============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 20 1.040 9.835 27.097 6.083 -99.200 -91.000 TRP6 20 1.020 7.623 27.902 5.853 -99.200 -91.000 PHE 38 1.000 -4.011 10.637 3.576 -99.200 -91.000 TYR 50 0.840 12.901 9.127 18.531 -99.200 -91.000 TYR 60 0.840 -2.478 24.894 7.907 -99.200 -91.000 TYR 66 0.840 5.203 21.538 1.170 -99.200 -91.000 TRP 87 1.040 10.136 21.022 -1.420 -99.200 -91.000 TRP6 87 1.020 11.655 20.140 0.168 -99.200 -91.000 TRP 95 1.040 -0.307 21.518 -3.764 -99.200 -91.000 TRP6 95 1.020 0.271 22.840 -1.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djhA1 LYS 16 HA -0.01 -0.02 0.11 -0.75 4.32 3.63 2djhA1 LYS 16 HB2 -0.02 0.01 -0.06 -0.04 1.87 1.76 2djhA1 LYS 16 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.69 2djhA1 LYS 16 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 2djhA1 LYS 16 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2djhA1 LYS 16 HD2 0.18 -0.00 -0.04 -0.04 1.69 1.78 2djhA1 LYS 16 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 2djhA1 LYS 16 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 2djhA1 LYS 16 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 2djhA1 ILE 17 H -0.03 0.23 0.08 -0.55 8.25 7.97 2djhA1 ILE 17 HA -0.08 0.08 0.46 -0.75 4.18 3.89 2djhA1 ILE 17 HB -0.03 0.02 0.12 -0.04 1.89 1.97 2djhA1 ILE 17 HG12 -0.09 -0.01 -0.01 -0.04 1.49 1.34 2djhA1 ILE 17 HG13 -0.07 0.02 -0.02 -0.04 1.21 1.11 2djhA1 ILE 17 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.70 2djhA1 ILE 17 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.80 2djhA1 PRO 18 HA -0.02 0.09 0.47 -0.51 4.44 4.48 2djhA1 PRO 18 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 2djhA1 PRO 18 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2djhA1 PRO 18 HG2 -0.01 0.05 0.04 -0.04 2.03 2.06 2djhA1 PRO 18 HG3 -0.01 0.02 0.03 -0.04 2.03 2.02 2djhA1 PRO 18 HD2 -0.02 0.15 0.05 -0.04 3.68 3.82 2djhA1 PRO 18 HD3 -0.02 0.04 0.17 -0.04 3.65 3.80 2djhA1 GLY 19 H -0.02 0.09 -0.58 -0.55 8.43 7.37 2djhA1 GLY 19 HA2 -0.02 0.10 0.51 -0.51 4.01 4.09 2djhA1 GLY 19 HA3 -0.02 -0.02 0.18 -0.51 4.01 3.64 2djhA1 LEU 20 H -0.04 0.22 -0.42 -0.55 8.37 7.58 2djhA1 LEU 20 HA -0.05 0.24 0.44 -0.75 4.35 4.23 2djhA1 LEU 20 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 2djhA1 LEU 20 HB3 -0.06 -0.15 -0.11 -0.04 1.64 1.28 2djhA1 LEU 20 HG -0.09 0.23 0.12 -0.04 1.64 1.87 2djhA1 LEU 20 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.70 2djhA1 LEU 20 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 2djhA1 LYS 21 H -0.04 0.41 0.25 -0.55 8.42 8.49 2djhA1 LYS 21 HA -0.03 0.17 0.90 -0.75 4.32 4.60 2djhA1 LYS 21 HB2 -0.04 -0.14 0.03 -0.04 1.87 1.68 2djhA1 LYS 21 HB3 -0.03 -0.08 -0.05 -0.04 1.79 1.59 2djhA1 LYS 21 HG2 -0.03 0.01 -0.13 -0.04 1.46 1.27 2djhA1 LYS 21 HG3 -0.03 0.39 -0.17 -0.04 1.46 1.62 2djhA1 LYS 21 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 2djhA1 LYS 21 HD3 -0.03 -0.11 -0.03 -0.04 1.68 1.47 2djhA1 LYS 21 HE2 -0.02 0.14 0.02 -0.04 2.99 3.10 2djhA1 LYS 21 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 2djhA1 ILE 22 H -0.04 0.27 0.07 -0.55 8.25 8.01 2djhA1 ILE 22 HA -0.05 0.10 0.95 -0.75 4.18 4.43 2djhA1 ILE 22 HB -0.03 0.02 0.14 -0.04 1.89 1.97 2djhA1 ILE 22 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 2djhA1 ILE 22 HG13 -0.08 0.01 -0.12 -0.04 1.21 0.99 2djhA1 ILE 22 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.70 2djhA1 ILE 22 HD13 -0.05 -0.04 -0.37 -0.04 0.88 0.38 2djhA1 ASP 23 H -0.04 0.17 0.12 -0.55 8.40 8.10 2djhA1 ASP 23 HA -0.03 0.21 0.49 -0.75 4.63 4.54 2djhA1 ASP 23 HB2 -0.05 -0.10 0.17 -0.04 2.71 2.70 2djhA1 ASP 23 HB3 -0.06 0.18 0.09 -0.04 2.70 2.87 2djhA1 GLN 24 H -0.01 0.19 0.16 -0.55 8.47 8.26 2djhA1 GLN 24 HA 0.00 0.12 0.41 -0.75 4.36 4.14 2djhA1 GLN 24 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 2djhA1 GLN 24 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2djhA1 GLN 24 HG2 0.02 0.01 -0.12 -0.04 2.40 2.27 2djhA1 GLN 24 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 2djhA1 GLN 24 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2djhA1 GLN 24 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2djhA1 LYS 25 H 0.00 0.07 -0.16 -0.55 8.42 7.78 2djhA1 LYS 25 HA 0.02 0.11 0.40 -0.75 4.32 4.10 2djhA1 LYS 25 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 2djhA1 LYS 25 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2djhA1 LYS 25 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 2djhA1 LYS 25 HG3 0.04 0.06 0.03 -0.04 1.46 1.55 2djhA1 LYS 25 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 2djhA1 LYS 25 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 2djhA1 LYS 25 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2djhA1 LYS 25 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2djhA1 ILE 26 H -0.02 0.07 -0.18 -0.55 8.25 7.57 2djhA1 ILE 26 HA -0.03 0.07 0.37 -0.75 4.18 3.84 2djhA1 ILE 26 HB -0.05 0.02 0.05 -0.04 1.89 1.87 2djhA1 ILE 26 HG12 -0.03 -0.09 0.07 -0.04 1.49 1.39 2djhA1 ILE 26 HG13 -0.06 0.18 0.03 -0.04 1.21 1.32 2djhA1 ILE 26 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.63 2djhA1 ILE 26 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 2djhA1 ARG 27 H -0.01 0.55 -0.26 -0.55 8.46 8.18 2djhA1 ARG 27 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 2djhA1 ARG 27 HB2 -0.01 0.11 0.01 -0.04 1.90 1.98 2djhA1 ARG 27 HB3 0.00 0.09 0.11 -0.04 1.80 1.96 2djhA1 ARG 27 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.59 2djhA1 ARG 27 HG3 0.01 0.00 -0.13 -0.04 1.67 1.51 2djhA1 ARG 27 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2djhA1 ARG 27 HD3 0.00 -0.04 0.05 -0.04 3.22 3.19 2djhA1 GLY 28 H 0.01 0.46 -0.22 -0.55 8.43 8.14 2djhA1 GLY 28 HA2 0.02 0.02 0.43 -0.51 4.01 3.97 2djhA1 GLY 28 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 2djhA1 GLN 29 H 0.01 0.33 -0.31 -0.55 8.47 7.95 2djhA1 GLN 29 HA 0.03 0.06 0.60 -0.75 4.36 4.29 2djhA1 GLN 29 HB2 -0.00 0.07 0.10 -0.04 2.15 2.27 2djhA1 GLN 29 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2djhA1 GLN 29 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.35 2djhA1 GLN 29 HG3 0.02 0.33 0.07 -0.04 2.39 2.77 2djhA1 GLN 29 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.94 2djhA1 GLN 29 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.68 2djhA1 MET 30 H 0.02 0.45 -0.13 -0.55 8.47 8.26 2djhA1 MET 30 HA 0.13 -0.07 0.34 -0.75 4.52 4.17 2djhA1 MET 30 HB2 0.04 0.19 0.18 -0.04 2.15 2.53 2djhA1 MET 30 HB3 0.10 0.36 0.07 -0.04 2.03 2.51 2djhA1 MET 30 HG2 0.02 -0.11 -0.10 -0.04 2.63 2.41 2djhA1 MET 30 HG3 -0.02 0.23 0.02 -0.04 2.56 2.75 2djhA1 MET 30 HE3 0.05 -0.00 -0.30 -0.04 2.10 1.80 2djhA1 PRO 31 HA 0.03 0.04 0.50 -0.51 4.44 4.50 2djhA1 PRO 31 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 2djhA1 PRO 31 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2djhA1 PRO 31 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 2djhA1 PRO 31 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2djhA1 PRO 31 HD2 0.03 0.13 -0.40 -0.04 3.68 3.40 2djhA1 PRO 31 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 2djhA1 GLU 32 H 0.04 0.28 -0.25 -0.55 8.60 8.12 2djhA1 GLU 32 HA 0.02 0.05 0.49 -0.75 4.29 4.10 2djhA1 GLU 32 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2djhA1 GLU 32 HB3 0.03 -0.06 0.10 -0.04 1.99 2.03 2djhA1 GLU 32 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 2djhA1 GLU 32 HG3 0.03 0.15 0.16 -0.04 2.34 2.63 2djhA1 ARG 33 H 0.07 0.52 -0.14 -0.55 8.46 8.35 2djhA1 ARG 33 HA -0.00 0.07 0.86 -0.75 4.34 4.52 2djhA1 ARG 33 HB2 0.19 0.04 -0.02 -0.04 1.90 2.07 2djhA1 ARG 33 HB3 0.05 0.01 0.23 -0.04 1.80 2.05 2djhA1 ARG 33 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 2djhA1 ARG 33 HG3 0.04 0.13 -0.04 -0.04 1.67 1.76 2djhA1 ARG 33 HD2 -0.06 0.03 -0.14 -0.04 3.22 3.01 2djhA1 ARG 33 HD3 -0.21 -0.07 -0.28 -0.04 3.22 2.62 2djhA1 GLY 34 H 0.01 0.26 -0.37 -0.55 8.43 7.78 2djhA1 GLY 34 HA2 -0.09 0.03 0.26 -0.51 4.01 3.70 2djhA1 GLY 34 HA3 -0.21 0.03 0.45 -0.51 4.01 3.77 2djhA1 TRP 35 H 0.19 0.81 0.09 -0.55 7.97 8.51 2djhA1 TRP 35 HA -0.05 0.16 1.05 -0.75 4.62 5.03 2djhA1 TRP 35 HB2 -0.07 -0.04 0.04 -0.04 3.23 3.12 2djhA1 TRP 35 HB3 -0.06 -0.02 -0.09 -0.04 3.23 3.02 2djhA1 TRP 35 HD1 -0.15 -0.03 -0.21 -0.04 7.22 6.78 2djhA1 TRP 35 HE1 -0.30 0.37 0.03 -0.04 10.20 10.27 2djhA1 TRP 35 HE3 -0.05 -0.13 -0.19 -0.04 7.59 7.19 2djhA1 TRP 35 HZ2 -0.15 -0.13 -0.23 -0.04 7.44 6.89 2djhA1 TRP 35 HZ3 -0.02 0.06 -0.30 -0.04 7.13 6.84 2djhA1 TRP 35 HH2 0.01 0.04 -0.29 -0.04 7.19 6.91 2djhA1 THR 36 H 0.15 0.10 0.16 -0.55 8.28 8.13 2djhA1 THR 36 HA 0.07 0.26 0.76 -0.75 4.39 4.72 2djhA1 THR 36 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2djhA1 THR 36 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 2djhA1 GLU 37 H 0.04 0.22 0.14 -0.55 8.60 8.45 2djhA1 GLU 37 HA 0.03 0.13 0.40 -0.75 4.29 4.11 2djhA1 GLU 37 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2djhA1 GLU 37 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 2djhA1 GLU 37 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.19 2djhA1 GLU 37 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2djhA1 ASP 38 H 0.04 0.08 -0.13 -0.55 8.40 7.84 2djhA1 ASP 38 HA 0.02 0.12 0.37 -0.75 4.63 4.40 2djhA1 ASP 38 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 2djhA1 ASP 38 HB3 0.02 0.07 -0.05 -0.04 2.70 2.70 2djhA1 ASP 39 H 0.09 0.01 -0.35 -0.55 8.40 7.60 2djhA1 ASP 39 HA 0.08 0.09 0.38 -0.75 4.63 4.43 2djhA1 ASP 39 HB2 0.29 0.04 0.21 -0.04 2.71 3.21 2djhA1 ASP 39 HB3 0.11 0.12 0.01 -0.04 2.70 2.90 2djhA1 ILE 40 H 0.23 0.43 -0.18 -0.55 8.25 8.17 2djhA1 ILE 40 HA 0.12 0.04 0.31 -0.75 4.18 3.89 2djhA1 ILE 40 HB -0.00 0.14 0.13 -0.04 1.89 2.11 2djhA1 ILE 40 HG12 -0.51 -0.01 -0.04 -0.04 1.49 0.88 2djhA1 ILE 40 HG13 0.18 0.07 -0.02 -0.04 1.21 1.39 2djhA1 ILE 40 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.54 2djhA1 ILE 40 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 2djhA1 LYS 41 H 0.04 0.46 -0.18 -0.55 8.42 8.18 2djhA1 LYS 41 HA -0.05 0.04 0.40 -0.75 4.32 3.95 2djhA1 LYS 41 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2djhA1 LYS 41 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 2djhA1 LYS 41 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 2djhA1 LYS 41 HG3 -0.01 0.14 0.04 -0.04 1.46 1.58 2djhA1 LYS 41 HD2 -0.00 -0.07 -0.07 -0.04 1.69 1.50 2djhA1 LYS 41 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2djhA1 LYS 41 HE2 -0.03 0.11 -0.03 -0.04 2.99 3.01 2djhA1 LYS 41 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.82 2djhA1 ASN 42 H 0.06 0.63 -0.12 -0.55 8.53 8.55 2djhA1 ASN 42 HA 0.03 0.01 0.40 -0.75 4.76 4.44 2djhA1 ASN 42 HB2 0.06 0.07 0.14 -0.04 2.88 3.11 2djhA1 ASN 42 HB3 0.04 -0.03 0.01 -0.04 2.79 2.76 2djhA1 ASN 42 HD21 0.02 -0.11 -0.11 -0.04 7.03 6.78 2djhA1 ASN 42 HD22 0.02 -0.06 -0.14 -0.04 7.74 7.53 2djhA1 THR 43 H 0.15 0.60 -0.18 -0.55 8.28 8.29 2djhA1 THR 43 HA 0.14 0.04 0.41 -0.75 4.39 4.23 2djhA1 THR 43 HB 0.27 0.09 0.07 -0.04 4.32 4.71 2djhA1 THR 43 HG23 0.33 -0.03 -0.26 -0.04 1.22 1.22 2djhA1 VAL 44 H -0.03 0.52 -0.17 -0.55 8.24 8.01 2djhA1 VAL 44 HA -0.41 -0.01 0.33 -0.75 4.13 3.29 2djhA1 VAL 44 HB -0.21 0.10 0.12 -0.04 2.12 2.09 2djhA1 VAL 44 HG13 -0.63 -0.02 -0.21 -0.04 0.97 0.08 2djhA1 VAL 44 HG23 -0.46 0.03 -0.05 -0.04 0.95 0.43 2djhA1 SER 45 H -0.02 0.51 -0.27 -0.55 8.46 8.14 2djhA1 SER 45 HA 0.01 -0.02 0.40 -0.75 4.49 4.13 2djhA1 SER 45 HB2 0.02 0.15 0.12 -0.04 3.95 4.20 2djhA1 SER 45 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 2djhA1 ASN 46 H 0.09 0.36 -0.58 -0.55 8.53 7.86 2djhA1 ASN 46 HA 0.07 0.01 0.55 -0.75 4.76 4.63 2djhA1 ASN 46 HB2 0.13 0.22 0.17 -0.04 2.88 3.35 2djhA1 ASN 46 HB3 0.09 -0.06 0.17 -0.04 2.79 2.95 2djhA1 ASN 46 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 2djhA1 ASN 46 HD22 0.08 -0.03 0.04 -0.04 7.74 7.79 2djhA1 GLY 47 H 0.18 0.31 -0.57 -0.55 8.43 7.80 2djhA1 GLY 47 HA2 0.18 -0.07 0.35 -0.51 4.01 3.96 2djhA1 GLY 47 HA3 0.10 0.12 0.59 -0.51 4.01 4.31 2djhA1 ALA 48 H 0.05 0.04 0.17 -0.55 8.40 8.11 2djhA1 ALA 48 HA -0.67 0.11 0.53 -0.75 4.34 3.55 2djhA1 ALA 48 HB3 -0.22 -0.01 0.16 -0.04 1.41 1.30 2djhA1 THR 49 H -0.18 0.72 0.51 -0.55 8.28 8.79 2djhA1 THR 49 HA 0.05 0.18 0.97 -0.75 4.39 4.84 2djhA1 THR 49 HB 0.27 -0.07 0.20 -0.04 4.32 4.67 2djhA1 THR 49 HG23 0.11 0.08 -0.05 -0.04 1.22 1.32 2djhA1 GLY 50 H -0.17 0.28 0.31 -0.55 8.43 8.31 2djhA1 GLY 50 HA2 -0.08 0.07 0.44 -0.51 4.01 3.93 2djhA1 GLY 50 HA3 -0.22 0.06 0.46 -0.51 4.01 3.80 2djhA1 THR 51 H -0.26 0.62 0.35 -0.55 8.28 8.45 2djhA1 THR 51 HA -0.27 0.15 1.10 -0.75 4.39 4.62 2djhA1 THR 51 HB -0.30 0.04 0.26 -0.04 4.32 4.28 2djhA1 THR 51 HG23 -0.15 -0.01 -0.07 -0.04 1.22 0.94 2djhA1 SER 52 H -0.39 0.60 0.33 -0.55 8.46 8.46 2djhA1 SER 52 HA -0.31 0.39 0.43 -0.75 4.49 4.25 2djhA1 SER 52 HB2 -0.31 0.07 -0.47 -0.04 3.95 3.19 2djhA1 SER 52 HB3 -0.21 -0.07 -0.36 -0.04 3.93 3.25 2djhA1 PHE 53 H -0.01 0.23 0.04 -0.55 8.34 8.05 2djhA1 PHE 53 HA -0.04 0.20 0.87 -0.75 4.62 4.89 2djhA1 PHE 53 HB2 -0.04 -0.05 -0.01 -0.04 3.15 3.01 2djhA1 PHE 53 HB3 -0.03 0.05 -0.17 -0.04 3.06 2.87 2djhA1 PHE 53 HD2 -0.04 0.00 -0.18 -0.04 7.28 7.02 2djhA1 PHE 53 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.26 2djhA1 PHE 53 HZ -0.03 0.00 -0.03 -0.04 7.32 7.21 2djhA1 ASP 54 H 0.08 0.89 0.15 -0.55 8.40 8.98 2djhA1 ASP 54 HA 0.04 0.08 0.69 -0.75 4.63 4.68 2djhA1 ASP 54 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 2djhA1 ASP 54 HB3 0.03 -0.05 0.18 -0.04 2.70 2.82 2djhA1 LYS 55 H 0.05 0.21 -0.02 -0.55 8.42 8.10 2djhA1 LYS 55 HA 0.02 0.46 0.78 -0.75 4.32 4.83 2djhA1 LYS 55 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 2djhA1 LYS 55 HB3 0.00 0.05 0.14 -0.04 1.79 1.95 2djhA1 LYS 55 HG2 0.08 -0.12 -0.52 -0.04 1.46 0.86 2djhA1 LYS 55 HG3 -0.00 0.00 -0.11 -0.04 1.46 1.31 2djhA1 LYS 55 HD2 0.01 0.11 -0.07 -0.04 1.69 1.69 2djhA1 LYS 55 HD3 -0.06 -0.02 -0.17 -0.04 1.68 1.38 2djhA1 LYS 55 HE2 -0.02 0.03 0.03 -0.04 2.99 2.98 2djhA1 LYS 55 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 2djhA1 ARG 56 H 0.02 -0.00 -0.25 -0.55 8.46 7.68 2djhA1 ARG 56 HA 0.02 0.02 0.40 -0.75 4.34 4.02 2djhA1 ARG 56 HB2 0.01 -0.06 -0.03 -0.04 1.90 1.78 2djhA1 ARG 56 HB3 0.01 0.12 -0.11 -0.04 1.80 1.78 2djhA1 ARG 56 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 2djhA1 ARG 56 HG3 0.02 -0.14 0.04 -0.04 1.67 1.54 2djhA1 ARG 56 HD2 -0.00 0.22 0.05 -0.04 3.22 3.45 2djhA1 ARG 56 HD3 0.01 0.21 0.14 -0.04 3.22 3.53 2djhA1 SER 57 H 0.02 0.06 0.17 -0.55 8.46 8.16 2djhA1 SER 57 HA 0.02 0.23 0.53 -0.75 4.49 4.52 2djhA1 SER 57 HB2 0.03 0.04 0.11 -0.04 3.95 4.08 2djhA1 SER 57 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 2djhA1 PRO 58 HA 0.06 -0.12 0.07 -0.51 4.44 3.94 2djhA1 PRO 58 HB2 0.06 -0.06 0.06 -0.04 2.28 2.30 2djhA1 PRO 58 HB3 0.08 0.43 0.01 -0.04 2.02 2.50 2djhA1 PRO 58 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 2djhA1 PRO 58 HG3 0.03 0.14 -0.22 -0.04 2.03 1.95 2djhA1 PRO 58 HD2 0.03 0.07 0.16 -0.04 3.68 3.91 2djhA1 PRO 58 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 2djhA1 LYS 59 H 0.07 0.12 -0.18 -0.55 8.42 7.87 2djhA1 LYS 59 HA 0.21 0.10 0.32 -0.75 4.32 4.20 2djhA1 LYS 59 HB2 0.07 0.03 0.06 -0.04 1.87 1.99 2djhA1 LYS 59 HB3 0.05 0.02 0.08 -0.04 1.79 1.90 2djhA1 LYS 59 HG2 0.05 -0.11 -0.06 -0.04 1.46 1.29 2djhA1 LYS 59 HG3 0.06 0.04 -0.20 -0.04 1.46 1.31 2djhA1 LYS 59 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2djhA1 LYS 59 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2djhA1 LYS 59 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2djhA1 LYS 59 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2djhA1 LYS 60 H 0.06 0.34 -0.54 -0.55 8.42 7.73 2djhA1 LYS 60 HA 0.05 0.20 0.91 -0.75 4.32 4.73 2djhA1 LYS 60 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 2djhA1 LYS 60 HB3 0.02 0.00 0.20 -0.04 1.79 1.97 2djhA1 LYS 60 HG2 0.05 0.06 -0.10 -0.04 1.46 1.42 2djhA1 LYS 60 HG3 0.05 -0.09 -0.16 -0.04 1.46 1.22 2djhA1 LYS 60 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 2djhA1 LYS 60 HD3 0.04 0.03 0.03 -0.04 1.68 1.73 2djhA1 LYS 60 HE2 0.04 0.02 -0.03 -0.04 2.99 2.99 2djhA1 LYS 60 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2djhA1 THR 61 H -0.03 0.47 -0.31 -0.55 8.28 7.85 2djhA1 THR 61 HA -0.11 0.27 1.01 -0.75 4.39 4.81 2djhA1 THR 61 HB -0.08 0.02 0.04 -0.04 4.32 4.26 2djhA1 THR 61 HG23 -0.02 0.04 -0.38 -0.04 1.22 0.82 2djhA1 PRO 62 HA -1.15 0.04 0.49 -0.51 4.44 3.31 2djhA1 PRO 62 HB2 -0.19 0.05 0.05 -0.04 2.28 2.15 2djhA1 PRO 62 HB3 -0.45 0.10 0.07 -0.04 2.02 1.70 2djhA1 PRO 62 HG2 -0.13 -0.01 0.07 -0.04 2.03 1.91 2djhA1 PRO 62 HG3 -0.08 -0.07 0.06 -0.04 2.03 1.90 2djhA1 PRO 62 HD2 -0.13 0.24 -0.08 -0.04 3.68 3.67 2djhA1 PRO 62 HD3 -0.17 0.17 -0.21 -0.04 3.65 3.40 2djhA1 PRO 63 HA -0.23 0.03 0.35 -0.51 4.44 4.09 2djhA1 PRO 63 HB2 0.04 0.07 0.11 -0.04 2.28 2.45 2djhA1 PRO 63 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 2djhA1 PRO 63 HG2 -0.03 0.06 -0.03 -0.04 2.03 2.00 2djhA1 PRO 63 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 2djhA1 PRO 63 HD2 -0.08 0.12 0.37 -0.04 3.68 4.05 2djhA1 PRO 63 HD3 -0.07 0.08 0.08 -0.04 3.65 3.70 2djhA1 ASP 64 H -0.17 0.19 -0.02 -0.55 8.40 7.85 2djhA1 ASP 64 HA 0.06 0.17 0.69 -0.75 4.63 4.81 2djhA1 ASP 64 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 2djhA1 ASP 64 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 2djhA1 TYR 65 H -0.30 0.68 0.20 -0.55 8.29 8.32 2djhA1 TYR 65 HA 0.00 0.10 0.29 -0.75 4.56 4.20 2djhA1 TYR 65 HB2 0.00 0.20 -0.07 -0.04 3.06 3.15 2djhA1 TYR 65 HB3 0.00 -0.07 0.04 -0.04 2.98 2.91 2djhA1 TYR 65 HD2 0.00 0.15 -0.32 -0.04 7.15 6.94 2djhA1 TYR 65 HE2 0.00 0.07 -0.02 -0.04 6.85 6.86 2djhA1 LEU 66 H 0.01 0.07 -0.12 -0.55 8.37 7.79 2djhA1 LEU 66 HA 0.05 0.21 0.88 -0.75 4.35 4.74 2djhA1 LEU 66 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 2djhA1 LEU 66 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 2djhA1 LEU 66 HG 0.05 0.06 -0.30 -0.04 1.64 1.40 2djhA1 LEU 66 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2djhA1 LEU 66 HD23 0.04 0.03 -0.08 -0.04 0.89 0.84 2djhA1 GLY 67 H 0.01 -0.03 -0.14 -0.55 8.43 7.72 2djhA1 GLY 67 HA2 0.01 0.06 -0.07 -0.51 4.01 3.50 2djhA1 GLY 67 HA3 0.01 0.17 0.48 -0.51 4.01 4.16 2djhA1 ARG 68 H 0.01 0.58 0.10 -0.55 8.46 8.60 2djhA1 ARG 68 HA 0.00 0.18 0.87 -0.75 4.34 4.64 2djhA1 ARG 68 HB2 0.01 -0.18 -0.12 -0.04 1.90 1.57 2djhA1 ARG 68 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2djhA1 ARG 68 HG2 -0.01 -0.05 -0.49 -0.04 1.67 1.08 2djhA1 ARG 68 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2djhA1 ARG 68 HD2 -0.01 -0.10 0.00 -0.04 3.22 3.08 2djhA1 ARG 68 HD3 -0.01 0.23 0.03 -0.04 3.22 3.43 2djhA1 ASN 69 H 0.02 0.08 0.04 -0.55 8.53 8.13 2djhA1 ASN 69 HA 0.02 0.15 0.70 -0.75 4.76 4.88 2djhA1 ASN 69 HB2 0.00 0.04 -0.28 -0.04 2.88 2.61 2djhA1 ASN 69 HB3 0.01 -0.02 0.14 -0.04 2.79 2.88 2djhA1 ASN 69 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 2djhA1 ASN 69 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.72 2djhA1 ASP 70 H 0.06 0.45 0.19 -0.55 8.40 8.56 2djhA1 ASP 70 HA 0.08 0.34 1.20 -0.75 4.63 5.50 2djhA1 ASP 70 HB2 0.02 -0.11 0.10 -0.04 2.71 2.69 2djhA1 ASP 70 HB3 0.02 0.06 0.17 -0.04 2.70 2.91 2djhA1 PRO 71 HA -0.22 0.20 0.70 -0.51 4.44 4.61 2djhA1 PRO 71 HB2 -0.13 0.07 0.11 -0.04 2.28 2.30 2djhA1 PRO 71 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 2djhA1 PRO 71 HG2 -0.01 -0.06 0.13 -0.04 2.03 2.04 2djhA1 PRO 71 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 2djhA1 PRO 71 HD2 0.04 0.04 0.31 -0.04 3.68 4.04 2djhA1 PRO 71 HD3 0.11 0.20 0.23 -0.04 3.65 4.15 2djhA1 ALA 72 H -0.35 0.72 0.33 -0.55 8.40 8.55 2djhA1 ALA 72 HA -0.08 0.05 0.93 -0.75 4.34 4.49 2djhA1 ALA 72 HB3 -0.08 -0.03 -0.38 -0.04 1.41 0.88 2djhA1 THR 73 H -0.04 0.71 0.32 -0.55 8.28 8.72 2djhA1 THR 73 HA -0.21 0.21 1.12 -0.75 4.39 4.75 2djhA1 THR 73 HB 0.04 -0.00 0.08 -0.04 4.32 4.40 2djhA1 THR 73 HG23 -0.45 0.04 0.05 -0.04 1.22 0.82 2djhA1 VAL 74 H -0.33 0.73 0.22 -0.55 8.24 8.31 2djhA1 VAL 74 HA -0.08 0.24 0.99 -0.75 4.13 4.52 2djhA1 VAL 74 HB -0.40 -0.06 -0.23 -0.04 2.12 1.39 2djhA1 VAL 74 HG13 -0.47 0.01 -0.34 -0.04 0.97 0.14 2djhA1 VAL 74 HG23 -0.42 -0.03 -0.52 -0.04 0.95 -0.06 2djhA1 TYR 75 H 0.24 0.61 0.33 -0.55 8.29 8.92 2djhA1 TYR 75 HA 0.12 0.20 0.93 -0.75 4.56 5.06 2djhA1 TYR 75 HB2 0.07 -0.09 -0.05 -0.04 3.06 2.94 2djhA1 TYR 75 HB3 0.09 0.25 -0.13 -0.04 2.98 3.15 2djhA1 TYR 75 HD2 0.02 0.17 -0.23 -0.04 7.15 7.07 2djhA1 TYR 75 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.65 2djhA1 GLY 76 H 0.27 0.31 0.15 -0.55 8.43 8.62 2djhA1 GLY 76 HA2 0.24 0.04 0.36 -0.51 4.01 4.14 2djhA1 GLY 76 HA3 0.38 0.19 0.98 -0.51 4.01 5.05 2djhA1 SER 77 H 0.28 0.64 0.17 -0.55 8.46 9.00 2djhA1 SER 77 HA -0.37 0.18 0.68 -0.75 4.49 4.22 2djhA1 SER 77 HB2 -0.21 0.03 0.10 -0.04 3.95 3.83 2djhA1 SER 77 HB3 -0.07 0.03 -0.12 -0.04 3.93 3.73 2djhA1 PRO 78 HA 0.46 -0.07 0.35 -0.51 4.44 4.68 2djhA1 PRO 78 HB2 -0.10 0.06 0.06 -0.04 2.28 2.27 2djhA1 PRO 78 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2djhA1 PRO 78 HG2 -0.58 0.06 0.07 -0.04 2.03 1.54 2djhA1 PRO 78 HG3 -1.50 0.02 0.04 -0.04 2.03 0.56 2djhA1 PRO 78 HD2 -0.44 0.13 0.16 -0.04 3.68 3.49 2djhA1 PRO 78 HD3 -1.30 0.17 0.17 -0.04 3.65 2.64 2djhA1 GLY 79 H 0.67 0.03 0.07 -0.55 8.43 8.66 2djhA1 GLY 79 HA2 0.30 -0.04 0.28 -0.51 4.01 4.04 2djhA1 GLY 79 HA3 0.17 0.20 0.44 -0.51 4.01 4.31 2djhA1 LYS 80 H 0.24 0.57 -0.80 -0.55 8.42 7.88 2djhA1 LYS 80 HA 0.05 0.13 0.72 -0.75 4.32 4.47 2djhA1 LYS 80 HB2 0.06 -0.05 0.11 -0.04 1.87 1.95 2djhA1 LYS 80 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 2djhA1 LYS 80 HG2 -0.11 0.09 -0.16 -0.04 1.46 1.23 2djhA1 LYS 80 HG3 -0.01 0.03 -0.40 -0.04 1.46 1.04 2djhA1 LYS 80 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 2djhA1 LYS 80 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.46 2djhA1 LYS 80 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.80 2djhA1 LYS 80 HE3 -0.09 0.06 -0.03 -0.04 2.99 2.89 2djhA1 TYR 81 H -0.15 0.06 -0.02 -0.55 8.29 7.62 2djhA1 TYR 81 HA 0.35 0.29 1.07 -0.75 4.56 5.51 2djhA1 TYR 81 HB2 0.27 0.11 -0.03 -0.04 3.06 3.38 2djhA1 TYR 81 HB3 0.54 0.12 -0.35 -0.04 2.98 3.24 2djhA1 TYR 81 HD2 0.27 0.06 -0.41 -0.04 7.15 7.03 2djhA1 TYR 81 HE2 0.38 -0.04 -0.17 -0.04 6.85 6.99 2djhA1 VAL 82 H 0.31 0.69 0.29 -0.55 8.24 8.98 2djhA1 VAL 82 HA -0.20 0.24 1.00 -0.75 4.13 4.42 2djhA1 VAL 82 HB -0.00 -0.01 0.05 -0.04 2.12 2.11 2djhA1 VAL 82 HG13 -0.20 0.00 -0.15 -0.04 0.97 0.58 2djhA1 VAL 82 HG23 -0.73 -0.00 -0.18 -0.04 0.95 0.00 2djhA1 VAL 83 H 0.03 0.59 0.30 -0.55 8.24 8.61 2djhA1 VAL 83 HA 0.05 0.30 0.97 -0.75 4.13 4.70 2djhA1 VAL 83 HB 0.06 -0.15 0.07 -0.04 2.12 2.06 2djhA1 VAL 83 HG13 -0.04 -0.00 -0.32 -0.04 0.97 0.56 2djhA1 VAL 83 HG23 0.08 0.01 -0.25 -0.04 0.95 0.76 2djhA1 VAL 84 H 0.06 0.77 0.28 -0.55 8.24 8.80 2djhA1 VAL 84 HA -0.00 0.20 1.10 -0.75 4.13 4.68 2djhA1 VAL 84 HB 0.18 -0.01 0.02 -0.04 2.12 2.27 2djhA1 VAL 84 HG13 0.00 0.05 -0.38 -0.04 0.97 0.60 2djhA1 VAL 84 HG23 -0.04 -0.00 -0.31 -0.04 0.95 0.56 2djhA1 ASN 85 H -0.01 0.66 0.19 -0.55 8.53 8.82 2djhA1 ASN 85 HA -0.02 0.07 0.50 -0.75 4.76 4.56 2djhA1 ASN 85 HB2 -0.01 0.07 0.11 -0.04 2.88 3.00 2djhA1 ASN 85 HB3 -0.01 -0.14 0.20 -0.04 2.79 2.80 2djhA1 ASN 85 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2djhA1 ASN 85 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 2djhA1 ASP 86 H -0.02 0.58 0.42 -0.55 8.40 8.83 2djhA1 ASP 86 HA -0.00 0.11 0.37 -0.75 4.63 4.36 2djhA1 ASP 86 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2djhA1 ASP 86 HB3 -0.02 0.02 0.00 -0.04 2.70 2.67 2djhA1 ARG 87 H -0.00 0.00 -0.11 -0.55 8.46 7.80 2djhA1 ARG 87 HA -0.00 0.20 0.65 -0.75 4.34 4.44 2djhA1 ARG 87 HB2 0.00 0.02 0.09 -0.04 1.90 1.98 2djhA1 ARG 87 HB3 0.00 -0.12 0.12 -0.04 1.80 1.76 2djhA1 ARG 87 HG2 -0.00 0.03 -0.28 -0.04 1.67 1.38 2djhA1 ARG 87 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 2djhA1 ARG 87 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2djhA1 ARG 87 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2djhA1 THR 88 H -0.01 -0.08 -0.07 -0.55 8.28 7.57 2djhA1 THR 88 HA -0.01 0.26 0.68 -0.75 4.39 4.56 2djhA1 THR 88 HB -0.02 0.07 0.08 -0.04 4.32 4.41 2djhA1 THR 88 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2djhA1 GLY 89 H -0.01 0.47 -0.10 -0.55 8.43 8.24 2djhA1 GLY 89 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 2djhA1 GLY 89 HA3 -0.02 0.22 0.41 -0.51 4.01 4.12 2djhA1 GLU 90 H -0.02 -0.12 -0.38 -0.55 8.60 7.54 2djhA1 GLU 90 HA -0.04 0.17 0.63 -0.75 4.29 4.29 2djhA1 GLU 90 HB2 -0.03 -0.16 -0.03 -0.04 2.09 1.84 2djhA1 GLU 90 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 2djhA1 GLU 90 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.30 2djhA1 GLU 90 HG3 -0.03 -0.01 -0.11 -0.04 2.34 2.15 2djhA1 VAL 91 H -0.05 0.68 0.36 -0.55 8.24 8.68 2djhA1 VAL 91 HA -0.06 0.15 0.71 -0.75 4.13 4.18 2djhA1 VAL 91 HB -0.09 -0.07 0.22 -0.04 2.12 2.14 2djhA1 VAL 91 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 2djhA1 VAL 91 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.74 2djhA1 THR 92 H -0.02 0.57 0.34 -0.55 8.28 8.62 2djhA1 THR 92 HA -0.01 0.06 0.46 -0.75 4.39 4.14 2djhA1 THR 92 HB 0.01 -0.02 -0.06 -0.04 4.32 4.21 2djhA1 THR 92 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 2djhA1 GLN 93 H -0.01 0.30 0.15 -0.55 8.47 8.36 2djhA1 GLN 93 HA -0.02 0.13 0.46 -0.75 4.36 4.18 2djhA1 GLN 93 HB2 0.11 0.14 -0.08 -0.04 2.15 2.28 2djhA1 GLN 93 HB3 0.15 -0.12 -0.17 -0.04 2.02 1.85 2djhA1 GLN 93 HG2 0.11 -0.04 -0.56 -0.04 2.40 1.87 2djhA1 GLN 93 HG3 0.14 0.08 -0.06 -0.04 2.39 2.51 2djhA1 GLN 93 HE21 0.32 -0.03 -0.04 -0.04 6.97 7.19 2djhA1 GLN 93 HE22 0.31 0.06 -0.03 -0.04 7.69 7.99 2djhA1 ILE 94 H -0.14 0.31 0.12 -0.55 8.25 7.99 2djhA1 ILE 94 HA -0.54 0.28 0.94 -0.75 4.18 4.11 2djhA1 ILE 94 HB -1.34 0.13 0.03 -0.04 1.89 0.67 2djhA1 ILE 94 HG12 -0.22 -0.11 0.02 -0.04 1.49 1.14 2djhA1 ILE 94 HG13 -0.23 0.04 0.01 -0.04 1.21 1.00 2djhA1 ILE 94 HG23 -0.65 -0.02 -0.12 -0.04 0.93 0.10 2djhA1 ILE 94 HD13 -0.16 -0.00 -0.13 -0.04 0.88 0.55 2djhA1 SER 95 H -0.61 0.45 0.15 -0.55 8.46 7.90 2djhA1 SER 95 HA -1.33 0.02 0.44 -0.75 4.49 2.86 2djhA1 SER 95 HB2 -1.77 0.08 -0.08 -0.04 3.95 2.14 2djhA1 SER 95 HB3 -1.71 -0.09 -0.05 -0.04 3.93 2.04 2djhA1 ASP 96 H -2.76 0.09 0.13 -0.55 8.40 5.32 2djhA1 ASP 96 HA -0.23 0.15 0.77 -0.75 4.63 4.56 2djhA1 ASP 96 HB2 -0.14 0.02 0.14 -0.04 2.71 2.68 2djhA1 ASP 96 HB3 0.02 -0.03 0.27 -0.04 2.70 2.92 2djhA1 LYS 97 H -0.16 0.59 0.25 -0.55 8.42 8.54 2djhA1 LYS 97 HA -0.18 0.23 0.44 -0.75 4.32 4.05 2djhA1 LYS 97 HB2 -0.37 0.13 0.13 -0.04 1.87 1.71 2djhA1 LYS 97 HB3 -0.28 -0.06 0.09 -0.04 1.79 1.50 2djhA1 LYS 97 HG2 -0.26 0.01 0.09 -0.04 1.46 1.26 2djhA1 LYS 97 HG3 -0.39 0.10 0.05 -0.04 1.46 1.18 2djhA1 LYS 97 HD2 -0.60 -0.04 0.01 -0.04 1.69 1.02 2djhA1 LYS 97 HD3 -1.44 -0.08 -0.04 -0.04 1.68 0.08 2djhA1 LYS 97 HE2 -2.05 -0.02 -0.19 -0.04 2.99 0.68 2djhA1 LYS 97 HE3 -0.71 -0.01 0.07 -0.04 2.99 2.30 2djhA1 THR 98 H -0.08 0.06 -0.39 -0.55 8.28 7.32 2djhA1 THR 98 HA -0.05 0.15 0.56 -0.75 4.39 4.30 2djhA1 THR 98 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 2djhA1 THR 98 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 2djhA1 ASP 99 H 0.01 0.47 -0.43 -0.55 8.40 7.90 2djhA1 ASP 99 HA 0.09 0.18 0.87 -0.75 4.63 5.02 2djhA1 ASP 99 HB2 0.19 -0.01 0.00 -0.04 2.71 2.86 2djhA1 ASP 99 HB3 0.32 0.12 0.23 -0.04 2.70 3.33 2djhA1 PRO 100 HA 0.07 0.15 0.44 -0.51 4.44 4.59 2djhA1 PRO 100 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2djhA1 PRO 100 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2djhA1 PRO 100 HG2 0.05 -0.01 0.02 -0.04 2.03 2.05 2djhA1 PRO 100 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2djhA1 PRO 100 HD2 0.06 0.05 0.27 -0.04 3.68 4.02 2djhA1 PRO 100 HD3 0.04 0.29 0.09 -0.04 3.65 4.02 2djhA1 GLY 101 H 0.12 0.05 -0.38 -0.55 8.43 7.66 2djhA1 GLY 101 HA2 0.08 0.20 0.66 -0.51 4.01 4.44 2djhA1 GLY 101 HA3 0.07 -0.04 0.25 -0.51 4.01 3.79 2djhA1 TRP 102 H 0.32 0.44 -0.39 -0.55 7.97 7.78 2djhA1 TRP 102 HA 0.06 -0.06 0.37 -0.75 4.62 4.24 2djhA1 TRP 102 HB2 0.05 0.14 0.20 -0.04 3.23 3.58 2djhA1 TRP 102 HB3 0.08 0.04 0.12 -0.04 3.23 3.43 2djhA1 TRP 102 HD1 0.24 -0.12 -0.37 -0.04 7.22 6.93 2djhA1 TRP 102 HE1 0.29 -0.12 -0.16 -0.04 10.20 10.16 2djhA1 TRP 102 HE3 0.04 0.08 0.10 -0.04 7.59 7.77 2djhA1 TRP 102 HZ2 0.06 -0.04 -0.06 -0.04 7.44 7.36 2djhA1 TRP 102 HZ3 0.04 0.04 0.05 -0.04 7.13 7.21 2djhA1 TRP 102 HH2 0.03 0.04 0.01 -0.04 7.19 7.23 2djhA1 VAL 103 H -0.54 0.11 0.18 -0.55 8.24 7.44 2djhA1 VAL 103 HA 0.03 0.14 0.79 -0.75 4.13 4.34 2djhA1 VAL 103 HB -0.23 -0.07 0.12 -0.04 2.12 1.90 2djhA1 VAL 103 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.90 2djhA1 VAL 103 HG23 -0.08 0.02 0.02 -0.04 0.95 0.88 2djhA1 ASP 104 H 0.23 0.15 0.07 -0.55 8.40 8.31 2djhA1 ASP 104 HA 0.65 -0.06 0.29 -0.75 4.63 4.76 2djhA1 ASP 104 HB2 0.28 0.06 0.03 -0.04 2.71 3.03 2djhA1 ASP 104 HB3 0.19 0.03 -0.02 -0.04 2.70 2.86 2djhA1 ASP 105 H 0.33 0.02 0.10 -0.55 8.40 8.30 2djhA1 ASP 105 HA 0.03 0.11 0.42 -0.75 4.63 4.43 2djhA1 ASP 105 HB2 0.20 0.06 0.09 -0.04 2.71 3.02 2djhA1 ASP 105 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 2djhA1 SER 106 H -0.00 0.12 0.16 -0.55 8.46 8.19 2djhA1 SER 106 HA -0.00 0.19 0.36 -0.75 4.49 4.28 2djhA1 SER 106 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2djhA1 SER 106 HB3 -0.01 0.03 0.12 -0.04 3.93 4.04 2djhA1 ARG 107 H -0.01 -0.03 -0.36 -0.55 8.46 7.50 2djhA1 ARG 107 HA 0.04 0.22 0.62 -0.75 4.34 4.46 2djhA1 ARG 107 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 2djhA1 ARG 107 HB3 0.13 -0.17 0.10 -0.04 1.80 1.81 2djhA1 ARG 107 HG2 0.12 0.03 -0.03 -0.04 1.67 1.75 2djhA1 ARG 107 HG3 0.04 -0.01 -0.14 -0.04 1.67 1.51 2djhA1 ARG 107 HD2 0.09 0.16 -0.01 -0.04 3.22 3.42 2djhA1 ARG 107 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 2djhA1 ILE 108 H -0.14 0.26 -0.31 -0.55 8.25 7.51 2djhA1 ILE 108 HA -0.37 0.12 0.49 -0.75 4.18 3.67 2djhA1 ILE 108 HB -0.40 0.14 -0.00 -0.04 1.89 1.58 2djhA1 ILE 108 HG12 -0.51 0.01 -0.19 -0.04 1.49 0.77 2djhA1 ILE 108 HG13 -0.26 -0.14 -0.10 -0.04 1.21 0.67 2djhA1 ILE 108 HG23 -1.48 -0.02 -0.33 -0.04 0.93 -0.94 2djhA1 ILE 108 HD13 -0.72 -0.03 -0.11 -0.04 0.88 -0.03 2djhA1 GLN 109 H -0.40 0.75 0.31 -0.55 8.47 8.58 2djhA1 GLN 109 HA -0.14 0.14 0.83 -0.75 4.36 4.44 2djhA1 GLN 109 HB2 -0.17 -0.10 0.19 -0.04 2.15 2.03 2djhA1 GLN 109 HB3 -0.07 0.02 0.03 -0.04 2.02 1.96 2djhA1 GLN 109 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.26 2djhA1 GLN 109 HG3 -0.08 0.11 -0.40 -0.04 2.39 1.98 2djhA1 GLN 109 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 2djhA1 GLN 109 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2djhA1 TRP 110 H -0.01 0.15 0.04 -0.55 7.97 7.61 2djhA1 TRP 110 HA -0.06 0.09 0.58 -0.75 4.62 4.48 2djhA1 TRP 110 HB2 -0.02 -0.04 0.10 -0.04 3.23 3.24 2djhA1 TRP 110 HB3 -0.02 0.14 0.04 -0.04 3.23 3.36 2djhA1 TRP 110 HD1 -0.01 0.03 -0.01 -0.04 7.22 7.18 2djhA1 TRP 110 HE1 -0.00 -0.04 -0.07 -0.04 10.20 10.04 2djhA1 TRP 110 HE3 -0.04 0.27 -0.05 -0.04 7.59 7.73 2djhA1 TRP 110 HZ2 -0.05 -0.13 -0.26 -0.04 7.44 6.96 2djhA1 TRP 110 HZ3 0.00 0.14 -0.49 -0.04 7.13 6.74 2djhA1 TRP 110 HH2 0.08 0.03 -0.62 -0.04 7.19 6.64 2djhA1 GLY 111 H 0.24 0.67 0.30 -0.55 8.43 9.09 2djhA1 GLY 111 HA2 0.06 0.12 0.39 -0.51 4.01 4.06 2djhA1 GLY 111 HA3 0.06 0.05 0.14 -0.51 4.01 3.75