============================================================================= 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 7.072 -1.079 -2.861 -99.200 -91.000 TRP6 13 1.020 5.372 -1.079 -1.226 -99.200 -91.000 TYR 20 0.840 1.957 -18.075 -0.028 -99.200 -91.000 PHE 25 1.000 -0.498 -15.355 -3.919 -99.200 -91.000 PHE 30 1.000 -1.446 -6.071 -9.002 -99.200 -91.000 TYR 54 0.840 11.300 -4.797 -2.759 -99.200 -91.000 PHE 56 1.000 10.312 -2.565 -7.835 -99.200 -91.000 PHE 59 1.000 -0.431 -2.344 -13.285 -99.200 -91.000 HIS 70 0.900 -5.009 6.562 -6.417 -99.200 -91.000 PHE 86 1.000 -4.978 -6.401 -3.607 -99.200 -91.000 TYR 90 0.840 1.746 7.559 -7.189 -99.200 -91.000 TYR 93 0.840 9.499 2.727 -1.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2divA4 GLY 1 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 2divA4 GLY 1 HA3 -0.01 -0.14 0.15 -0.51 4.01 3.50 2divA4 SER 2 H -0.01 -0.16 0.13 -0.55 8.46 7.88 2divA4 SER 2 HA -0.01 0.27 0.87 -0.75 4.49 4.86 2divA4 SER 2 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 2divA4 SER 2 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2divA4 SER 3 H -0.00 -0.12 0.19 -0.55 8.46 7.98 2divA4 SER 3 HA -0.00 0.23 0.82 -0.75 4.49 4.78 2divA4 SER 3 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 2divA4 SER 3 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 2divA4 GLY 4 H -0.00 -0.10 0.09 -0.55 8.43 7.87 2divA4 GLY 4 HA2 0.00 -0.01 0.27 -0.51 4.01 3.75 2divA4 GLY 4 HA3 0.00 0.30 0.86 -0.51 4.01 4.66 2divA4 SER 5 H 0.00 0.13 0.12 -0.55 8.46 8.18 2divA4 SER 5 HA 0.00 0.02 0.33 -0.75 4.49 4.09 2divA4 SER 5 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 2divA4 SER 5 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2divA4 SER 6 H 0.00 0.01 -0.29 -0.55 8.46 7.63 2divA4 SER 6 HA -0.01 0.20 0.93 -0.75 4.49 4.86 2divA4 SER 6 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2divA4 SER 6 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2divA4 GLY 7 H -0.01 0.21 0.06 -0.55 8.43 8.14 2divA4 GLY 7 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 2divA4 GLY 7 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 2divA4 MET 8 H -0.06 0.15 0.08 -0.55 8.47 8.10 2divA4 MET 8 HA -0.02 0.04 0.59 -0.75 4.52 4.37 2divA4 MET 8 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.11 2divA4 MET 8 HB3 -0.17 0.00 0.04 -0.04 2.03 1.85 2divA4 MET 8 HG2 -0.13 -0.04 0.09 -0.04 2.63 2.51 2divA4 MET 8 HG3 -0.05 0.05 0.11 -0.04 2.56 2.63 2divA4 MET 8 HE3 -1.27 -0.01 -0.03 -0.04 2.10 0.74 2divA4 ALA 9 H 0.01 0.39 0.02 -0.55 8.40 8.27 2divA4 ALA 9 HA 0.02 0.22 0.76 -0.75 4.34 4.58 2divA4 ALA 9 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2divA4 ALA 10 H 0.04 0.11 0.06 -0.55 8.40 8.06 2divA4 ALA 10 HA 0.07 0.17 0.62 -0.75 4.34 4.46 2divA4 ALA 10 HB3 0.08 -0.02 -0.10 -0.04 1.41 1.33 2divA4 SER 11 H 0.09 0.09 -0.58 -0.55 8.46 7.52 2divA4 SER 11 HA 0.28 0.30 1.05 -0.75 4.49 5.36 2divA4 SER 11 HB2 0.09 -0.02 -0.10 -0.04 3.95 3.88 2divA4 SER 11 HB3 0.16 0.10 -0.11 -0.04 3.93 4.04 2divA4 LEU 12 H 0.29 0.62 0.37 -0.55 8.37 9.10 2divA4 LEU 12 HA 0.24 0.09 0.98 -0.75 4.35 4.91 2divA4 LEU 12 HB2 0.25 -0.01 0.00 -0.04 1.64 1.84 2divA4 LEU 12 HB3 0.16 0.07 0.04 -0.04 1.64 1.87 2divA4 LEU 12 HG 0.03 -0.09 -0.54 -0.04 1.64 1.00 2divA4 LEU 12 HD13 -0.32 0.04 -0.13 -0.04 0.93 0.48 2divA4 LEU 12 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 2divA4 TRP 13 H 0.38 0.63 0.29 -0.55 7.97 8.71 2divA4 TRP 13 HA 0.10 0.12 0.84 -0.75 4.62 4.92 2divA4 TRP 13 HB2 -0.01 0.01 -0.05 -0.04 3.23 3.14 2divA4 TRP 13 HB3 -0.09 0.09 -0.03 -0.04 3.23 3.16 2divA4 TRP 13 HD1 -0.49 0.01 -0.11 -0.04 7.22 6.59 2divA4 TRP 13 HE1 -0.59 -0.00 -0.14 -0.04 10.20 9.42 2divA4 TRP 13 HE3 -0.06 -0.17 -0.14 -0.04 7.59 7.18 2divA4 TRP 13 HZ2 -0.06 0.00 -0.05 -0.04 7.44 7.30 2divA4 TRP 13 HZ3 -0.00 0.04 -0.51 -0.04 7.13 6.61 2divA4 TRP 13 HH2 0.01 0.05 -0.13 -0.04 7.19 7.08 2divA4 MET 14 H -0.73 0.44 0.28 -0.55 8.47 7.92 2divA4 MET 14 HA -0.75 0.43 1.10 -0.75 4.52 4.55 2divA4 MET 14 HB2 0.01 -0.03 -0.12 -0.04 2.15 1.96 2divA4 MET 14 HB3 -0.19 -0.07 0.20 -0.04 2.03 1.93 2divA4 MET 14 HG2 -0.19 0.05 -0.11 -0.04 2.63 2.34 2divA4 MET 14 HG3 -0.07 0.14 0.01 -0.04 2.56 2.59 2divA4 MET 14 HE3 0.09 0.01 -0.07 -0.04 2.10 2.10 2divA4 GLY 15 H -2.31 0.26 0.05 -0.55 8.43 5.88 2divA4 GLY 15 HA2 -0.37 0.11 1.04 -0.51 4.01 4.28 2divA4 GLY 15 HA3 -0.31 -0.04 0.37 -0.51 4.01 3.53 2divA4 ASP 16 H 0.10 0.10 0.18 -0.55 8.40 8.23 2divA4 ASP 16 HA 0.04 0.02 0.39 -0.75 4.63 4.33 2divA4 ASP 16 HB2 0.03 0.01 -0.31 -0.04 2.71 2.40 2divA4 ASP 16 HB3 0.01 0.00 0.26 -0.04 2.70 2.93 2divA4 LEU 17 H -0.05 0.54 -0.31 -0.55 8.37 8.00 2divA4 LEU 17 HA -0.07 0.09 0.56 -0.75 4.35 4.17 2divA4 LEU 17 HB2 -0.09 -0.10 -0.33 -0.04 1.64 1.08 2divA4 LEU 17 HB3 -0.11 -0.11 -0.02 -0.04 1.64 1.36 2divA4 LEU 17 HG -0.18 0.08 -0.17 -0.04 1.64 1.33 2divA4 LEU 17 HD13 -0.17 -0.06 -0.16 -0.04 0.93 0.50 2divA4 LEU 17 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 2divA4 GLU 18 H -0.08 0.05 0.11 -0.55 8.60 8.14 2divA4 GLU 18 HA -0.02 0.26 0.65 -0.75 4.29 4.42 2divA4 GLU 18 HB2 0.12 -0.05 0.06 -0.04 2.09 2.17 2divA4 GLU 18 HB3 0.08 -0.05 0.04 -0.04 1.99 2.01 2divA4 GLU 18 HG2 -0.03 0.06 -0.08 -0.04 2.34 2.24 2divA4 GLU 18 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 2divA4 PRO 19 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2divA4 PRO 19 HB2 -0.00 0.02 0.10 -0.04 2.28 2.36 2divA4 PRO 19 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 2divA4 PRO 19 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.97 2divA4 PRO 19 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 2divA4 PRO 19 HD2 -0.05 0.09 0.20 -0.04 3.68 3.88 2divA4 PRO 19 HD3 -0.03 0.22 0.20 -0.04 3.65 4.00 2divA4 TYR 20 H 0.22 0.00 -0.87 -0.55 8.29 7.09 2divA4 TYR 20 HA -0.09 0.24 0.80 -0.75 4.56 4.76 2divA4 TYR 20 HB2 -0.08 0.02 0.10 -0.04 3.06 3.05 2divA4 TYR 20 HB3 -0.09 -0.00 -0.11 -0.04 2.98 2.74 2divA4 TYR 20 HD2 -0.15 -0.04 -0.12 -0.04 7.15 6.80 2divA4 TYR 20 HE2 -0.17 -0.00 -0.05 -0.04 6.85 6.59 2divA4 MET 21 H -0.13 0.38 -0.18 -0.55 8.47 7.99 2divA4 MET 21 HA -0.75 0.11 0.86 -0.75 4.52 3.99 2divA4 MET 21 HB2 -0.19 0.14 0.08 -0.04 2.15 2.14 2divA4 MET 21 HB3 -0.26 -0.04 -0.04 -0.04 2.03 1.64 2divA4 MET 21 HG2 -0.91 0.07 -0.13 -0.04 2.63 1.62 2divA4 MET 21 HG3 -0.18 -0.04 0.06 -0.04 2.56 2.36 2divA4 MET 21 HE3 -0.18 0.04 -0.04 -0.04 2.10 1.88 2divA4 ASP 22 H -0.13 0.15 0.18 -0.55 8.40 8.06 2divA4 ASP 22 HA -0.06 0.27 0.84 -0.75 4.63 4.93 2divA4 ASP 22 HB2 -0.02 -0.10 -0.01 -0.04 2.71 2.53 2divA4 ASP 22 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 2divA4 GLU 23 H -0.02 0.25 0.11 -0.55 8.60 8.39 2divA4 GLU 23 HA -0.00 0.05 0.27 -0.75 4.29 3.86 2divA4 GLU 23 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 2divA4 GLU 23 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 2divA4 GLU 23 HG2 -0.02 0.26 0.06 -0.04 2.34 2.60 2divA4 GLU 23 HG3 -0.03 -0.11 0.11 -0.04 2.34 2.28 2divA4 ASN 24 H 0.00 0.09 -0.21 -0.55 8.53 7.87 2divA4 ASN 24 HA -0.00 0.09 0.32 -0.75 4.76 4.41 2divA4 ASN 24 HB2 0.01 -0.07 0.04 -0.04 2.88 2.82 2divA4 ASN 24 HB3 0.00 0.08 -0.07 -0.04 2.79 2.77 2divA4 ASN 24 HD21 -0.00 0.01 0.00 -0.04 7.03 6.99 2divA4 ASN 24 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2divA4 PHE 25 H 0.11 0.06 -0.31 -0.55 8.34 7.65 2divA4 PHE 25 HA -0.06 0.11 0.47 -0.75 4.62 4.38 2divA4 PHE 25 HB2 -0.18 0.02 0.15 -0.04 3.15 3.10 2divA4 PHE 25 HB3 -0.14 -0.16 0.27 -0.04 3.06 2.99 2divA4 PHE 25 HD2 -0.17 0.01 -0.22 -0.04 7.28 6.86 2divA4 PHE 25 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.23 2divA4 PHE 25 HZ 0.01 -0.01 -0.20 -0.04 7.32 7.08 2divA4 ILE 26 H 0.24 0.46 0.02 -0.55 8.25 8.41 2divA4 ILE 26 HA 0.31 0.05 0.29 -0.75 4.18 4.08 2divA4 ILE 26 HB 0.09 -0.01 -0.04 -0.04 1.89 1.88 2divA4 ILE 26 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.29 2divA4 ILE 26 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.92 2divA4 ILE 26 HG23 0.22 0.01 -0.20 -0.04 0.93 0.91 2divA4 ILE 26 HD13 0.08 0.02 -0.09 -0.04 0.88 0.85 2divA4 SER 27 H 0.07 0.67 -0.24 -0.55 8.46 8.42 2divA4 SER 27 HA 0.06 -0.04 0.32 -0.75 4.49 4.08 2divA4 SER 27 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 2divA4 SER 27 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.81 2divA4 ARG 28 H -0.01 0.41 -0.24 -0.55 8.46 8.06 2divA4 ARG 28 HA -0.03 -0.04 0.40 -0.75 4.34 3.92 2divA4 ARG 28 HB2 -0.23 0.19 0.31 -0.04 1.90 2.12 2divA4 ARG 28 HB3 -0.19 -0.06 -0.01 -0.04 1.80 1.51 2divA4 ARG 28 HG2 -0.06 -0.08 0.07 -0.04 1.67 1.57 2divA4 ARG 28 HG3 -0.07 0.24 0.14 -0.04 1.67 1.93 2divA4 ARG 28 HD2 -0.12 -0.00 -0.00 -0.04 3.22 3.05 2divA4 ARG 28 HD3 -0.07 -0.04 -0.00 -0.04 3.22 3.07 2divA4 ALA 29 H -0.04 0.51 -0.20 -0.55 8.40 8.12 2divA4 ALA 29 HA -0.03 0.03 0.37 -0.75 4.34 3.95 2divA4 ALA 29 HB3 0.10 0.06 0.08 -0.04 1.41 1.61 2divA4 PHE 30 H 0.36 0.37 -0.08 -0.55 8.34 8.44 2divA4 PHE 30 HA -0.00 0.04 0.34 -0.75 4.62 4.25 2divA4 PHE 30 HB2 0.02 0.08 0.15 -0.04 3.15 3.36 2divA4 PHE 30 HB3 0.05 -0.03 -0.11 -0.04 3.06 2.93 2divA4 PHE 30 HD2 0.11 0.16 -0.05 -0.04 7.28 7.46 2divA4 PHE 30 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.33 2divA4 PHE 30 HZ 0.11 -0.01 -0.13 -0.04 7.32 7.25 2divA4 ALA 31 H 0.16 0.48 -0.02 -0.55 8.40 8.49 2divA4 ALA 31 HA 0.07 0.16 0.45 -0.75 4.34 4.27 2divA4 ALA 31 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 2divA4 THR 32 H 0.03 0.67 -0.20 -0.55 8.28 8.23 2divA4 THR 32 HA 0.01 -0.05 0.42 -0.75 4.39 4.02 2divA4 THR 32 HB 0.03 0.22 0.20 -0.04 4.32 4.73 2divA4 THR 32 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 2divA4 MET 33 H 0.04 0.49 -0.12 -0.55 8.47 8.33 2divA4 MET 33 HA 0.02 0.02 0.48 -0.75 4.52 4.28 2divA4 MET 33 HB2 -0.11 0.09 0.14 -0.04 2.15 2.22 2divA4 MET 33 HB3 -0.12 -0.05 0.08 -0.04 2.03 1.90 2divA4 MET 33 HG2 0.16 0.04 0.06 -0.04 2.63 2.84 2divA4 MET 33 HG3 -0.38 -0.06 0.00 -0.04 2.56 2.08 2divA4 MET 33 HE3 0.06 0.02 0.02 -0.04 2.10 2.16 2divA4 GLY 34 H 0.03 0.39 -0.81 -0.55 8.43 7.49 2divA4 GLY 34 HA2 0.03 0.02 0.29 -0.51 4.01 3.83 2divA4 GLY 34 HA3 0.02 0.05 0.64 -0.51 4.01 4.20 2divA4 GLU 35 H 0.08 0.42 -0.02 -0.55 8.60 8.53 2divA4 GLU 35 HA 0.10 0.13 0.84 -0.75 4.29 4.61 2divA4 GLU 35 HB2 0.21 0.10 -0.13 -0.04 2.09 2.23 2divA4 GLU 35 HB3 0.34 -0.09 -0.23 -0.04 1.99 1.97 2divA4 GLU 35 HG2 0.05 0.12 -0.35 -0.04 2.34 2.12 2divA4 GLU 35 HG3 0.14 0.01 -0.09 -0.04 2.34 2.37 2divA4 THR 36 H 0.11 0.16 0.02 -0.55 8.28 8.03 2divA4 THR 36 HA 0.01 0.15 0.74 -0.75 4.39 4.54 2divA4 THR 36 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 2divA4 THR 36 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 2divA4 VAL 37 H -0.08 0.24 0.09 -0.55 8.24 7.93 2divA4 VAL 37 HA -0.78 0.09 0.54 -0.75 4.13 3.23 2divA4 VAL 37 HB -0.39 0.04 0.03 -0.04 2.12 1.75 2divA4 VAL 37 HG13 -0.16 -0.02 -0.08 -0.04 0.97 0.67 2divA4 VAL 37 HG23 -0.75 -0.03 -0.04 -0.04 0.95 0.09 2divA4 MET 38 H -0.67 0.46 0.27 -0.55 8.47 7.97 2divA4 MET 38 HA -0.16 0.12 0.51 -0.75 4.52 4.24 2divA4 MET 38 HB2 -0.26 0.02 -0.34 -0.04 2.15 1.54 2divA4 MET 38 HB3 -0.12 -0.02 -0.15 -0.04 2.03 1.70 2divA4 MET 38 HG2 -0.17 0.03 -0.02 -0.04 2.63 2.42 2divA4 MET 38 HG3 -0.06 -0.03 -0.40 -0.04 2.56 2.02 2divA4 MET 38 HE3 -0.03 0.02 -0.09 -0.04 2.10 1.97 2divA4 SER 39 H -0.29 0.21 0.20 -0.55 8.46 8.04 2divA4 SER 39 HA -0.11 0.18 0.55 -0.75 4.49 4.36 2divA4 SER 39 HB2 -0.08 0.05 -0.33 -0.04 3.95 3.55 2divA4 SER 39 HB3 -0.07 -0.06 -0.10 -0.04 3.93 3.66 2divA4 VAL 40 H -0.06 0.24 0.17 -0.55 8.24 8.04 2divA4 VAL 40 HA -0.05 0.44 0.99 -0.75 4.13 4.76 2divA4 VAL 40 HB -0.09 0.09 -0.11 -0.04 2.12 1.97 2divA4 VAL 40 HG13 -0.05 0.00 -0.00 -0.04 0.97 0.88 2divA4 VAL 40 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.63 2divA4 LYS 41 H 0.03 0.60 0.28 -0.55 8.42 8.78 2divA4 LYS 41 HA -0.00 0.15 1.00 -0.75 4.32 4.72 2divA4 LYS 41 HB2 0.06 -0.00 -0.08 -0.04 1.87 1.81 2divA4 LYS 41 HB3 0.15 -0.06 0.12 -0.04 1.79 1.97 2divA4 LYS 41 HG2 0.03 0.07 -0.05 -0.04 1.46 1.46 2divA4 LYS 41 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2divA4 LYS 41 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2divA4 LYS 41 HD3 0.13 -0.03 -0.06 -0.04 1.68 1.68 2divA4 LYS 41 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2divA4 LYS 41 HE3 0.03 0.05 -0.05 -0.04 2.99 2.98 2divA4 ILE 42 H -0.04 0.17 0.13 -0.55 8.25 7.96 2divA4 ILE 42 HA -0.16 0.13 0.80 -0.75 4.18 4.19 2divA4 ILE 42 HB -0.07 0.01 0.12 -0.04 1.89 1.90 2divA4 ILE 42 HG12 -0.05 -0.09 -0.04 -0.04 1.49 1.27 2divA4 ILE 42 HG13 -0.06 -0.05 0.04 -0.04 1.21 1.10 2divA4 ILE 42 HG23 -0.13 0.07 -0.09 -0.04 0.93 0.74 2divA4 ILE 42 HD13 -0.08 0.00 -0.31 -0.04 0.88 0.45 2divA4 ILE 43 H -0.36 0.44 0.35 -0.55 8.25 8.12 2divA4 ILE 43 HA -0.11 0.09 0.65 -0.75 4.18 4.04 2divA4 ILE 43 HB -0.87 -0.02 0.27 -0.04 1.89 1.23 2divA4 ILE 43 HG12 -0.59 0.08 0.09 -0.04 1.49 1.02 2divA4 ILE 43 HG13 -0.21 -0.00 -0.01 -0.04 1.21 0.94 2divA4 ILE 43 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.75 2divA4 ILE 43 HD13 0.10 -0.00 -0.14 -0.04 0.88 0.80 2divA4 ARG 44 H -0.06 0.25 0.26 -0.55 8.46 8.35 2divA4 ARG 44 HA -0.06 0.14 0.88 -0.75 4.34 4.55 2divA4 ARG 44 HB2 -0.03 0.01 -0.05 -0.04 1.90 1.78 2divA4 ARG 44 HB3 -0.03 0.18 -0.27 -0.04 1.80 1.63 2divA4 ARG 44 HG2 -0.08 -0.06 -0.38 -0.04 1.67 1.10 2divA4 ARG 44 HG3 -0.07 0.08 -0.27 -0.04 1.67 1.37 2divA4 ARG 44 HD2 -0.04 0.35 0.02 -0.04 3.22 3.51 2divA4 ARG 44 HD3 -0.05 -0.05 -0.04 -0.04 3.22 3.04 2divA4 ASN 45 H -0.02 0.37 -0.02 -0.55 8.53 8.32 2divA4 ASN 45 HA 0.01 0.18 0.65 -0.75 4.76 4.85 2divA4 ASN 45 HB2 0.01 0.24 0.15 -0.04 2.88 3.24 2divA4 ASN 45 HB3 0.00 -0.44 0.14 -0.04 2.79 2.46 2divA4 ASN 45 HD21 0.01 0.06 0.08 -0.04 7.03 7.14 2divA4 ASN 45 HD22 0.02 0.10 0.07 -0.04 7.74 7.89 2divA4 ARG 46 H 0.01 0.15 0.21 -0.55 8.46 8.27 2divA4 ARG 46 HA 0.00 0.26 0.71 -0.75 4.34 4.56 2divA4 ARG 46 HB2 0.01 0.06 0.11 -0.04 1.90 2.03 2divA4 ARG 46 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 2divA4 ARG 46 HG2 0.01 -0.01 0.09 -0.04 1.67 1.73 2divA4 ARG 46 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.55 2divA4 ARG 46 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 2divA4 ARG 46 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2divA4 LEU 47 H 0.01 -0.14 0.01 -0.55 8.37 7.71 2divA4 LEU 47 HA 0.00 0.27 0.81 -0.75 4.35 4.68 2divA4 LEU 47 HB2 0.01 -0.12 0.16 -0.04 1.64 1.65 2divA4 LEU 47 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 2divA4 LEU 47 HG 0.01 -0.02 -0.08 -0.04 1.64 1.50 2divA4 LEU 47 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2divA4 LEU 47 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2divA4 THR 48 H 0.01 -0.10 0.06 -0.55 8.28 7.70 2divA4 THR 48 HA 0.00 0.26 0.71 -0.75 4.39 4.61 2divA4 THR 48 HB 0.00 0.09 0.08 -0.04 4.32 4.45 2divA4 THR 48 HG23 0.01 0.01 0.00 -0.04 1.22 1.19 2divA4 GLY 49 H -0.00 -0.16 -0.17 -0.55 8.43 7.55 2divA4 GLY 49 HA2 -0.01 0.34 0.29 -0.51 4.01 4.12 2divA4 GLY 49 HA3 -0.01 0.18 0.50 -0.51 4.01 4.17 2divA4 ILE 50 H -0.01 -0.10 -0.48 -0.55 8.25 7.12 2divA4 ILE 50 HA -0.02 0.22 0.51 -0.75 4.18 4.14 2divA4 ILE 50 HB -0.00 -0.12 0.01 -0.04 1.89 1.73 2divA4 ILE 50 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.51 2divA4 ILE 50 HG13 -0.00 -0.03 -0.11 -0.04 1.21 1.03 2divA4 ILE 50 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.81 2divA4 ILE 50 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 2divA4 PRO 51 HA -0.08 0.15 0.56 -0.51 4.44 4.55 2divA4 PRO 51 HB2 -0.10 -0.10 0.00 -0.04 2.28 2.04 2divA4 PRO 51 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 2divA4 PRO 51 HG2 -0.04 -0.00 0.11 -0.04 2.03 2.05 2divA4 PRO 51 HG3 -0.05 0.10 0.07 -0.04 2.03 2.10 2divA4 PRO 51 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 2divA4 PRO 51 HD3 -0.03 0.23 0.26 -0.04 3.65 4.06 2divA4 ALA 52 H -0.10 0.58 0.42 -0.55 8.40 8.76 2divA4 ALA 52 HA 0.04 0.01 0.32 -0.75 4.34 3.95 2divA4 ALA 52 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2divA4 GLY 53 H -0.11 -0.03 -0.70 -0.55 8.43 7.04 2divA4 GLY 53 HA2 -0.03 0.11 0.13 -0.51 4.01 3.72 2divA4 GLY 53 HA3 0.06 0.20 0.92 -0.51 4.01 4.68 2divA4 TYR 54 H -0.25 0.07 0.10 -0.55 8.29 7.65 2divA4 TYR 54 HA -0.32 0.34 0.92 -0.75 4.56 4.74 2divA4 TYR 54 HB2 -0.61 0.04 -0.13 -0.04 3.06 2.31 2divA4 TYR 54 HB3 -0.07 -0.03 -0.23 -0.04 2.98 2.61 2divA4 TYR 54 HD2 -0.32 0.03 -0.30 -0.04 7.15 6.52 2divA4 TYR 54 HE2 -0.11 0.01 -0.08 -0.04 6.85 6.62 2divA4 CYS 55 H -0.37 0.85 0.40 -0.55 8.50 8.83 2divA4 CYS 55 HA -0.39 0.14 0.98 -0.75 4.58 4.56 2divA4 CYS 55 HB2 -0.12 0.02 -0.17 -0.04 2.97 2.67 2divA4 CYS 55 HB3 -0.18 -0.05 -0.22 -0.04 2.97 2.48 2divA4 PHE 56 H -0.01 0.50 0.36 -0.55 8.34 8.63 2divA4 PHE 56 HA 0.05 0.31 1.07 -0.75 4.62 5.30 2divA4 PHE 56 HB2 0.03 -0.05 0.14 -0.04 3.15 3.24 2divA4 PHE 56 HB3 0.06 -0.00 -0.03 -0.04 3.06 3.05 2divA4 PHE 56 HD2 0.12 0.04 -0.05 -0.04 7.28 7.35 2divA4 PHE 56 HE2 0.25 0.02 -0.06 -0.04 7.38 7.56 2divA4 PHE 56 HZ 0.26 0.04 -0.06 -0.04 7.32 7.52 2divA4 VAL 57 H 0.22 0.60 0.34 -0.55 8.24 8.86 2divA4 VAL 57 HA -0.08 0.34 1.19 -0.75 4.13 4.81 2divA4 VAL 57 HB -0.28 0.04 -0.02 -0.04 2.12 1.82 2divA4 VAL 57 HG13 -0.37 0.02 -0.10 -0.04 0.97 0.48 2divA4 VAL 57 HG23 0.22 -0.01 0.04 -0.04 0.95 1.15 2divA4 GLU 58 H -0.18 0.53 0.29 -0.55 8.60 8.70 2divA4 GLU 58 HA 0.07 0.10 0.70 -0.75 4.29 4.41 2divA4 GLU 58 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.97 2divA4 GLU 58 HB3 -0.12 -0.09 0.00 -0.04 1.99 1.75 2divA4 GLU 58 HG2 -0.02 0.13 -0.06 -0.04 2.34 2.35 2divA4 GLU 58 HG3 0.02 -0.07 -0.04 -0.04 2.34 2.21 2divA4 PHE 59 H 0.14 0.26 0.13 -0.55 8.34 8.31 2divA4 PHE 59 HA -0.04 0.11 0.79 -0.75 4.62 4.72 2divA4 PHE 59 HB2 0.00 0.33 0.05 -0.04 3.15 3.49 2divA4 PHE 59 HB3 -0.00 -0.18 0.11 -0.04 3.06 2.94 2divA4 PHE 59 HD2 -0.03 0.00 -0.18 -0.04 7.28 7.04 2divA4 PHE 59 HE2 -0.09 -0.02 -0.19 -0.04 7.38 7.04 2divA4 PHE 59 HZ -0.40 0.03 -0.15 -0.04 7.32 6.76 2divA4 ALA 60 H 0.19 0.19 0.15 -0.55 8.40 8.38 2divA4 ALA 60 HA 0.04 0.08 0.41 -0.75 4.34 4.13 2divA4 ALA 60 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 2divA4 ASP 61 H 0.10 0.13 0.01 -0.55 8.40 8.09 2divA4 ASP 61 HA 0.05 0.20 0.57 -0.75 4.63 4.69 2divA4 ASP 61 HB2 0.04 -0.09 -0.04 -0.04 2.71 2.58 2divA4 ASP 61 HB3 0.03 -0.08 0.15 -0.04 2.70 2.76 2divA4 LEU 62 H 0.03 0.21 0.12 -0.55 8.37 8.19 2divA4 LEU 62 HA 0.05 0.16 0.45 -0.75 4.35 4.25 2divA4 LEU 62 HB2 0.02 0.14 0.12 -0.04 1.64 1.88 2divA4 LEU 62 HB3 0.02 -0.07 0.15 -0.04 1.64 1.69 2divA4 LEU 62 HG 0.03 -0.06 -0.19 -0.04 1.64 1.38 2divA4 LEU 62 HD13 0.01 0.08 0.10 -0.04 0.93 1.08 2divA4 LEU 62 HD23 -0.03 0.02 0.01 -0.04 0.89 0.84 2divA4 ALA 63 H 0.02 0.10 -0.08 -0.55 8.40 7.90 2divA4 ALA 63 HA 0.03 0.11 0.35 -0.75 4.34 4.08 2divA4 ALA 63 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 2divA4 THR 64 H 0.03 0.03 -0.32 -0.55 8.28 7.46 2divA4 THR 64 HA 0.01 0.09 0.39 -0.75 4.39 4.13 2divA4 THR 64 HB 0.06 -0.04 0.11 -0.04 4.32 4.40 2divA4 THR 64 HG23 0.06 0.03 -0.06 -0.04 1.22 1.21 2divA4 ALA 65 H -0.04 0.43 -0.16 -0.55 8.40 8.10 2divA4 ALA 65 HA -0.62 0.02 0.26 -0.75 4.34 3.25 2divA4 ALA 65 HB3 -0.10 0.03 -0.06 -0.04 1.41 1.24 2divA4 GLU 66 H 0.02 0.58 -0.27 -0.55 8.60 8.38 2divA4 GLU 66 HA 0.09 0.03 0.38 -0.75 4.29 4.03 2divA4 GLU 66 HB2 0.10 0.20 0.22 -0.04 2.09 2.57 2divA4 GLU 66 HB3 0.20 -0.00 0.02 -0.04 1.99 2.16 2divA4 GLU 66 HG2 0.40 -0.01 0.01 -0.04 2.34 2.70 2divA4 GLU 66 HG3 0.26 0.00 0.00 -0.04 2.34 2.56 2divA4 LYS 67 H 0.05 0.41 0.06 -0.55 8.42 8.40 2divA4 LYS 67 HA 0.09 0.03 0.39 -0.75 4.32 4.07 2divA4 LYS 67 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 2divA4 LYS 67 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 2divA4 LYS 67 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 2divA4 LYS 67 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2divA4 LYS 67 HD2 0.04 -0.03 0.15 -0.04 1.69 1.81 2divA4 LYS 67 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 2divA4 LYS 67 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2divA4 LYS 67 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2divA4 CYS 68 H -0.06 0.48 -0.53 -0.55 8.50 7.83 2divA4 CYS 68 HA -0.04 0.10 0.54 -0.75 4.58 4.42 2divA4 CYS 68 HB2 -0.33 0.08 0.02 -0.04 2.97 2.70 2divA4 CYS 68 HB3 -0.14 -0.06 -0.02 -0.04 2.97 2.72 2divA4 LEU 69 H -0.09 0.46 -0.30 -0.55 8.37 7.89 2divA4 LEU 69 HA -0.13 0.08 0.71 -0.75 4.35 4.25 2divA4 LEU 69 HB2 -0.16 -0.07 0.02 -0.04 1.64 1.38 2divA4 LEU 69 HB3 -0.21 0.13 0.25 -0.04 1.64 1.77 2divA4 LEU 69 HG -0.49 0.03 -0.32 -0.04 1.64 0.82 2divA4 LEU 69 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 2divA4 LEU 69 HD23 -0.57 -0.03 -0.12 -0.04 0.89 0.12 2divA4 HIS 70 H 0.00 0.43 -0.03 -0.55 8.41 8.27 2divA4 HIS 70 HA -0.05 0.15 0.72 -0.75 4.63 4.71 2divA4 HIS 70 HB2 -0.03 0.04 0.08 -0.04 3.26 3.31 2divA4 HIS 70 HB3 -0.02 0.01 0.07 -0.04 3.20 3.21 2divA4 HIS 70 HD2 -0.02 0.04 0.04 -0.04 6.97 6.98 2divA4 HIS 70 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.68 2divA4 LYS 71 H -0.01 0.17 -0.30 -0.55 8.42 7.73 2divA4 LYS 71 HA 0.00 0.11 0.53 -0.75 4.32 4.20 2divA4 LYS 71 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 2divA4 LYS 71 HB3 -0.00 0.05 0.13 -0.04 1.79 1.92 2divA4 LYS 71 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.41 2divA4 LYS 71 HG3 -0.06 -0.07 -0.09 -0.04 1.46 1.19 2divA4 LYS 71 HD2 -0.11 0.02 -0.11 -0.04 1.69 1.45 2divA4 LYS 71 HD3 -0.15 0.01 -0.70 -0.04 1.68 0.80 2divA4 LYS 71 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.79 2divA4 LYS 71 HE3 -0.06 0.04 -0.20 -0.04 2.99 2.73 2divA4 ILE 72 H -0.12 0.01 -0.51 -0.55 8.25 7.07 2divA4 ILE 72 HA -0.20 0.22 0.83 -0.75 4.18 4.27 2divA4 ILE 72 HB -0.92 -0.06 -0.04 -0.04 1.89 0.82 2divA4 ILE 72 HG12 -0.21 0.00 -0.03 -0.04 1.49 1.21 2divA4 ILE 72 HG13 -0.23 -0.02 -0.02 -0.04 1.21 0.90 2divA4 ILE 72 HG23 -0.93 0.04 -0.08 -0.04 0.93 -0.08 2divA4 ILE 72 HD13 -0.32 -0.05 -0.04 -0.04 0.88 0.42 2divA4 ASN 73 H -0.08 0.01 -0.30 -0.55 8.53 7.61 2divA4 ASN 73 HA 0.01 0.07 0.53 -0.75 4.76 4.62 2divA4 ASN 73 HB2 -0.12 0.05 0.23 -0.04 2.88 3.00 2divA4 ASN 73 HB3 -0.08 -0.07 0.40 -0.04 2.79 2.99 2divA4 ASN 73 HD21 -0.01 0.07 0.11 -0.04 7.03 7.16 2divA4 ASN 73 HD22 -0.00 -0.08 0.02 -0.04 7.74 7.64 2divA4 GLY 74 H 0.10 0.47 0.47 -0.55 8.43 8.92 2divA4 GLY 74 HA2 0.06 -0.06 0.34 -0.51 4.01 3.84 2divA4 GLY 74 HA3 0.05 0.18 0.87 -0.51 4.01 4.59 2divA4 LYS 75 H 0.10 0.37 -0.19 -0.55 8.42 8.15 2divA4 LYS 75 HA 0.08 0.11 0.62 -0.75 4.32 4.38 2divA4 LYS 75 HB2 0.12 -0.00 0.13 -0.04 1.87 2.08 2divA4 LYS 75 HB3 0.17 0.08 0.08 -0.04 1.79 2.07 2divA4 LYS 75 HG2 0.04 -0.07 -0.19 -0.04 1.46 1.19 2divA4 LYS 75 HG3 0.02 0.20 0.05 -0.04 1.46 1.69 2divA4 LYS 75 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 2divA4 LYS 75 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.59 2divA4 LYS 75 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 2divA4 LYS 75 HE3 0.06 0.06 0.06 -0.04 2.99 3.13 2divA4 PRO 76 HA -0.06 0.04 0.56 -0.51 4.44 4.47 2divA4 PRO 76 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 2divA4 PRO 76 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 2divA4 PRO 76 HG2 0.04 0.03 0.09 -0.04 2.03 2.16 2divA4 PRO 76 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2divA4 PRO 76 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 2divA4 PRO 76 HD3 0.05 0.15 0.22 -0.04 3.65 4.02 2divA4 LEU 77 H -0.31 0.57 0.30 -0.55 8.37 8.38 2divA4 LEU 77 HA -1.31 0.17 0.62 -0.75 4.35 3.07 2divA4 LEU 77 HB2 -1.33 -0.01 -0.16 -0.04 1.64 0.09 2divA4 LEU 77 HB3 -0.43 -0.01 -0.13 -0.04 1.64 1.04 2divA4 LEU 77 HG -0.15 -0.13 -0.37 -0.04 1.64 0.95 2divA4 LEU 77 HD13 -0.35 0.04 -0.02 -0.04 0.93 0.57 2divA4 LEU 77 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2divA4 PRO 78 HA -0.04 0.06 0.42 -0.51 4.44 4.37 2divA4 PRO 78 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.16 2divA4 PRO 78 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2divA4 PRO 78 HG2 -0.01 -0.07 0.14 -0.04 2.03 2.05 2divA4 PRO 78 HG3 0.09 0.11 0.09 -0.04 2.03 2.28 2divA4 PRO 78 HD2 -0.13 0.01 0.22 -0.04 3.68 3.74 2divA4 PRO 78 HD3 0.13 0.34 0.26 -0.04 3.65 4.34 2divA4 GLY 79 H -0.02 0.18 0.10 -0.55 8.43 8.14 2divA4 GLY 79 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 2divA4 GLY 79 HA3 -0.03 0.09 0.53 -0.51 4.01 4.09 2divA4 ALA 80 H 0.10 0.34 -0.89 -0.55 8.40 7.40 2divA4 ALA 80 HA 0.22 -0.09 0.21 -0.75 4.34 3.93 2divA4 ALA 80 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2divA4 THR 81 H 0.08 0.06 0.07 -0.55 8.28 7.94 2divA4 THR 81 HA 0.00 0.36 0.86 -0.75 4.39 4.86 2divA4 THR 81 HB -0.12 -0.08 0.09 -0.04 4.32 4.18 2divA4 THR 81 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.14 2divA4 PRO 82 HA -0.02 0.06 0.41 -0.51 4.44 4.38 2divA4 PRO 82 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.27 2divA4 PRO 82 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 2divA4 PRO 82 HG2 -0.03 0.05 0.13 -0.04 2.03 2.14 2divA4 PRO 82 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 2divA4 PRO 82 HD2 -0.05 0.13 0.27 -0.04 3.68 3.99 2divA4 PRO 82 HD3 -0.05 0.06 0.20 -0.04 3.65 3.82 2divA4 ALA 83 H -0.03 0.18 -0.10 -0.55 8.40 7.91 2divA4 ALA 83 HA -0.02 0.28 0.41 -0.75 4.34 4.25 2divA4 ALA 83 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 2divA4 LYS 84 H -0.06 0.29 0.12 -0.55 8.42 8.22 2divA4 LYS 84 HA -0.04 0.18 0.83 -0.75 4.32 4.54 2divA4 LYS 84 HB2 -0.08 -0.02 -0.02 -0.04 1.87 1.71 2divA4 LYS 84 HB3 -0.06 0.05 0.15 -0.04 1.79 1.89 2divA4 LYS 84 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.36 2divA4 LYS 84 HG3 -0.03 -0.15 -0.71 -0.04 1.46 0.53 2divA4 LYS 84 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 2divA4 LYS 84 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.46 2divA4 LYS 84 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2divA4 LYS 84 HE3 -0.03 0.05 0.07 -0.04 2.99 3.03 2divA4 ARG 85 H -0.05 0.15 0.15 -0.55 8.46 8.16 2divA4 ARG 85 HA -0.09 0.12 0.88 -0.75 4.34 4.50 2divA4 ARG 85 HB2 -0.01 -0.04 -0.02 -0.04 1.90 1.79 2divA4 ARG 85 HB3 0.02 -0.01 -0.13 -0.04 1.80 1.64 2divA4 ARG 85 HG2 0.04 -0.02 -0.11 -0.04 1.67 1.54 2divA4 ARG 85 HG3 0.06 0.03 -0.23 -0.04 1.67 1.49 2divA4 ARG 85 HD2 0.03 0.25 -0.30 -0.04 3.22 3.17 2divA4 ARG 85 HD3 -0.01 -0.08 -0.22 -0.04 3.22 2.87 2divA4 PHE 86 H 0.08 0.76 0.18 -0.55 8.34 8.80 2divA4 PHE 86 HA -0.07 0.01 0.51 -0.75 4.62 4.32 2divA4 PHE 86 HB2 -0.05 0.27 0.34 -0.04 3.15 3.67 2divA4 PHE 86 HB3 -0.08 -0.11 -0.01 -0.04 3.06 2.82 2divA4 PHE 86 HD2 -0.14 0.01 -0.24 -0.04 7.28 6.86 2divA4 PHE 86 HE2 -0.25 0.03 -0.06 -0.04 7.38 7.06 2divA4 PHE 86 HZ -0.18 0.03 -0.07 -0.04 7.32 7.07 2divA4 LYS 87 H 0.04 0.29 0.17 -0.55 8.42 8.36 2divA4 LYS 87 HA 0.15 0.11 0.73 -0.75 4.32 4.56 2divA4 LYS 87 HB2 0.06 0.08 -0.00 -0.04 1.87 1.97 2divA4 LYS 87 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 2divA4 LYS 87 HG2 0.39 -0.10 -0.14 -0.04 1.46 1.57 2divA4 LYS 87 HG3 0.47 0.03 -0.14 -0.04 1.46 1.77 2divA4 LYS 87 HD2 0.12 0.04 -0.10 -0.04 1.69 1.71 2divA4 LYS 87 HD3 0.14 -0.02 -0.06 -0.04 1.68 1.71 2divA4 LYS 87 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.01 2divA4 LYS 87 HE3 0.19 -0.05 -0.06 -0.04 2.99 3.03 2divA4 LEU 88 H 0.16 0.29 0.18 -0.55 8.37 8.46 2divA4 LEU 88 HA 0.21 0.43 1.10 -0.75 4.35 5.34 2divA4 LEU 88 HB2 0.02 0.03 0.01 -0.04 1.64 1.67 2divA4 LEU 88 HB3 0.10 -0.04 0.05 -0.04 1.64 1.70 2divA4 LEU 88 HG 0.07 -0.03 -0.51 -0.04 1.64 1.12 2divA4 LEU 88 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.69 2divA4 LEU 88 HD23 0.11 0.05 -0.17 -0.04 0.89 0.85 2divA4 ASN 89 H 0.48 0.51 0.33 -0.55 8.53 9.31 2divA4 ASN 89 HA -0.03 0.14 0.63 -0.75 4.76 4.74 2divA4 ASN 89 HB2 -0.15 -0.04 -0.13 -0.04 2.88 2.52 2divA4 ASN 89 HB3 -0.07 -0.02 0.04 -0.04 2.79 2.70 2divA4 ASN 89 HD21 -0.04 -0.07 0.06 -0.04 7.03 6.93 2divA4 ASN 89 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 2divA4 TYR 90 H -0.03 0.17 0.13 -0.55 8.29 8.00 2divA4 TYR 90 HA 0.08 0.08 0.49 -0.75 4.56 4.45 2divA4 TYR 90 HB2 0.05 0.04 0.09 -0.04 3.06 3.20 2divA4 TYR 90 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.93 2divA4 TYR 90 HD2 0.03 0.01 0.04 -0.04 7.15 7.19 2divA4 TYR 90 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 2divA4 ALA 91 H 0.27 0.29 0.28 -0.55 8.40 8.70 2divA4 ALA 91 HA 0.28 0.01 0.30 -0.75 4.34 4.18 2divA4 ALA 91 HB3 0.13 0.08 0.04 -0.04 1.41 1.62 2divA4 THR 92 H 0.17 -0.06 -0.77 -0.55 8.28 7.08 2divA4 THR 92 HA 0.12 0.18 0.71 -0.75 4.39 4.64 2divA4 THR 92 HB 0.03 -0.01 0.02 -0.04 4.32 4.32 2divA4 THR 92 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2divA4 TYR 93 H 0.30 0.27 -0.52 -0.55 8.29 7.78 2divA4 TYR 93 HA -0.04 0.02 0.43 -0.75 4.56 4.22 2divA4 TYR 93 HB2 -0.25 -0.07 0.05 -0.04 3.06 2.75 2divA4 TYR 93 HB3 -0.18 0.22 0.01 -0.04 2.98 2.99 2divA4 TYR 93 HD2 -0.42 0.01 -0.11 -0.04 7.15 6.60 2divA4 TYR 93 HE2 -0.35 -0.00 -0.10 -0.04 6.85 6.35 2divA4 SER 94 H -0.25 0.17 0.10 -0.55 8.46 7.93 2divA4 SER 94 HA -0.63 0.02 0.42 -0.75 4.49 3.54 2divA4 SER 94 HB2 -0.13 0.21 -0.41 -0.04 3.95 3.57 2divA4 SER 94 HB3 -0.13 -0.04 -0.03 -0.04 3.93 3.69 2divA4 GLY 95 H -0.37 0.17 -0.01 -0.55 8.43 7.68 2divA4 GLY 95 HA2 -0.14 0.18 0.92 -0.51 4.01 4.46 2divA4 GLY 95 HA3 -0.19 0.02 0.32 -0.51 4.01 3.66 2divA4 PRO 96 HA -0.07 0.07 0.42 -0.51 4.44 4.36 2divA4 PRO 96 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.19 2divA4 PRO 96 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 2divA4 PRO 96 HG2 -0.05 -0.07 0.12 -0.04 2.03 1.99 2divA4 PRO 96 HG3 -0.05 0.07 0.03 -0.04 2.03 2.03 2divA4 PRO 96 HD2 -0.09 0.17 0.13 -0.04 3.68 3.85 2divA4 PRO 96 HD3 -0.11 0.10 -0.19 -0.04 3.65 3.40 2divA4 SER 97 H -0.05 0.05 -0.01 -0.55 8.46 7.91 2divA4 SER 97 HA -0.03 -0.02 0.34 -0.75 4.49 4.02 2divA4 SER 97 HB2 -0.04 -0.00 0.00 -0.04 3.95 3.87 2divA4 SER 97 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2divA4 SER 98 H -0.02 0.17 0.23 -0.55 8.46 8.30 2divA4 SER 98 HA -0.02 0.11 0.54 -0.75 4.49 4.37 2divA4 SER 98 HB2 -0.02 -0.06 -0.03 -0.04 3.95 3.80 2divA4 SER 98 HB3 -0.01 -0.10 0.11 -0.04 3.93 3.89 2divA4 GLY 99 H -0.01 0.19 0.06 -0.55 8.43 8.13 2divA4 GLY 99 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2divA4 GLY 99 HA3 -0.01 0.22 0.64 -0.51 4.01 4.35