============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 8 0.840 46.424 23.792 6.730 -99.200 -91.000 TRP 15 1.040 54.157 22.505 15.233 -99.200 -91.000 TRP6 15 1.020 53.360 23.917 16.944 -99.200 -91.000 PHE 17 1.000 54.653 17.944 18.884 -99.200 -91.000 TYR 43 0.840 61.036 17.955 10.333 -99.200 -91.000 TYR 51 0.840 58.884 15.597 6.885 -99.200 -91.000 HIS 59 0.900 47.829 10.655 6.423 -99.200 -91.000 PHE 60 1.000 49.061 18.750 9.203 -99.200 -91.000 TYR 64 0.840 36.019 26.662 14.589 -99.200 -91.000 PHE 68 1.000 49.166 20.302 17.541 -99.200 -91.000 TYR 75 0.840 53.903 6.299 20.787 -99.200 -91.000 TRP 77 1.040 52.724 13.053 18.688 -99.200 -91.000 TRP6 77 1.020 54.332 13.545 20.345 -99.200 -91.000 PHE 78 1.000 43.591 17.597 21.794 -99.200 -91.000 PHE 80 1.000 41.739 21.874 23.658 -99.200 -91.000 PHE 81 1.000 46.961 25.632 17.414 -99.200 -91.000 TYR 83 0.840 43.523 28.825 26.695 -99.200 -91.000 TYR 93 0.840 51.759 33.769 24.503 -99.200 -91.000 TRP 101 1.040 46.029 14.705 28.054 -99.200 -91.000 TRP6 101 1.020 44.956 16.759 27.569 -99.200 -91.000 HIS 103 0.900 46.282 8.167 23.046 -99.200 -91.000 TRP 110 1.040 47.023 7.254 27.619 -99.200 -91.000 TRP6 110 1.020 45.484 9.002 27.204 -99.200 -91.000 PHE 113 1.000 51.959 17.037 22.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djfA1 ASP 1 HA 0.00 -0.13 0.22 -0.75 4.63 3.96 2djfA1 ASP 1 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.61 2djfA1 ASP 1 HB3 0.02 0.19 -0.02 -0.04 2.70 2.86 2djfA1 THR 2 H -0.16 0.02 0.11 -0.55 8.28 7.71 2djfA1 THR 2 HA -0.31 0.17 0.77 -0.75 4.39 4.26 2djfA1 THR 2 HB -1.11 0.01 0.16 -0.04 4.32 3.34 2djfA1 THR 2 HG23 -0.50 0.00 0.06 -0.04 1.22 0.74 2djfA1 PRO 3 HA -0.10 0.15 0.44 -0.51 4.44 4.43 2djfA1 PRO 3 HB2 -0.09 -0.01 -0.12 -0.04 2.28 2.02 2djfA1 PRO 3 HB3 -0.06 0.03 0.04 -0.04 2.02 1.99 2djfA1 PRO 3 HG2 -0.09 -0.00 -0.04 -0.04 2.03 1.86 2djfA1 PRO 3 HG3 -0.11 0.06 0.00 -0.04 2.03 1.95 2djfA1 PRO 3 HD2 -1.55 0.07 0.13 -0.04 3.68 2.29 2djfA1 PRO 3 HD3 -0.48 0.16 0.19 -0.04 3.65 3.48 2djfA1 ALA 4 H -0.25 0.01 -0.35 -0.55 8.40 7.27 2djfA1 ALA 4 HA 0.04 -0.03 0.39 -0.75 4.34 3.99 2djfA1 ALA 4 HB3 0.19 0.01 -0.01 -0.04 1.41 1.56 2djfA1 ASN 5 H 0.02 0.07 0.01 -0.55 8.53 8.08 2djfA1 ASN 5 HA 0.00 0.19 0.74 -0.75 4.76 4.93 2djfA1 ASN 5 HB2 -0.00 0.12 -0.07 -0.04 2.88 2.89 2djfA1 ASN 5 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.88 2djfA1 ASN 5 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 2djfA1 ASN 5 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2djfA1 CYS 6 H 0.02 0.61 0.11 -0.55 8.50 8.69 2djfA1 CYS 6 HA -0.12 0.10 0.79 -0.75 4.58 4.60 2djfA1 CYS 6 HB2 -0.68 0.07 -0.06 -0.04 2.97 2.26 2djfA1 CYS 6 HB3 -0.66 0.00 0.08 -0.04 2.97 2.36 2djfA1 THR 7 H -0.10 0.11 0.18 -0.55 8.28 7.92 2djfA1 THR 7 HA 0.05 0.30 0.92 -0.75 4.39 4.90 2djfA1 THR 7 HB 0.07 -0.05 0.13 -0.04 4.32 4.44 2djfA1 THR 7 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.19 2djfA1 TYR 8 H 0.24 0.21 0.17 -0.55 8.29 8.36 2djfA1 TYR 8 HA 0.19 0.11 0.38 -0.75 4.56 4.49 2djfA1 TYR 8 HB2 0.12 0.07 0.15 -0.04 3.06 3.37 2djfA1 TYR 8 HB3 0.09 -0.04 0.17 -0.04 2.98 3.15 2djfA1 TYR 8 HD2 0.15 -0.03 -0.04 -0.04 7.15 7.18 2djfA1 TYR 8 HE2 0.13 0.05 0.01 -0.04 6.85 6.99 2djfA1 LEU 9 H 0.18 0.06 -0.12 -0.55 8.37 7.94 2djfA1 LEU 9 HA 0.02 0.09 0.46 -0.75 4.35 4.16 2djfA1 LEU 9 HB2 0.06 -0.05 0.06 -0.04 1.64 1.67 2djfA1 LEU 9 HB3 0.04 0.09 0.01 -0.04 1.64 1.73 2djfA1 LEU 9 HG 0.18 -0.08 0.05 -0.04 1.64 1.75 2djfA1 LEU 9 HD13 0.06 0.02 0.01 -0.04 0.93 0.98 2djfA1 LEU 9 HD23 0.13 0.01 0.01 -0.04 0.89 1.00 2djfA1 ASP 10 H 0.01 0.01 -0.30 -0.55 8.40 7.57 2djfA1 ASP 10 HA -0.02 0.03 0.33 -0.75 4.63 4.22 2djfA1 ASP 10 HB2 -0.10 0.23 0.12 -0.04 2.71 2.93 2djfA1 ASP 10 HB3 -0.06 0.16 -0.03 -0.04 2.70 2.72 2djfA1 LEU 11 H 0.04 0.19 -0.45 -0.55 8.37 7.61 2djfA1 LEU 11 HA 0.46 0.06 0.33 -0.75 4.35 4.45 2djfA1 LEU 11 HB2 0.28 -0.03 -0.04 -0.04 1.64 1.81 2djfA1 LEU 11 HB3 -0.02 0.12 0.06 -0.04 1.64 1.77 2djfA1 LEU 11 HG -0.30 -0.02 -0.27 -0.04 1.64 1.01 2djfA1 LEU 11 HD13 -0.39 -0.00 -0.15 -0.04 0.93 0.34 2djfA1 LEU 11 HD23 0.31 -0.02 -0.18 -0.04 0.89 0.96 2djfA1 LEU 12 H -0.11 0.23 -0.12 -0.55 8.37 7.83 2djfA1 LEU 12 HA -0.15 0.01 0.35 -0.75 4.35 3.80 2djfA1 LEU 12 HB2 -0.06 0.07 0.10 -0.04 1.64 1.72 2djfA1 LEU 12 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 2djfA1 LEU 12 HG -0.39 0.15 -0.01 -0.04 1.64 1.34 2djfA1 LEU 12 HD13 0.08 -0.04 0.00 -0.04 0.93 0.93 2djfA1 LEU 12 HD23 -0.06 -0.03 -0.26 -0.04 0.89 0.50 2djfA1 GLY 13 H -0.06 0.47 0.39 -0.55 8.43 8.69 2djfA1 GLY 13 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.75 2djfA1 GLY 13 HA3 -0.14 0.18 0.91 -0.51 4.01 4.45 2djfA1 THR 14 H -0.24 0.17 0.18 -0.55 8.28 7.85 2djfA1 THR 14 HA -0.29 0.18 0.82 -0.75 4.39 4.35 2djfA1 THR 14 HB -0.20 -0.01 0.21 -0.04 4.32 4.27 2djfA1 THR 14 HG23 -0.37 -0.00 -0.13 -0.04 1.22 0.68 2djfA1 TRP 15 H -0.32 0.81 0.43 -0.55 7.97 8.35 2djfA1 TRP 15 HA -0.35 0.17 0.91 -0.75 4.62 4.60 2djfA1 TRP 15 HB2 -0.85 0.01 0.06 -0.04 3.23 2.41 2djfA1 TRP 15 HB3 -0.91 -0.04 -0.16 -0.04 3.23 2.08 2djfA1 TRP 15 HD1 -0.42 0.04 -0.23 -0.04 7.22 6.57 2djfA1 TRP 15 HE1 -0.28 0.58 -0.08 -0.04 10.20 10.38 2djfA1 TRP 15 HE3 0.08 -0.08 -0.37 -0.04 7.59 7.18 2djfA1 TRP 15 HZ2 0.08 0.12 -0.12 -0.04 7.44 7.48 2djfA1 TRP 15 HZ3 0.19 -0.01 -0.60 -0.04 7.13 6.68 2djfA1 TRP 15 HH2 0.31 0.06 -0.36 -0.04 7.19 7.17 2djfA1 VAL 16 H -0.16 0.71 0.30 -0.55 8.24 8.54 2djfA1 VAL 16 HA -0.33 0.17 0.99 -0.75 4.13 4.21 2djfA1 VAL 16 HB -0.09 0.05 0.19 -0.04 2.12 2.23 2djfA1 VAL 16 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 2djfA1 VAL 16 HG23 -0.18 -0.02 -0.10 -0.04 0.95 0.61 2djfA1 PHE 17 H -0.21 0.70 0.26 -0.55 8.34 8.54 2djfA1 PHE 17 HA 0.14 0.28 0.92 -0.75 4.62 5.22 2djfA1 PHE 17 HB2 -0.42 -0.04 0.10 -0.04 3.15 2.75 2djfA1 PHE 17 HB3 -0.00 0.01 -0.16 -0.04 3.06 2.87 2djfA1 PHE 17 HD2 -1.00 0.02 -0.22 -0.04 7.28 6.04 2djfA1 PHE 17 HE2 -0.70 -0.01 -0.23 -0.04 7.38 6.40 2djfA1 PHE 17 HZ -0.70 0.02 -0.22 -0.04 7.32 6.38 2djfA1 GLN 18 H 0.27 0.66 0.34 -0.55 8.47 9.20 2djfA1 GLN 18 HA 0.13 0.19 0.98 -0.75 4.36 4.91 2djfA1 GLN 18 HB2 0.11 -0.03 0.18 -0.04 2.15 2.37 2djfA1 GLN 18 HB3 0.08 0.01 0.00 -0.04 2.02 2.06 2djfA1 GLN 18 HG2 0.09 -0.03 -0.13 -0.04 2.40 2.28 2djfA1 GLN 18 HG3 0.05 0.01 -0.03 -0.04 2.39 2.38 2djfA1 GLN 18 HE21 0.01 -0.01 -0.11 -0.04 6.97 6.82 2djfA1 GLN 18 HE22 0.01 0.00 -0.12 -0.04 7.69 7.54 2djfA1 VAL 19 H 0.12 0.75 0.39 -0.55 8.24 8.96 2djfA1 VAL 19 HA 0.19 0.30 0.84 -0.75 4.13 4.71 2djfA1 VAL 19 HB 0.09 -0.08 0.03 -0.04 2.12 2.12 2djfA1 VAL 19 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 2djfA1 VAL 19 HG23 0.27 0.02 -0.28 -0.04 0.95 0.93 2djfA1 GLY 20 H 0.07 0.81 0.39 -0.55 8.43 9.16 2djfA1 GLY 20 HA2 0.04 0.03 0.85 -0.51 4.01 4.42 2djfA1 GLY 20 HA3 0.03 0.15 0.30 -0.51 4.01 3.98 2djfA1 SER 21 H 0.03 0.26 0.18 -0.55 8.46 8.38 2djfA1 SER 21 HA 0.04 0.07 0.34 -0.75 4.49 4.18 2djfA1 SER 21 HB2 0.06 0.02 0.04 -0.04 3.95 4.02 2djfA1 SER 21 HB3 0.06 0.00 0.16 -0.04 3.93 4.11 2djfA1 SER 22 H 0.04 -0.04 -0.17 -0.55 8.46 7.74 2djfA1 SER 22 HA 0.05 0.10 0.30 -0.75 4.49 4.18 2djfA1 SER 22 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.89 2djfA1 SER 22 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2djfA1 GLY 23 H 0.08 0.10 0.16 -0.55 8.43 8.22 2djfA1 GLY 23 HA2 0.08 -0.04 0.37 -0.51 4.01 3.90 2djfA1 GLY 23 HA3 0.05 0.03 0.47 -0.51 4.01 4.05 2djfA1 SER 24 H 0.13 0.43 0.02 -0.55 8.46 8.49 2djfA1 SER 24 HA 0.06 0.11 0.79 -0.75 4.49 4.69 2djfA1 SER 24 HB2 0.18 0.05 -0.05 -0.04 3.95 4.09 2djfA1 SER 24 HB3 0.06 -0.15 0.14 -0.04 3.93 3.93 2djfA1 GLN 25 H -0.03 0.07 0.15 -0.55 8.47 8.12 2djfA1 GLN 25 HA 0.01 0.39 0.87 -0.75 4.36 4.88 2djfA1 GLN 25 HB2 -0.10 -0.05 0.11 -0.04 2.15 2.07 2djfA1 GLN 25 HB3 -0.15 -0.11 0.22 -0.04 2.02 1.94 2djfA1 GLN 25 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.36 2djfA1 GLN 25 HG3 0.02 0.21 0.06 -0.04 2.39 2.64 2djfA1 GLN 25 HE21 0.03 0.09 -0.04 -0.04 6.97 7.01 2djfA1 GLN 25 HE22 0.04 0.02 -0.12 -0.04 7.69 7.59 2djfA1 ARG 26 H -0.51 0.23 0.16 -0.55 8.46 7.78 2djfA1 ARG 26 HA -2.91 0.10 0.29 -0.75 4.34 1.06 2djfA1 ARG 26 HB2 -1.04 0.02 0.12 -0.04 1.90 0.96 2djfA1 ARG 26 HB3 -0.64 0.11 0.15 -0.04 1.80 1.38 2djfA1 ARG 26 HG2 -0.31 -0.07 0.08 -0.04 1.67 1.33 2djfA1 ARG 26 HG3 -0.39 0.03 -0.21 -0.04 1.67 1.06 2djfA1 ARG 26 HD2 -0.19 -0.00 -0.02 -0.04 3.22 2.97 2djfA1 ARG 26 HD3 -0.12 0.05 0.03 -0.04 3.22 3.14 2djfA1 ASP 27 H -0.34 -0.01 -0.40 -0.55 8.40 7.10 2djfA1 ASP 27 HA -0.22 0.18 0.56 -0.75 4.63 4.39 2djfA1 ASP 27 HB2 -0.10 0.02 0.12 -0.04 2.71 2.71 2djfA1 ASP 27 HB3 -0.15 -0.01 0.03 -0.04 2.70 2.53 2djfA1 VAL 28 H -0.25 0.43 -0.47 -0.55 8.24 7.40 2djfA1 VAL 28 HA 0.00 -0.04 0.33 -0.75 4.13 3.66 2djfA1 VAL 28 HB 0.06 0.06 0.04 -0.04 2.12 2.24 2djfA1 VAL 28 HG13 0.29 -0.00 -0.17 -0.04 0.97 1.05 2djfA1 VAL 28 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.81 2djfA1 ASN 29 H 0.04 0.14 0.13 -0.55 8.53 8.29 2djfA1 ASN 29 HA 0.12 0.18 0.91 -0.75 4.76 5.22 2djfA1 ASN 29 HB2 0.03 0.12 0.09 -0.04 2.88 3.08 2djfA1 ASN 29 HB3 0.03 -0.02 0.19 -0.04 2.79 2.94 2djfA1 ASN 29 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 2djfA1 ASN 29 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 2djfA1 CYS 30 H 0.17 0.27 0.04 -0.55 8.50 8.44 2djfA1 CYS 30 HA -0.04 0.11 0.21 -0.75 4.58 4.11 2djfA1 CYS 30 HB2 -0.29 0.04 0.00 -0.04 2.97 2.68 2djfA1 CYS 30 HB3 -0.43 0.02 -0.00 -0.04 2.97 2.52 2djfA1 SER 31 H 0.03 0.05 -0.15 -0.55 8.46 7.85 2djfA1 SER 31 HA -0.05 0.12 0.54 -0.75 4.49 4.35 2djfA1 SER 31 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2djfA1 SER 31 HB3 0.04 -0.01 0.09 -0.04 3.93 4.01 2djfA1 VAL 32 H -0.00 0.20 -0.47 -0.55 8.24 7.42 2djfA1 VAL 32 HA -0.01 0.27 0.87 -0.75 4.13 4.49 2djfA1 VAL 32 HB -0.00 -0.01 0.16 -0.04 2.12 2.22 2djfA1 VAL 32 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2djfA1 VAL 32 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 2djfA1 MET 33 H -0.04 0.35 -0.38 -0.55 8.47 7.85 2djfA1 MET 33 HA -0.01 -0.07 0.35 -0.75 4.52 4.03 2djfA1 MET 33 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 2djfA1 MET 33 HB3 -0.07 0.04 0.14 -0.04 2.03 2.10 2djfA1 MET 33 HG2 -0.02 0.20 -0.41 -0.04 2.63 2.37 2djfA1 MET 33 HG3 -0.01 -0.13 -0.19 -0.04 2.56 2.19 2djfA1 MET 33 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.95 2djfA1 GLY 34 H -0.00 0.10 0.21 -0.55 8.43 8.19 2djfA1 GLY 34 HA2 -0.01 0.12 0.64 -0.51 4.01 4.26 2djfA1 GLY 34 HA3 -0.00 0.02 0.43 -0.51 4.01 3.95 2djfA1 PRO 35 HA 0.00 0.07 0.33 -0.51 4.44 4.34 2djfA1 PRO 35 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 2djfA1 PRO 35 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 2djfA1 PRO 35 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 2djfA1 PRO 35 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2djfA1 PRO 35 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 2djfA1 PRO 35 HD3 0.00 0.13 0.22 -0.04 3.65 3.97 2djfA1 GLN 36 H 0.01 0.14 0.17 -0.55 8.47 8.24 2djfA1 GLN 36 HA 0.03 0.04 0.69 -0.75 4.36 4.37 2djfA1 GLN 36 HB2 0.03 -0.02 0.06 -0.04 2.15 2.17 2djfA1 GLN 36 HB3 0.05 -0.01 -0.15 -0.04 2.02 1.87 2djfA1 GLN 36 HG2 0.03 -0.02 -0.30 -0.04 2.40 2.07 2djfA1 GLN 36 HG3 0.01 0.13 -0.07 -0.04 2.39 2.42 2djfA1 GLN 36 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 2djfA1 GLN 36 HE22 0.02 0.01 -0.14 -0.04 7.69 7.53 2djfA1 GLU 37 H 0.04 0.52 0.48 -0.55 8.60 9.10 2djfA1 GLU 37 HA 0.02 0.20 0.89 -0.75 4.29 4.65 2djfA1 GLU 37 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2djfA1 GLU 37 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2djfA1 GLU 37 HG2 0.03 -0.03 0.10 -0.04 2.34 2.40 2djfA1 GLU 37 HG3 0.03 0.03 -0.17 -0.04 2.34 2.19 2djfA1 LYS 38 H 0.05 0.34 0.32 -0.55 8.42 8.57 2djfA1 LYS 38 HA 0.03 0.15 0.60 -0.75 4.32 4.34 2djfA1 LYS 38 HB2 0.03 0.01 0.15 -0.04 1.87 2.01 2djfA1 LYS 38 HB3 0.02 0.13 -0.09 -0.04 1.79 1.81 2djfA1 LYS 38 HG2 0.03 -0.08 -0.08 -0.04 1.46 1.30 2djfA1 LYS 38 HG3 0.05 0.00 -0.18 -0.04 1.46 1.29 2djfA1 LYS 38 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 2djfA1 LYS 38 HD3 0.02 0.03 -0.09 -0.04 1.68 1.59 2djfA1 LYS 38 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 2djfA1 LYS 38 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.80 2djfA1 LYS 39 H 0.03 0.25 0.22 -0.55 8.42 8.37 2djfA1 LYS 39 HA 0.09 0.33 1.15 -0.75 4.32 5.13 2djfA1 LYS 39 HB2 0.02 0.06 -0.03 -0.04 1.87 1.88 2djfA1 LYS 39 HB3 0.02 -0.04 -0.17 -0.04 1.79 1.57 2djfA1 LYS 39 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2djfA1 LYS 39 HG3 -0.04 -0.03 -0.31 -0.04 1.46 1.04 2djfA1 LYS 39 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 2djfA1 LYS 39 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2djfA1 LYS 39 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 2djfA1 LYS 39 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2djfA1 VAL 40 H 0.05 0.70 0.34 -0.55 8.24 8.78 2djfA1 VAL 40 HA -0.02 0.13 0.83 -0.75 4.13 4.32 2djfA1 VAL 40 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 2djfA1 VAL 40 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 2djfA1 VAL 40 HG23 0.23 0.00 -0.22 -0.04 0.95 0.92 2djfA1 VAL 41 H -0.15 0.16 0.14 -0.55 8.24 7.83 2djfA1 VAL 41 HA -0.44 0.31 1.06 -0.75 4.13 4.31 2djfA1 VAL 41 HB -0.22 -0.09 0.16 -0.04 2.12 1.92 2djfA1 VAL 41 HG13 -0.63 0.02 -0.12 -0.04 0.97 0.19 2djfA1 VAL 41 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.67 2djfA1 VAL 42 H -0.70 0.72 0.34 -0.55 8.24 8.06 2djfA1 VAL 42 HA -0.46 0.19 0.96 -0.75 4.13 4.07 2djfA1 VAL 42 HB -0.73 -0.01 -0.02 -0.04 2.12 1.32 2djfA1 VAL 42 HG13 -0.25 0.00 -0.21 -0.04 0.97 0.47 2djfA1 VAL 42 HG23 -0.46 -0.02 -0.36 -0.04 0.95 0.07 2djfA1 TYR 43 H -0.39 0.71 0.33 -0.55 8.29 8.38 2djfA1 TYR 43 HA -0.26 0.20 0.93 -0.75 4.56 4.68 2djfA1 TYR 43 HB2 -1.51 -0.05 0.03 -0.04 3.06 1.49 2djfA1 TYR 43 HB3 -0.35 0.03 -0.08 -0.04 2.98 2.54 2djfA1 TYR 43 HD2 -0.55 0.07 -0.22 -0.04 7.15 6.41 2djfA1 TYR 43 HE2 -0.17 -0.06 -0.13 -0.04 6.85 6.46 2djfA1 LEU 44 H -0.07 0.72 0.30 -0.55 8.37 8.78 2djfA1 LEU 44 HA -0.08 0.29 1.01 -0.75 4.35 4.82 2djfA1 LEU 44 HB2 -0.36 0.04 0.10 -0.04 1.64 1.37 2djfA1 LEU 44 HB3 -1.40 -0.02 -0.14 -0.04 1.64 0.04 2djfA1 LEU 44 HG -0.26 0.01 -0.23 -0.04 1.64 1.12 2djfA1 LEU 44 HD13 -0.80 0.05 -0.20 -0.04 0.93 -0.06 2djfA1 LEU 44 HD23 -0.38 0.01 -0.27 -0.04 0.89 0.21 2djfA1 GLN 45 H 0.31 0.80 0.25 -0.55 8.47 9.29 2djfA1 GLN 45 HA 0.13 0.10 0.91 -0.75 4.36 4.75 2djfA1 GLN 45 HB2 0.20 0.01 0.01 -0.04 2.15 2.33 2djfA1 GLN 45 HB3 0.13 0.06 -0.01 -0.04 2.02 2.16 2djfA1 GLN 45 HG2 0.13 0.02 -0.10 -0.04 2.40 2.42 2djfA1 GLN 45 HG3 0.28 -0.06 -0.47 -0.04 2.39 2.09 2djfA1 GLN 45 HE21 -0.10 -0.01 -0.07 -0.04 6.97 6.75 2djfA1 GLN 45 HE22 0.05 0.03 -0.07 -0.04 7.69 7.66 2djfA1 LYS 46 H 0.17 0.11 0.13 -0.55 8.42 8.28 2djfA1 LYS 46 HA 0.37 0.10 0.26 -0.75 4.32 4.29 2djfA1 LYS 46 HB2 0.27 0.01 0.11 -0.04 1.87 2.22 2djfA1 LYS 46 HB3 0.31 0.02 0.09 -0.04 1.79 2.17 2djfA1 LYS 46 HG2 0.14 0.02 0.03 -0.04 1.46 1.62 2djfA1 LYS 46 HG3 0.13 -0.05 0.11 -0.04 1.46 1.61 2djfA1 LYS 46 HD2 0.10 -0.01 -0.45 -0.04 1.69 1.29 2djfA1 LYS 46 HD3 0.10 0.01 -0.10 -0.04 1.68 1.64 2djfA1 LYS 46 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 2djfA1 LYS 46 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2djfA1 LEU 47 H 0.09 0.08 0.17 -0.55 8.37 8.16 2djfA1 LEU 47 HA 0.23 0.01 0.43 -0.75 4.35 4.27 2djfA1 LEU 47 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 2djfA1 LEU 47 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 2djfA1 LEU 47 HG 0.06 -0.00 0.01 -0.04 1.64 1.67 2djfA1 LEU 47 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 2djfA1 LEU 47 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 2djfA1 ASP 48 H 0.05 0.05 0.11 -0.55 8.40 8.06 2djfA1 ASP 48 HA -0.98 0.18 0.65 -0.75 4.63 3.73 2djfA1 ASP 48 HB2 -0.25 0.22 0.34 -0.04 2.71 2.98 2djfA1 ASP 48 HB3 -0.13 0.00 -0.23 -0.04 2.70 2.30 2djfA1 THR 49 H 0.20 0.44 0.15 -0.55 8.28 8.53 2djfA1 THR 49 HA 0.01 0.28 0.89 -0.75 4.39 4.82 2djfA1 THR 49 HB 0.17 0.03 0.13 -0.04 4.32 4.60 2djfA1 THR 49 HG23 0.06 0.00 -0.12 -0.04 1.22 1.13 2djfA1 ALA 50 H 0.12 0.50 0.05 -0.55 8.40 8.52 2djfA1 ALA 50 HA 0.18 0.40 1.05 -0.75 4.34 5.21 2djfA1 ALA 50 HB3 0.16 -0.03 -0.20 -0.04 1.41 1.29 2djfA1 TYR 51 H 0.04 0.64 0.34 -0.55 8.29 8.76 2djfA1 TYR 51 HA 0.06 0.15 0.65 -0.75 4.56 4.66 2djfA1 TYR 51 HB2 0.03 0.21 0.20 -0.04 3.06 3.47 2djfA1 TYR 51 HB3 0.03 -0.01 -0.31 -0.04 2.98 2.65 2djfA1 TYR 51 HD2 0.03 0.05 -0.18 -0.04 7.15 7.01 2djfA1 TYR 51 HE2 -0.18 -0.01 -0.17 -0.04 6.85 6.45 2djfA1 ASP 52 H 0.22 0.33 0.26 -0.55 8.40 8.66 2djfA1 ASP 52 HA -0.01 0.27 1.03 -0.75 4.63 5.17 2djfA1 ASP 52 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2djfA1 ASP 52 HB3 0.01 0.06 -0.09 -0.04 2.70 2.64 2djfA1 ASP 53 H 0.11 0.31 0.10 -0.55 8.40 8.38 2djfA1 ASP 53 HA 0.16 0.09 0.40 -0.75 4.63 4.53 2djfA1 ASP 53 HB2 0.11 0.04 0.19 -0.04 2.71 3.01 2djfA1 ASP 53 HB3 0.39 0.01 0.08 -0.04 2.70 3.15 2djfA1 LEU 54 H 0.12 0.50 -0.81 -0.55 8.37 7.64 2djfA1 LEU 54 HA 0.05 0.19 0.69 -0.75 4.35 4.53 2djfA1 LEU 54 HB2 0.06 -0.08 -0.16 -0.04 1.64 1.42 2djfA1 LEU 54 HB3 0.05 0.05 0.09 -0.04 1.64 1.78 2djfA1 LEU 54 HG 0.04 -0.16 -0.44 -0.04 1.64 1.04 2djfA1 LEU 54 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2djfA1 LEU 54 HD23 0.03 0.09 -0.01 -0.04 0.89 0.96 2djfA1 GLY 55 H 0.13 0.36 0.22 -0.55 8.43 8.60 2djfA1 GLY 55 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 2djfA1 GLY 55 HA3 0.05 0.17 0.50 -0.51 4.01 4.22 2djfA1 ASN 56 H 0.11 -0.00 -0.03 -0.55 8.53 8.06 2djfA1 ASN 56 HA 0.07 0.16 0.50 -0.75 4.76 4.73 2djfA1 ASN 56 HB2 0.10 -0.08 -0.02 -0.04 2.88 2.84 2djfA1 ASN 56 HB3 0.09 0.01 0.07 -0.04 2.79 2.92 2djfA1 ASN 56 HD21 0.07 0.10 -0.05 -0.04 7.03 7.10 2djfA1 ASN 56 HD22 0.08 -0.09 -0.07 -0.04 7.74 7.62 2djfA1 SER 57 H 0.06 0.17 0.29 -0.55 8.46 8.43 2djfA1 SER 57 HA 0.12 0.32 1.20 -0.75 4.49 5.37 2djfA1 SER 57 HB2 0.01 0.07 0.19 -0.04 3.95 4.19 2djfA1 SER 57 HB3 0.02 -0.01 -0.08 -0.04 3.93 3.82 2djfA1 GLY 58 H 0.03 0.78 0.44 -0.55 8.43 9.13 2djfA1 GLY 58 HA2 0.04 0.05 0.69 -0.51 4.01 4.28 2djfA1 GLY 58 HA3 0.10 0.12 0.63 -0.51 4.01 4.35 2djfA1 HIS 59 H 0.21 0.58 0.46 -0.55 8.41 9.11 2djfA1 HIS 59 HA 0.13 0.39 1.24 -0.75 4.63 5.63 2djfA1 HIS 59 HB2 0.06 -0.07 0.09 -0.04 3.26 3.30 2djfA1 HIS 59 HB3 0.02 0.06 0.15 -0.04 3.20 3.39 2djfA1 HIS 59 HD2 0.05 -0.04 -0.06 -0.04 6.97 6.88 2djfA1 HIS 59 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 2djfA1 PHE 60 H -0.01 0.50 0.30 -0.55 8.34 8.57 2djfA1 PHE 60 HA 0.15 0.25 0.83 -0.75 4.62 5.09 2djfA1 PHE 60 HB2 0.09 0.07 0.01 -0.04 3.15 3.28 2djfA1 PHE 60 HB3 0.07 -0.06 -0.24 -0.04 3.06 2.78 2djfA1 PHE 60 HD2 0.09 -0.02 -0.59 -0.04 7.28 6.71 2djfA1 PHE 60 HE2 0.04 0.06 -0.23 -0.04 7.38 7.21 2djfA1 PHE 60 HZ -0.01 -0.05 -0.42 -0.04 7.32 6.80 2djfA1 THR 61 H 0.29 0.55 0.35 -0.55 8.28 8.93 2djfA1 THR 61 HA 0.07 0.12 0.55 -0.75 4.39 4.38 2djfA1 THR 61 HB 0.05 0.03 0.04 -0.04 4.32 4.39 2djfA1 THR 61 HG23 0.13 -0.02 -0.09 -0.04 1.22 1.19 2djfA1 ILE 62 H 0.36 0.12 0.13 -0.55 8.25 8.31 2djfA1 ILE 62 HA 0.38 0.21 0.96 -0.75 4.18 4.97 2djfA1 ILE 62 HB 0.45 -0.05 0.07 -0.04 1.89 2.32 2djfA1 ILE 62 HG12 0.38 0.03 -0.22 -0.04 1.49 1.63 2djfA1 ILE 62 HG13 0.51 0.12 0.01 -0.04 1.21 1.81 2djfA1 ILE 62 HG23 0.30 -0.03 -0.06 -0.04 0.93 1.10 2djfA1 ILE 62 HD13 0.36 -0.02 -0.31 -0.04 0.88 0.87 2djfA1 ILE 63 H 0.27 0.69 0.03 -0.55 8.25 8.70 2djfA1 ILE 63 HA 0.19 0.13 0.78 -0.75 4.18 4.53 2djfA1 ILE 63 HB 0.20 -0.08 -0.06 -0.04 1.89 1.91 2djfA1 ILE 63 HG12 0.07 0.04 -0.16 -0.04 1.49 1.41 2djfA1 ILE 63 HG13 0.16 -0.02 -0.53 -0.04 1.21 0.78 2djfA1 ILE 63 HG23 0.15 0.00 -0.11 -0.04 0.93 0.93 2djfA1 ILE 63 HD13 0.05 -0.00 -0.30 -0.04 0.88 0.59 2djfA1 TYR 64 H 0.26 0.22 -0.03 -0.55 8.29 8.18 2djfA1 TYR 64 HA 0.12 0.06 0.31 -0.75 4.56 4.29 2djfA1 TYR 64 HB2 0.10 0.02 -0.03 -0.04 3.06 3.11 2djfA1 TYR 64 HB3 0.14 0.06 0.05 -0.04 2.98 3.19 2djfA1 TYR 64 HD2 0.08 -0.01 0.06 -0.04 7.15 7.25 2djfA1 TYR 64 HE2 0.05 0.03 0.01 -0.04 6.85 6.90 2djfA1 ASN 65 H 0.10 0.15 0.24 -0.55 8.53 8.47 2djfA1 ASN 65 HA 0.10 0.28 0.88 -0.75 4.76 5.26 2djfA1 ASN 65 HB2 -0.06 -0.04 0.18 -0.04 2.88 2.91 2djfA1 ASN 65 HB3 -0.34 -0.04 -0.02 -0.04 2.79 2.35 2djfA1 ASN 65 HD21 0.02 0.07 0.05 -0.04 7.03 7.13 2djfA1 ASN 65 HD22 -0.14 -0.05 0.05 -0.04 7.74 7.56 2djfA1 GLN 66 H 0.34 0.67 0.10 -0.55 8.47 9.03 2djfA1 GLN 66 HA 0.36 0.16 0.46 -0.75 4.36 4.58 2djfA1 GLN 66 HB2 0.39 0.12 0.12 -0.04 2.15 2.74 2djfA1 GLN 66 HB3 0.50 -0.05 0.05 -0.04 2.02 2.48 2djfA1 GLN 66 HG2 0.37 -0.19 -0.00 -0.04 2.40 2.54 2djfA1 GLN 66 HG3 0.32 0.02 0.03 -0.04 2.39 2.71 2djfA1 GLN 66 HE21 0.04 0.30 0.03 -0.04 6.97 7.29 2djfA1 GLN 66 HE22 0.17 0.03 -0.11 -0.04 7.69 7.74 2djfA1 GLY 67 H 0.31 0.27 0.14 -0.55 8.43 8.61 2djfA1 GLY 67 HA2 -0.99 0.04 0.55 -0.51 4.01 3.10 2djfA1 GLY 67 HA3 -0.23 0.15 0.42 -0.51 4.01 3.84 2djfA1 PHE 68 H -0.68 0.51 0.31 -0.55 8.34 7.93 2djfA1 PHE 68 HA 0.10 0.11 0.82 -0.75 4.62 4.89 2djfA1 PHE 68 HB2 0.03 0.09 -0.01 -0.04 3.15 3.22 2djfA1 PHE 68 HB3 -0.04 0.01 -0.19 -0.04 3.06 2.80 2djfA1 PHE 68 HD2 -0.46 -0.01 -0.38 -0.04 7.28 6.39 2djfA1 PHE 68 HE2 -0.50 -0.00 -0.27 -0.04 7.38 6.57 2djfA1 PHE 68 HZ -0.36 -0.03 -0.23 -0.04 7.32 6.65 2djfA1 GLU 69 H 0.30 0.50 0.28 -0.55 8.60 9.13 2djfA1 GLU 69 HA 0.25 0.43 0.88 -0.75 4.29 5.10 2djfA1 GLU 69 HB2 0.09 -0.03 0.01 -0.04 2.09 2.11 2djfA1 GLU 69 HB3 0.12 -0.08 0.06 -0.04 1.99 2.06 2djfA1 GLU 69 HG2 0.11 -0.02 -0.21 -0.04 2.34 2.18 2djfA1 GLU 69 HG3 0.10 0.15 0.01 -0.04 2.34 2.57 2djfA1 ILE 70 H 0.30 0.60 0.30 -0.55 8.25 8.90 2djfA1 ILE 70 HA 0.28 0.26 1.10 -0.75 4.18 5.06 2djfA1 ILE 70 HB 0.26 -0.07 0.06 -0.04 1.89 2.09 2djfA1 ILE 70 HG12 0.05 0.04 -0.17 -0.04 1.49 1.36 2djfA1 ILE 70 HG13 0.28 -0.08 -0.47 -0.04 1.21 0.90 2djfA1 ILE 70 HG23 0.14 -0.00 -0.25 -0.04 0.93 0.77 2djfA1 ILE 70 HD13 -0.18 -0.00 -0.21 -0.04 0.88 0.45 2djfA1 VAL 71 H 0.22 0.73 0.34 -0.55 8.24 8.98 2djfA1 VAL 71 HA 0.16 0.36 1.12 -0.75 4.13 5.02 2djfA1 VAL 71 HB 0.15 -0.06 0.20 -0.04 2.12 2.38 2djfA1 VAL 71 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.86 2djfA1 VAL 71 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2djfA1 LEU 72 H 0.22 0.78 0.21 -0.55 8.37 9.03 2djfA1 LEU 72 HA 0.15 0.11 0.78 -0.75 4.35 4.63 2djfA1 LEU 72 HB2 0.17 0.04 -0.44 -0.04 1.64 1.37 2djfA1 LEU 72 HB3 0.29 0.03 -0.18 -0.04 1.64 1.74 2djfA1 LEU 72 HG 0.16 0.00 -0.38 -0.04 1.64 1.38 2djfA1 LEU 72 HD13 0.12 -0.01 -0.35 -0.04 0.93 0.65 2djfA1 LEU 72 HD23 0.06 -0.01 -0.32 -0.04 0.89 0.58 2djfA1 ASN 73 H 0.12 0.23 0.10 -0.55 8.53 8.44 2djfA1 ASN 73 HA 0.11 0.06 0.33 -0.75 4.76 4.50 2djfA1 ASN 73 HB2 0.23 0.15 -0.35 -0.04 2.88 2.87 2djfA1 ASN 73 HB3 0.19 0.03 0.15 -0.04 2.79 3.12 2djfA1 ASN 73 HD21 0.10 -0.06 -0.11 -0.04 7.03 6.92 2djfA1 ASN 73 HD22 0.14 0.05 -0.17 -0.04 7.74 7.72 2djfA1 ASP 74 H 0.07 0.06 -0.20 -0.55 8.40 7.78 2djfA1 ASP 74 HA -0.04 0.01 0.24 -0.75 4.63 4.09 2djfA1 ASP 74 HB2 -0.03 0.21 -0.21 -0.04 2.71 2.64 2djfA1 ASP 74 HB3 -0.19 -0.10 0.27 -0.04 2.70 2.64 2djfA1 TYR 75 H 0.13 0.45 -0.42 -0.55 8.29 7.90 2djfA1 TYR 75 HA -0.21 0.11 0.85 -0.75 4.56 4.56 2djfA1 TYR 75 HB2 -0.09 0.10 -0.05 -0.04 3.06 2.97 2djfA1 TYR 75 HB3 -0.61 0.01 -0.17 -0.04 2.98 2.16 2djfA1 TYR 75 HD2 -0.23 0.13 -0.32 -0.04 7.15 6.69 2djfA1 TYR 75 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.66 2djfA1 LYS 76 H -0.38 0.77 0.28 -0.55 8.42 8.53 2djfA1 LYS 76 HA -0.00 0.34 1.14 -0.75 4.32 5.04 2djfA1 LYS 76 HB2 -0.56 -0.00 0.06 -0.04 1.87 1.32 2djfA1 LYS 76 HB3 -0.14 0.03 -0.02 -0.04 1.79 1.62 2djfA1 LYS 76 HG2 -0.05 -0.03 -0.16 -0.04 1.46 1.18 2djfA1 LYS 76 HG3 -0.15 -0.03 -0.23 -0.04 1.46 1.00 2djfA1 LYS 76 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.55 2djfA1 LYS 76 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.52 2djfA1 LYS 76 HE2 -0.01 -0.05 -0.08 -0.04 2.99 2.81 2djfA1 LYS 76 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2djfA1 TRP 77 H 0.26 0.68 0.34 -0.55 7.97 8.70 2djfA1 TRP 77 HA -0.23 0.20 0.92 -0.75 4.62 4.75 2djfA1 TRP 77 HB2 -0.12 -0.10 0.06 -0.04 3.23 3.04 2djfA1 TRP 77 HB3 -0.67 0.02 -0.11 -0.04 3.23 2.42 2djfA1 TRP 77 HD1 -0.04 0.09 -0.21 -0.04 7.22 7.02 2djfA1 TRP 77 HE1 -0.03 0.02 -0.22 -0.04 10.20 9.93 2djfA1 TRP 77 HE3 -2.77 0.03 -0.24 -0.04 7.59 4.58 2djfA1 TRP 77 HZ2 -0.14 -0.01 -0.19 -0.04 7.44 7.06 2djfA1 TRP 77 HZ3 -0.64 0.00 -0.28 -0.04 7.13 6.17 2djfA1 TRP 77 HH2 -0.13 -0.00 -0.20 -0.04 7.19 6.82 2djfA1 PHE 78 H 0.34 0.65 0.31 -0.55 8.34 9.09 2djfA1 PHE 78 HA -0.17 0.34 0.89 -0.75 4.62 4.93 2djfA1 PHE 78 HB2 -0.07 0.00 0.02 -0.04 3.15 3.07 2djfA1 PHE 78 HB3 0.04 0.01 0.09 -0.04 3.06 3.16 2djfA1 PHE 78 HD2 -0.08 0.13 -0.01 -0.04 7.28 7.28 2djfA1 PHE 78 HE2 -0.35 -0.03 -0.14 -0.04 7.38 6.82 2djfA1 PHE 78 HZ -1.66 -0.00 -0.15 -0.04 7.32 5.46 2djfA1 ALA 79 H -1.21 0.42 0.27 -0.55 8.40 7.34 2djfA1 ALA 79 HA -1.16 0.09 0.55 -0.75 4.34 3.06 2djfA1 ALA 79 HB3 -0.81 0.04 -0.08 -0.04 1.41 0.52 2djfA1 PHE 80 H -0.48 0.17 0.14 -0.55 8.34 7.62 2djfA1 PHE 80 HA -0.25 0.15 0.93 -0.75 4.62 4.70 2djfA1 PHE 80 HB2 0.01 -0.06 0.14 -0.04 3.15 3.20 2djfA1 PHE 80 HB3 0.14 0.14 0.13 -0.04 3.06 3.43 2djfA1 PHE 80 HD2 0.16 0.10 0.01 -0.04 7.28 7.50 2djfA1 PHE 80 HE2 0.28 -0.01 -0.04 -0.04 7.38 7.57 2djfA1 PHE 80 HZ 0.24 0.01 -0.05 -0.04 7.32 7.48 2djfA1 PHE 81 H 0.12 0.51 0.31 -0.55 8.34 8.72 2djfA1 PHE 81 HA 0.19 0.15 0.60 -0.75 4.62 4.81 2djfA1 PHE 81 HB2 0.22 -0.03 0.02 -0.04 3.15 3.32 2djfA1 PHE 81 HB3 0.23 0.04 -0.00 -0.04 3.06 3.29 2djfA1 PHE 81 HD2 0.28 0.11 -0.26 -0.04 7.28 7.37 2djfA1 PHE 81 HE2 0.25 0.01 -0.27 -0.04 7.38 7.32 2djfA1 PHE 81 HZ 0.25 -0.02 -0.23 -0.04 7.32 7.28 2djfA1 LYS 82 H 0.38 0.67 0.22 -0.55 8.42 9.15 2djfA1 LYS 82 HA 0.12 0.01 0.21 -0.75 4.32 3.90 2djfA1 LYS 82 HB2 0.13 -0.01 -0.46 -0.04 1.87 1.50 2djfA1 LYS 82 HB3 0.25 0.01 0.02 -0.04 1.79 2.03 2djfA1 LYS 82 HG2 0.07 -0.05 -0.24 -0.04 1.46 1.19 2djfA1 LYS 82 HG3 -0.05 0.01 -0.10 -0.04 1.46 1.28 2djfA1 LYS 82 HD2 -0.06 0.13 -0.09 -0.04 1.69 1.63 2djfA1 LYS 82 HD3 -0.18 -0.05 -0.09 -0.04 1.68 1.31 2djfA1 LYS 82 HE2 -0.24 -0.03 -0.11 -0.04 2.99 2.56 2djfA1 LYS 82 HE3 -0.14 0.02 -0.05 -0.04 2.99 2.78 2djfA1 TYR 83 H -0.20 0.30 0.25 -0.55 8.29 8.09 2djfA1 TYR 83 HA 0.19 0.15 0.63 -0.75 4.56 4.78 2djfA1 TYR 83 HB2 0.07 0.06 -0.03 -0.04 3.06 3.12 2djfA1 TYR 83 HB3 0.10 -0.00 -0.04 -0.04 2.98 3.00 2djfA1 TYR 83 HD2 0.07 0.14 -0.18 -0.04 7.15 7.14 2djfA1 TYR 83 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 2djfA1 LYS 84 H 0.22 0.75 0.31 -0.55 8.42 9.15 2djfA1 LYS 84 HA 0.00 0.14 0.83 -0.75 4.32 4.53 2djfA1 LYS 84 HB2 0.24 -0.00 0.01 -0.04 1.87 2.08 2djfA1 LYS 84 HB3 0.12 -0.05 0.00 -0.04 1.79 1.82 2djfA1 LYS 84 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 2djfA1 LYS 84 HG3 -0.01 0.07 0.04 -0.04 1.46 1.52 2djfA1 LYS 84 HD2 0.12 -0.02 -0.06 -0.04 1.69 1.68 2djfA1 LYS 84 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2djfA1 LYS 84 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2djfA1 LYS 84 HE3 -0.07 -0.00 -0.10 -0.04 2.99 2.78 2djfA1 GLU 85 H 0.07 0.23 0.04 -0.55 8.60 8.39 2djfA1 GLU 85 HA 0.09 0.28 0.84 -0.75 4.29 4.75 2djfA1 GLU 85 HB2 0.10 -0.00 0.20 -0.04 2.09 2.34 2djfA1 GLU 85 HB3 0.07 -0.06 0.09 -0.04 1.99 2.05 2djfA1 GLU 85 HG2 0.08 0.02 -0.05 -0.04 2.34 2.36 2djfA1 GLU 85 HG3 0.19 0.00 -0.15 -0.04 2.34 2.34 2djfA1 GLU 86 H 0.05 0.35 -0.14 -0.55 8.60 8.32 2djfA1 GLU 86 HA 0.03 0.08 0.71 -0.75 4.29 4.36 2djfA1 GLU 86 HB2 0.03 0.02 0.15 -0.04 2.09 2.26 2djfA1 GLU 86 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 2djfA1 GLU 86 HG2 0.04 0.01 -0.03 -0.04 2.34 2.31 2djfA1 GLU 86 HG3 0.06 -0.06 -0.09 -0.04 2.34 2.21 2djfA1 GLY 87 H 0.03 0.31 -0.05 -0.55 8.43 8.18 2djfA1 GLY 87 HA2 0.02 -0.01 0.30 -0.51 4.01 3.81 2djfA1 GLY 87 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2djfA1 SER 88 H 0.03 0.09 -0.11 -0.55 8.46 7.93 2djfA1 SER 88 HA 0.02 -0.01 0.32 -0.75 4.49 4.06 2djfA1 SER 88 HB2 0.01 0.18 0.43 -0.04 3.95 4.54 2djfA1 SER 88 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2djfA1 LYS 89 H 0.02 0.46 -0.33 -0.55 8.42 8.02 2djfA1 LYS 89 HA 0.02 0.11 0.73 -0.75 4.32 4.42 2djfA1 LYS 89 HB2 0.02 0.06 0.08 -0.04 1.87 1.98 2djfA1 LYS 89 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 2djfA1 LYS 89 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 2djfA1 LYS 89 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2djfA1 LYS 89 HD2 0.01 -0.02 -0.22 -0.04 1.69 1.42 2djfA1 LYS 89 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2djfA1 LYS 89 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 2djfA1 LYS 89 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2djfA1 VAL 90 H 0.02 0.20 0.16 -0.55 8.24 8.07 2djfA1 VAL 90 HA 0.06 0.29 1.06 -0.75 4.13 4.79 2djfA1 VAL 90 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 2djfA1 VAL 90 HG13 0.05 -0.00 -0.27 -0.04 0.97 0.71 2djfA1 VAL 90 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2djfA1 THR 91 H 0.07 0.51 0.27 -0.55 8.28 8.57 2djfA1 THR 91 HA -0.08 0.18 0.92 -0.75 4.39 4.66 2djfA1 THR 91 HB 0.02 -0.06 0.06 -0.04 4.32 4.30 2djfA1 THR 91 HG23 -0.39 0.02 -0.03 -0.04 1.22 0.78 2djfA1 THR 92 H -0.17 0.23 0.15 -0.55 8.28 7.94 2djfA1 THR 92 HA 0.13 0.21 0.94 -0.75 4.39 4.91 2djfA1 THR 92 HB -0.04 -0.00 0.10 -0.04 4.32 4.34 2djfA1 THR 92 HG23 0.07 -0.03 -0.16 -0.04 1.22 1.06 2djfA1 TYR 93 H 0.31 0.76 0.09 -0.55 8.29 8.89 2djfA1 TYR 93 HA 0.05 0.14 0.92 -0.75 4.56 4.91 2djfA1 TYR 93 HB2 0.10 0.01 0.12 -0.04 3.06 3.24 2djfA1 TYR 93 HB3 0.06 -0.02 0.02 -0.04 2.98 3.00 2djfA1 TYR 93 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 2djfA1 TYR 93 HE2 0.02 -0.00 -0.13 -0.04 6.85 6.69 2djfA1 CYS 94 H 0.05 0.22 0.02 -0.55 8.50 8.24 2djfA1 CYS 94 HA 0.03 0.12 0.34 -0.75 4.58 4.32 2djfA1 CYS 94 HB2 -0.05 0.02 0.07 -0.04 2.97 2.98 2djfA1 CYS 94 HB3 -0.18 0.00 0.10 -0.04 2.97 2.84 2djfA1 ASN 95 H 0.13 0.00 -0.36 -0.55 8.53 7.76 2djfA1 ASN 95 HA 0.02 0.28 0.84 -0.75 4.76 5.15 2djfA1 ASN 95 HB2 -0.19 0.03 0.24 -0.04 2.88 2.91 2djfA1 ASN 95 HB3 -0.08 0.01 0.06 -0.04 2.79 2.75 2djfA1 ASN 95 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 2djfA1 ASN 95 HD22 -0.06 0.05 0.03 -0.04 7.74 7.72 2djfA1 GLU 96 H 0.40 0.46 -0.11 -0.55 8.60 8.80 2djfA1 GLU 96 HA 0.43 0.25 0.77 -0.75 4.29 4.99 2djfA1 GLU 96 HB2 0.16 -0.05 0.02 -0.04 2.09 2.18 2djfA1 GLU 96 HB3 0.11 0.09 0.16 -0.04 1.99 2.31 2djfA1 GLU 96 HG2 0.07 0.08 0.13 -0.04 2.34 2.57 2djfA1 GLU 96 HG3 0.08 -0.13 -0.46 -0.04 2.34 1.79 2djfA1 THR 97 H 0.23 0.40 0.32 -0.55 8.28 8.68 2djfA1 THR 97 HA 0.17 0.08 1.12 -0.75 4.39 5.01 2djfA1 THR 97 HB -0.23 0.15 0.04 -0.04 4.32 4.24 2djfA1 THR 97 HG23 0.22 -0.01 -0.23 -0.04 1.22 1.16 2djfA1 MET 98 H 0.01 0.47 0.03 -0.55 8.47 8.43 2djfA1 MET 98 HA -0.12 0.02 0.63 -0.75 4.52 4.29 2djfA1 MET 98 HB2 -0.06 -0.00 0.07 -0.04 2.15 2.12 2djfA1 MET 98 HB3 -0.11 -0.01 0.18 -0.04 2.03 2.05 2djfA1 MET 98 HG2 0.12 0.18 -0.22 -0.04 2.63 2.67 2djfA1 MET 98 HG3 0.08 -0.01 0.05 -0.04 2.56 2.64 2djfA1 MET 98 HE3 -0.40 0.01 0.11 -0.04 2.10 1.78 2djfA1 THR 99 H -0.22 0.06 0.16 -0.55 8.28 7.73 2djfA1 THR 99 HA -0.42 0.23 0.73 -0.75 4.39 4.17 2djfA1 THR 99 HB -0.33 -0.09 0.13 -0.04 4.32 3.99 2djfA1 THR 99 HG23 -0.38 0.07 0.02 -0.04 1.22 0.89 2djfA1 GLY 100 H -0.94 0.70 0.45 -0.55 8.43 8.09 2djfA1 GLY 100 HA2 -1.03 0.10 0.95 -0.51 4.01 3.52 2djfA1 GLY 100 HA3 -1.04 0.07 0.45 -0.51 4.01 2.98 2djfA1 TRP 101 H 0.35 0.57 0.38 -0.55 7.97 8.72 2djfA1 TRP 101 HA 0.18 0.26 1.02 -0.75 4.62 5.34 2djfA1 TRP 101 HB2 0.21 -0.03 0.14 -0.04 3.23 3.51 2djfA1 TRP 101 HB3 0.30 0.03 0.01 -0.04 3.23 3.52 2djfA1 TRP 101 HD1 0.48 0.05 -0.06 -0.04 7.22 7.64 2djfA1 TRP 101 HE1 0.12 -0.03 -0.04 -0.04 10.20 10.22 2djfA1 TRP 101 HE3 0.05 0.08 0.11 -0.04 7.59 7.78 2djfA1 TRP 101 HZ2 0.09 -0.06 -0.01 -0.04 7.44 7.42 2djfA1 TRP 101 HZ3 -0.05 -0.06 0.03 -0.04 7.13 7.00 2djfA1 TRP 101 HH2 0.17 -0.02 0.01 -0.04 7.19 7.32 2djfA1 VAL 102 H 0.12 0.63 0.31 -0.55 8.24 8.76 2djfA1 VAL 102 HA -0.47 0.38 0.99 -0.75 4.13 4.27 2djfA1 VAL 102 HB -1.00 -0.05 -0.12 -0.04 2.12 0.90 2djfA1 VAL 102 HG13 -0.43 -0.00 -0.20 -0.04 0.97 0.30 2djfA1 VAL 102 HG23 -1.89 -0.00 -0.24 -0.04 0.95 -1.22 2djfA1 HIS 103 H -0.77 0.58 0.33 -0.55 8.41 8.00 2djfA1 HIS 103 HA -0.27 0.27 0.70 -0.75 4.63 4.57 2djfA1 HIS 103 HB2 -0.95 -0.07 -0.04 -0.04 3.26 2.15 2djfA1 HIS 103 HB3 -1.60 0.02 -0.11 -0.04 3.20 1.46 2djfA1 HIS 103 HD2 -1.75 -0.02 -0.22 -0.04 6.97 4.93 2djfA1 HIS 103 HE1 -0.23 -0.01 -0.11 -0.04 7.75 7.35 2djfA1 ASP 104 H -0.15 0.27 0.25 -0.55 8.40 8.22 2djfA1 ASP 104 HA -0.87 0.25 0.80 -0.75 4.63 4.06 2djfA1 ASP 104 HB2 -0.45 0.04 0.31 -0.04 2.71 2.56 2djfA1 ASP 104 HB3 -0.80 0.08 0.21 -0.04 2.70 2.16 2djfA1 VAL 105 H -0.26 0.49 0.26 -0.55 8.24 8.17 2djfA1 VAL 105 HA -0.06 0.13 0.21 -0.75 4.13 3.65 2djfA1 VAL 105 HB -0.04 0.04 0.02 -0.04 2.12 2.09 2djfA1 VAL 105 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.65 2djfA1 VAL 105 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 2djfA1 LEU 106 H -0.09 -0.01 -0.24 -0.55 8.37 7.48 2djfA1 LEU 106 HA -0.02 0.23 0.77 -0.75 4.35 4.56 2djfA1 LEU 106 HB2 -0.04 -0.14 0.03 -0.04 1.64 1.46 2djfA1 LEU 106 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 2djfA1 LEU 106 HG -0.05 -0.07 -0.02 -0.04 1.64 1.47 2djfA1 LEU 106 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 2djfA1 LEU 106 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 2djfA1 GLY 107 H -0.04 0.43 -0.36 -0.55 8.43 7.90 2djfA1 GLY 107 HA2 -0.35 0.09 0.19 -0.51 4.01 3.43 2djfA1 GLY 107 HA3 -0.00 0.15 0.61 -0.51 4.01 4.26 2djfA1 ARG 108 H 0.01 -0.08 -0.16 -0.55 8.46 7.68 2djfA1 ARG 108 HA 0.12 0.16 0.48 -0.75 4.34 4.34 2djfA1 ARG 108 HB2 0.03 -0.13 0.14 -0.04 1.90 1.90 2djfA1 ARG 108 HB3 0.05 0.06 -0.01 -0.04 1.80 1.86 2djfA1 ARG 108 HG2 0.01 -0.05 -0.14 -0.04 1.67 1.46 2djfA1 ARG 108 HG3 0.01 -0.00 -0.00 -0.04 1.67 1.63 2djfA1 ARG 108 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2djfA1 ARG 108 HD3 0.03 0.05 -0.08 -0.04 3.22 3.18 2djfA1 ASN 109 H 0.07 -0.04 0.11 -0.55 8.53 8.12 2djfA1 ASN 109 HA 0.23 0.42 0.93 -0.75 4.76 5.58 2djfA1 ASN 109 HB2 0.12 -0.11 0.17 -0.04 2.88 3.01 2djfA1 ASN 109 HB3 0.14 0.02 0.02 -0.04 2.79 2.93 2djfA1 ASN 109 HD21 0.06 0.04 -0.01 -0.04 7.03 7.07 2djfA1 ASN 109 HD22 0.07 -0.04 0.03 -0.04 7.74 7.77 2djfA1 TRP 110 H 0.40 0.75 0.22 -0.55 7.97 8.79 2djfA1 TRP 110 HA 0.14 0.26 0.95 -0.75 4.62 5.22 2djfA1 TRP 110 HB2 0.07 -0.02 -0.40 -0.04 3.23 2.85 2djfA1 TRP 110 HB3 0.15 0.03 -0.12 -0.04 3.23 3.25 2djfA1 TRP 110 HD1 0.00 0.07 -0.68 -0.04 7.22 6.57 2djfA1 TRP 110 HE1 -0.21 0.32 -0.05 -0.04 10.20 10.23 2djfA1 TRP 110 HE3 0.35 0.02 -0.08 -0.04 7.59 7.84 2djfA1 TRP 110 HZ2 -0.36 -0.00 -0.02 -0.04 7.44 7.01 2djfA1 TRP 110 HZ3 -0.10 -0.02 -0.04 -0.04 7.13 6.93 2djfA1 TRP 110 HH2 -0.18 -0.02 -0.03 -0.04 7.19 6.92 2djfA1 ALA 111 H 0.19 0.63 0.39 -0.55 8.40 9.07 2djfA1 ALA 111 HA 0.14 0.22 0.40 -0.75 4.34 4.36 2djfA1 ALA 111 HB3 0.01 0.01 -0.09 -0.04 1.41 1.31 2djfA1 CYS 112 H 0.07 0.58 0.28 -0.55 8.50 8.88 2djfA1 CYS 112 HA -0.05 0.35 1.05 -0.75 4.58 5.18 2djfA1 CYS 112 HB2 -0.03 -0.08 0.01 -0.04 2.97 2.83 2djfA1 CYS 112 HB3 -0.18 0.06 0.10 -0.04 2.97 2.92 2djfA1 PHE 113 H -0.23 0.55 0.30 -0.55 8.34 8.40 2djfA1 PHE 113 HA 0.01 0.29 0.90 -0.75 4.62 5.06 2djfA1 PHE 113 HB2 0.20 0.05 -0.14 -0.04 3.15 3.21 2djfA1 PHE 113 HB3 0.12 -0.04 -0.41 -0.04 3.06 2.68 2djfA1 PHE 113 HD2 -0.07 0.02 -0.52 -0.04 7.28 6.67 2djfA1 PHE 113 HE2 -0.41 0.07 -0.29 -0.04 7.38 6.72 2djfA1 PHE 113 HZ -0.36 -0.05 -0.44 -0.04 7.32 6.42 2djfA1 THR 114 H 0.18 0.50 0.33 -0.55 8.28 8.74 2djfA1 THR 114 HA -0.22 0.23 0.77 -0.75 4.39 4.41 2djfA1 THR 114 HB 0.01 0.08 0.04 -0.04 4.32 4.40 2djfA1 THR 114 HG23 -0.12 0.00 -0.13 -0.04 1.22 0.93 2djfA1 GLY 115 H 0.15 0.21 0.16 -0.55 8.43 8.40 2djfA1 GLY 115 HA2 0.61 0.36 1.00 -0.51 4.01 5.47 2djfA1 GLY 115 HA3 0.75 -0.01 0.19 -0.51 4.01 4.43 2djfA1 LYS 116 H 0.27 0.56 0.34 -0.55 8.42 9.03 2djfA1 LYS 116 HA 0.15 0.26 0.82 -0.75 4.32 4.80 2djfA1 LYS 116 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 2djfA1 LYS 116 HB3 -0.06 0.10 0.01 -0.04 1.79 1.79 2djfA1 LYS 116 HG2 0.06 0.08 0.07 -0.04 1.46 1.63 2djfA1 LYS 116 HG3 0.06 -0.05 -0.22 -0.04 1.46 1.22 2djfA1 LYS 116 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2djfA1 LYS 116 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 2djfA1 LYS 116 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2djfA1 LYS 116 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2djfA1 LYS 117 H -0.52 0.71 0.26 -0.55 8.42 8.32 2djfA1 LYS 117 HA -1.09 0.14 0.77 -0.75 4.32 3.38 2djfA1 LYS 117 HB2 -1.96 -0.01 0.09 -0.04 1.87 -0.04 2djfA1 LYS 117 HB3 -0.65 -0.07 0.19 -0.04 1.79 1.22 2djfA1 LYS 117 HG2 -0.63 -0.09 -0.01 -0.04 1.46 0.69 2djfA1 LYS 117 HG3 -1.52 0.00 -0.16 -0.04 1.46 -0.26 2djfA1 LYS 117 HD2 -0.46 0.14 -0.15 -0.04 1.69 1.17 2djfA1 LYS 117 HD3 -0.47 -0.08 0.04 -0.04 1.68 1.13 2djfA1 LYS 117 HE2 -0.26 -0.18 -0.00 -0.04 2.99 2.51 2djfA1 LYS 117 HE3 -0.27 -0.10 0.04 -0.04 2.99 2.62 2djfA1 VAL 118 H -0.40 0.31 0.23 -0.55 8.24 7.83 2djfA1 VAL 118 HA -0.27 0.00 0.14 -0.75 4.13 3.26 2djfA1 VAL 118 HB -0.21 0.36 -0.14 -0.04 2.12 2.10 2djfA1 VAL 118 HG13 -0.12 -0.02 0.03 -0.04 0.97 0.82 2djfA1 VAL 118 HG23 -0.22 -0.02 -0.12 -0.04 0.95 0.55