============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 17 0.900 1.667 -18.838 -4.494 -99.200 -91.000 TYR 26 0.840 2.813 -12.647 9.255 -99.200 -91.000 TRP 51 1.040 12.478 8.893 15.013 -99.200 -91.000 TRP6 51 1.020 13.382 6.843 15.750 -99.200 -91.000 PHE 54 1.000 3.658 -1.143 12.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl6A25 ALA 2 HA 0.00 -0.00 0.16 -0.75 4.34 3.74 1dl6A25 ALA 2 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1dl6A25 SER 3 H 0.00 0.05 0.04 -0.55 8.46 8.01 1dl6A25 SER 3 HA 0.00 0.22 0.85 -0.75 4.49 4.81 1dl6A25 SER 3 HB2 0.00 -0.06 0.05 -0.04 3.95 3.89 1dl6A25 SER 3 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1dl6A25 THR 4 H 0.00 -0.01 0.17 -0.55 8.28 7.89 1dl6A25 THR 4 HA 0.00 0.25 0.90 -0.75 4.39 4.78 1dl6A25 THR 4 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 1dl6A25 THR 4 HG23 0.00 0.02 -0.05 -0.04 1.22 1.16 1dl6A25 SER 5 H 0.00 -0.02 0.13 -0.55 8.46 8.03 1dl6A25 SER 5 HA 0.00 0.17 0.90 -0.75 4.49 4.81 1dl6A25 SER 5 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1dl6A25 SER 5 HB3 0.00 0.05 0.05 -0.04 3.93 3.98 1dl6A25 ARG 6 H 0.00 0.23 0.03 -0.55 8.46 8.17 1dl6A25 ARG 6 HA 0.00 0.27 0.81 -0.75 4.34 4.66 1dl6A25 ARG 6 HB2 0.00 0.01 -0.04 -0.04 1.90 1.83 1dl6A25 ARG 6 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 1dl6A25 ARG 6 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.49 1dl6A25 ARG 6 HG3 0.00 0.21 -0.28 -0.04 1.67 1.56 1dl6A25 ARG 6 HD2 0.00 -0.12 -0.78 -0.04 3.22 2.28 1dl6A25 ARG 6 HD3 0.00 0.01 -0.42 -0.04 3.22 2.77 1dl6A25 LEU 7 H 0.00 0.12 -0.23 -0.55 8.37 7.71 1dl6A25 LEU 7 HA 0.00 0.07 0.42 -0.75 4.35 4.09 1dl6A25 LEU 7 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.54 1dl6A25 LEU 7 HB3 0.00 0.22 0.10 -0.04 1.64 1.92 1dl6A25 LEU 7 HG 0.00 -0.21 -0.15 -0.04 1.64 1.25 1dl6A25 LEU 7 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1dl6A25 LEU 7 HD23 0.00 0.04 -0.10 -0.04 0.89 0.79 1dl6A25 ASP 8 H 0.00 0.29 0.08 -0.55 8.40 8.23 1dl6A25 ASP 8 HA 0.00 0.13 0.77 -0.75 4.63 4.78 1dl6A25 ASP 8 HB2 0.00 -0.00 -0.07 -0.04 2.71 2.60 1dl6A25 ASP 8 HB3 0.00 0.03 -0.05 -0.04 2.70 2.65 1dl6A25 ALA 9 H 0.00 0.13 0.10 -0.55 8.40 8.08 1dl6A25 ALA 9 HA 0.01 0.07 0.27 -0.75 4.34 3.93 1dl6A25 ALA 9 HB3 0.01 0.03 -0.10 -0.04 1.41 1.30 1dl6A25 LEU 10 H 0.01 0.01 -0.10 -0.55 8.37 7.73 1dl6A25 LEU 10 HA 0.01 0.11 0.39 -0.75 4.35 4.11 1dl6A25 LEU 10 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1dl6A25 LEU 10 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1dl6A25 LEU 10 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 1dl6A25 LEU 10 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1dl6A25 LEU 10 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1dl6A25 PRO 11 HA 0.01 0.05 0.43 -0.51 4.44 4.41 1dl6A25 PRO 11 HB2 0.01 0.05 0.18 -0.04 2.28 2.48 1dl6A25 PRO 11 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1dl6A25 PRO 11 HG2 0.01 0.10 0.05 -0.04 2.03 2.16 1dl6A25 PRO 11 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1dl6A25 PRO 11 HD2 0.01 -0.10 0.04 -0.04 3.68 3.58 1dl6A25 PRO 11 HD3 0.01 0.07 0.12 -0.04 3.65 3.81 1dl6A25 ARG 12 H 0.01 0.48 0.09 -0.55 8.46 8.49 1dl6A25 ARG 12 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1dl6A25 ARG 12 HB2 0.01 0.19 -0.20 -0.04 1.90 1.86 1dl6A25 ARG 12 HB3 0.02 0.02 0.11 -0.04 1.80 1.90 1dl6A25 ARG 12 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1dl6A25 ARG 12 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1dl6A25 ARG 12 HD2 0.01 0.07 -0.14 -0.04 3.22 3.12 1dl6A25 ARG 12 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1dl6A25 VAL 13 H 0.01 0.06 0.12 -0.55 8.24 7.89 1dl6A25 VAL 13 HA 0.01 0.15 0.67 -0.75 4.13 4.20 1dl6A25 VAL 13 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1dl6A25 VAL 13 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1dl6A25 VAL 13 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1dl6A25 THR 14 H 0.01 0.17 0.14 -0.55 8.28 8.06 1dl6A25 THR 14 HA 0.02 0.07 0.95 -0.75 4.39 4.69 1dl6A25 THR 14 HB 0.02 0.11 -0.01 -0.04 4.32 4.40 1dl6A25 THR 14 HG23 0.02 0.06 -0.22 -0.04 1.22 1.03 1dl6A25 CYS 15 H 0.04 0.25 0.15 -0.55 8.50 8.39 1dl6A25 CYS 15 HA 0.03 0.09 0.42 -0.75 4.58 4.37 1dl6A25 CYS 15 HB2 0.09 0.03 0.17 -0.04 2.97 3.23 1dl6A25 CYS 15 HB3 0.13 0.25 0.24 -0.04 2.97 3.54 1dl6A25 PRO 16 HA -0.01 0.14 0.35 -0.51 4.44 4.41 1dl6A25 PRO 16 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 1dl6A25 PRO 16 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1dl6A25 PRO 16 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 1dl6A25 PRO 16 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1dl6A25 PRO 16 HD2 0.01 0.00 0.23 -0.04 3.68 3.87 1dl6A25 PRO 16 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 1dl6A25 ASN 17 H -0.07 -0.03 -0.33 -0.55 8.53 7.55 1dl6A25 ASN 17 HA -0.11 0.26 0.87 -0.75 4.76 5.03 1dl6A25 ASN 17 HB2 -0.21 -0.07 0.01 -0.04 2.88 2.57 1dl6A25 ASN 17 HB3 -0.40 0.01 0.01 -0.04 2.79 2.37 1dl6A25 ASN 17 HD21 -0.07 -0.08 -0.16 -0.04 7.03 6.67 1dl6A25 ASN 17 HD22 -0.06 0.03 -0.07 -0.04 7.74 7.59 1dl6A25 HIS 18 H -0.02 -0.04 -0.35 -0.55 8.41 7.46 1dl6A25 HIS 18 HA -0.00 0.22 0.93 -0.75 4.63 5.03 1dl6A25 HIS 18 HB2 -0.00 -0.06 0.19 -0.04 3.26 3.34 1dl6A25 HIS 18 HB3 -0.00 -0.00 0.14 -0.04 3.20 3.29 1dl6A25 HIS 18 HD2 -0.01 -0.07 0.04 -0.04 6.97 6.88 1dl6A25 HIS 18 HE1 -0.01 0.09 -0.07 -0.04 7.75 7.72 1dl6A25 PRO 19 HA 0.03 0.13 0.32 -0.51 4.44 4.41 1dl6A25 PRO 19 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 1dl6A25 PRO 19 HB3 0.02 0.06 0.00 -0.04 2.02 2.05 1dl6A25 PRO 19 HG2 0.03 -0.02 0.02 -0.04 2.03 2.02 1dl6A25 PRO 19 HG3 0.02 0.07 -0.01 -0.04 2.03 2.06 1dl6A25 PRO 19 HD2 0.07 0.09 0.13 -0.04 3.68 3.93 1dl6A25 PRO 19 HD3 0.01 0.19 -0.31 -0.04 3.65 3.50 1dl6A25 ASP 20 H 0.06 0.04 -0.23 -0.55 8.40 7.73 1dl6A25 ASP 20 HA 0.02 0.13 0.48 -0.75 4.63 4.51 1dl6A25 ASP 20 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1dl6A25 ASP 20 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 1dl6A25 ALA 21 H 0.01 0.00 -0.05 -0.55 8.40 7.81 1dl6A25 ALA 21 HA -0.01 0.10 0.58 -0.75 4.34 4.25 1dl6A25 ALA 21 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 1dl6A25 ILE 22 H 0.01 0.17 0.22 -0.55 8.25 8.10 1dl6A25 ILE 22 HA 0.03 -0.00 0.61 -0.75 4.18 4.07 1dl6A25 ILE 22 HB 0.02 0.15 0.05 -0.04 1.89 2.06 1dl6A25 ILE 22 HG12 0.02 0.03 0.12 -0.04 1.49 1.62 1dl6A25 ILE 22 HG13 0.02 -0.09 -0.04 -0.04 1.21 1.06 1dl6A25 ILE 22 HG23 0.02 0.03 -0.00 -0.04 0.93 0.94 1dl6A25 ILE 22 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1dl6A25 LEU 23 H 0.03 0.14 0.13 -0.55 8.37 8.12 1dl6A25 LEU 23 HA 0.02 0.10 0.59 -0.75 4.35 4.30 1dl6A25 LEU 23 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.59 1dl6A25 LEU 23 HB3 0.02 0.06 -0.18 -0.04 1.64 1.51 1dl6A25 LEU 23 HG 0.02 -0.05 -0.53 -0.04 1.64 1.04 1dl6A25 LEU 23 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1dl6A25 LEU 23 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.59 1dl6A25 VAL 24 H 0.04 0.29 0.39 -0.55 8.24 8.41 1dl6A25 VAL 24 HA 0.06 0.03 0.34 -0.75 4.13 3.81 1dl6A25 VAL 24 HB 0.22 -0.06 -0.04 -0.04 2.12 2.20 1dl6A25 VAL 24 HG13 0.12 0.02 -0.06 -0.04 0.97 1.01 1dl6A25 VAL 24 HG23 0.13 0.02 0.08 -0.04 0.95 1.13 1dl6A25 GLU 25 H 0.05 0.16 0.09 -0.55 8.60 8.35 1dl6A25 GLU 25 HA 0.03 0.09 0.83 -0.75 4.29 4.48 1dl6A25 GLU 25 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 1dl6A25 GLU 25 HB3 0.02 0.02 0.19 -0.04 1.99 2.18 1dl6A25 GLU 25 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.21 1dl6A25 GLU 25 HG3 0.01 -0.02 0.02 -0.04 2.34 2.32 1dl6A25 ASP 26 H 0.02 0.15 -0.54 -0.55 8.40 7.48 1dl6A25 ASP 26 HA -0.03 -0.06 0.19 -0.75 4.63 3.98 1dl6A25 ASP 26 HB2 -0.01 0.22 -0.27 -0.04 2.71 2.61 1dl6A25 ASP 26 HB3 -0.12 -0.09 0.12 -0.04 2.70 2.57 1dl6A25 TYR 27 H 0.10 0.48 -0.17 -0.55 8.29 8.15 1dl6A25 TYR 27 HA 0.00 0.20 0.71 -0.75 4.56 4.72 1dl6A25 TYR 27 HB2 -0.01 -0.03 -0.07 -0.04 3.06 2.90 1dl6A25 TYR 27 HB3 -0.01 0.06 0.12 -0.04 2.98 3.11 1dl6A25 TYR 27 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 1dl6A25 TYR 27 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1dl6A25 ARG 28 H -0.03 0.24 -0.54 -0.55 8.46 7.58 1dl6A25 ARG 28 HA -0.01 -0.05 0.33 -0.75 4.34 3.86 1dl6A25 ARG 28 HB2 0.09 0.15 -0.40 -0.04 1.90 1.70 1dl6A25 ARG 28 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 1dl6A25 ARG 28 HG2 0.08 -0.03 0.02 -0.04 1.67 1.69 1dl6A25 ARG 28 HG3 0.02 0.02 -0.07 -0.04 1.67 1.61 1dl6A25 ARG 28 HD2 0.06 0.02 -0.03 -0.04 3.22 3.22 1dl6A25 ARG 28 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.19 1dl6A25 ALA 29 H -0.13 0.11 0.05 -0.55 8.40 7.89 1dl6A25 ALA 29 HA -0.10 -0.00 0.28 -0.75 4.34 3.76 1dl6A25 ALA 29 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1dl6A25 GLY 30 H -0.05 -0.20 -0.80 -0.55 8.43 6.83 1dl6A25 GLY 30 HA2 -0.02 0.19 0.68 -0.51 4.01 4.36 1dl6A25 GLY 30 HA3 0.02 0.15 0.10 -0.51 4.01 3.76 1dl6A25 ASP 31 H -0.07 -0.10 -0.09 -0.55 8.40 7.59 1dl6A25 ASP 31 HA -0.06 0.01 0.30 -0.75 4.63 4.12 1dl6A25 ASP 31 HB2 -0.02 0.19 -0.27 -0.04 2.71 2.57 1dl6A25 ASP 31 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1dl6A25 MET 32 H -0.01 0.38 0.25 -0.55 8.47 8.55 1dl6A25 MET 32 HA 0.03 0.11 0.78 -0.75 4.52 4.68 1dl6A25 MET 32 HB2 0.01 -0.10 0.23 -0.04 2.15 2.25 1dl6A25 MET 32 HB3 0.02 0.21 0.05 -0.04 2.03 2.27 1dl6A25 MET 32 HG2 0.01 -0.05 0.11 -0.04 2.63 2.67 1dl6A25 MET 32 HG3 -0.00 -0.06 0.17 -0.04 2.56 2.62 1dl6A25 MET 32 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1dl6A25 ILE 33 H 0.05 0.23 0.18 -0.55 8.25 8.16 1dl6A25 ILE 33 HA 0.00 0.32 0.99 -0.75 4.18 4.73 1dl6A25 ILE 33 HB -0.05 -0.05 0.00 -0.04 1.89 1.75 1dl6A25 ILE 33 HG12 -0.04 0.05 -0.09 -0.04 1.49 1.38 1dl6A25 ILE 33 HG13 0.08 -0.01 -0.02 -0.04 1.21 1.21 1dl6A25 ILE 33 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 1dl6A25 ILE 33 HD13 -0.06 -0.04 -0.19 -0.04 0.88 0.55 1dl6A25 CYS 34 H -0.01 0.26 0.22 -0.55 8.50 8.42 1dl6A25 CYS 34 HA -0.01 0.31 0.90 -0.75 4.58 5.03 1dl6A25 CYS 34 HB2 0.04 0.08 0.02 -0.04 2.97 3.07 1dl6A25 CYS 34 HB3 0.03 -0.28 0.20 -0.04 2.97 2.88 1dl6A25 PRO 35 HA -0.12 0.14 0.38 -0.51 4.44 4.33 1dl6A25 PRO 35 HB2 -0.08 0.03 0.05 -0.04 2.28 2.25 1dl6A25 PRO 35 HB3 -0.07 0.05 0.11 -0.04 2.02 2.06 1dl6A25 PRO 35 HG2 -0.07 -0.05 -0.01 -0.04 2.03 1.85 1dl6A25 PRO 35 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1dl6A25 PRO 35 HD2 -0.03 0.10 0.02 -0.04 3.68 3.73 1dl6A25 PRO 35 HD3 -0.02 0.18 0.27 -0.04 3.65 4.05 1dl6A25 GLU 36 H -0.16 -0.08 -0.57 -0.55 8.60 7.24 1dl6A25 GLU 36 HA -0.22 0.27 0.83 -0.75 4.29 4.41 1dl6A25 GLU 36 HB2 -1.17 -0.15 0.15 -0.04 2.09 0.89 1dl6A25 GLU 36 HB3 -1.32 0.08 0.02 -0.04 1.99 0.73 1dl6A25 GLU 36 HG2 -0.27 -0.01 -0.19 -0.04 2.34 1.83 1dl6A25 GLU 36 HG3 -0.47 -0.02 0.05 -0.04 2.34 1.87 1dl6A25 CYS 37 H -0.01 0.03 0.06 -0.55 8.50 8.03 1dl6A25 CYS 37 HA 0.12 0.15 0.42 -0.75 4.58 4.52 1dl6A25 CYS 37 HB2 0.08 0.07 -0.00 -0.04 2.97 3.08 1dl6A25 CYS 37 HB3 0.28 0.01 0.06 -0.04 2.97 3.27 1dl6A25 GLY 38 H -0.01 -0.08 -0.33 -0.55 8.43 7.46 1dl6A25 GLY 38 HA2 -0.04 0.26 0.36 -0.51 4.01 4.08 1dl6A25 GLY 38 HA3 -0.03 0.12 0.45 -0.51 4.01 4.03 1dl6A25 LEU 39 H 0.01 -0.14 0.13 -0.55 8.37 7.82 1dl6A25 LEU 39 HA -0.00 0.30 0.80 -0.75 4.35 4.69 1dl6A25 LEU 39 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1dl6A25 LEU 39 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1dl6A25 LEU 39 HG 0.01 -0.09 -0.17 -0.04 1.64 1.35 1dl6A25 LEU 39 HD13 0.01 0.01 -0.20 -0.04 0.93 0.70 1dl6A25 LEU 39 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1dl6A25 VAL 40 H -0.00 0.15 0.09 -0.55 8.24 7.92 1dl6A25 VAL 40 HA -0.00 0.41 0.88 -0.75 4.13 4.66 1dl6A25 VAL 40 HB -0.01 -0.10 0.08 -0.04 2.12 2.04 1dl6A25 VAL 40 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 1dl6A25 VAL 40 HG23 -0.01 0.08 -0.35 -0.04 0.95 0.62 1dl6A25 VAL 41 H 0.00 0.93 0.27 -0.55 8.24 8.89 1dl6A25 VAL 41 HA -0.00 0.07 0.90 -0.75 4.13 4.35 1dl6A25 VAL 41 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1dl6A25 VAL 41 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1dl6A25 VAL 41 HG23 0.00 0.02 -0.11 -0.04 0.95 0.83 1dl6A25 GLY 42 H -0.01 0.14 0.17 -0.55 8.43 8.18 1dl6A25 GLY 42 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1dl6A25 GLY 42 HA3 -0.01 0.17 0.69 -0.51 4.01 4.34 1dl6A25 ASP 43 H -0.01 0.04 -0.05 -0.55 8.40 7.83 1dl6A25 ASP 43 HA -0.03 0.19 0.62 -0.75 4.63 4.67 1dl6A25 ASP 43 HB2 -0.02 0.04 -0.06 -0.04 2.71 2.63 1dl6A25 ASP 43 HB3 -0.02 0.06 -0.18 -0.04 2.70 2.52 1dl6A25 ARG 44 H -0.01 -0.03 -0.04 -0.55 8.46 7.82 1dl6A25 ARG 44 HA -0.02 0.29 0.87 -0.75 4.34 4.73 1dl6A25 ARG 44 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 1dl6A25 ARG 44 HB3 -0.01 0.06 0.14 -0.04 1.80 1.94 1dl6A25 ARG 44 HG2 -0.02 -0.06 -0.32 -0.04 1.67 1.24 1dl6A25 ARG 44 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 1dl6A25 ARG 44 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1dl6A25 ARG 44 HD3 -0.02 0.04 0.01 -0.04 3.22 3.22 1dl6A25 VAL 45 H -0.02 0.23 -0.42 -0.55 8.24 7.48 1dl6A25 VAL 45 HA -0.01 0.02 0.39 -0.75 4.13 3.77 1dl6A25 VAL 45 HB -0.01 0.06 -0.02 -0.04 2.12 2.11 1dl6A25 VAL 45 HG13 -0.01 -0.04 -0.00 -0.04 0.97 0.88 1dl6A25 VAL 45 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 1dl6A25 ILE 46 H -0.01 0.10 0.11 -0.55 8.25 7.91 1dl6A25 ILE 46 HA -0.01 0.25 0.75 -0.75 4.18 4.41 1dl6A25 ILE 46 HB -0.01 -0.03 0.14 -0.04 1.89 1.96 1dl6A25 ILE 46 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.47 1dl6A25 ILE 46 HG13 -0.01 0.12 -0.12 -0.04 1.21 1.17 1dl6A25 ILE 46 HG23 -0.01 0.00 0.11 -0.04 0.93 0.99 1dl6A25 ILE 46 HD13 -0.01 0.02 0.07 -0.04 0.88 0.92 1dl6A25 ASP 47 H -0.01 0.07 -0.54 -0.55 8.40 7.38 1dl6A25 ASP 47 HA -0.00 0.21 0.85 -0.75 4.63 4.93 1dl6A25 ASP 47 HB2 -0.00 -0.08 -0.04 -0.04 2.71 2.55 1dl6A25 ASP 47 HB3 -0.00 0.04 -0.11 -0.04 2.70 2.58 1dl6A25 VAL 48 H -0.00 0.19 0.16 -0.55 8.24 8.03 1dl6A25 VAL 48 HA -0.01 0.18 0.89 -0.75 4.13 4.43 1dl6A25 VAL 48 HB -0.00 -0.01 0.05 -0.04 2.12 2.11 1dl6A25 VAL 48 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.90 1dl6A25 VAL 48 HG23 -0.01 0.04 -0.20 -0.04 0.95 0.74 1dl6A25 GLY 49 H -0.01 0.17 0.01 -0.55 8.43 8.04 1dl6A25 GLY 49 HA2 0.00 0.10 0.48 -0.51 4.01 4.08 1dl6A25 GLY 49 HA3 0.00 0.04 0.39 -0.51 4.01 3.93 1dl6A25 SER 50 H -0.00 0.31 0.15 -0.55 8.46 8.37 1dl6A25 SER 50 HA -0.04 0.20 0.77 -0.75 4.49 4.67 1dl6A25 SER 50 HB2 0.03 -0.31 0.12 -0.04 3.95 3.75 1dl6A25 SER 50 HB3 0.03 0.13 0.04 -0.04 3.93 4.09 1dl6A25 GLU 51 H -0.18 0.09 0.16 -0.55 8.60 8.12 1dl6A25 GLU 51 HA -0.17 0.25 0.75 -0.75 4.29 4.36 1dl6A25 GLU 51 HB2 -0.54 -0.04 0.12 -0.04 2.09 1.60 1dl6A25 GLU 51 HB3 -0.79 0.04 -0.04 -0.04 1.99 1.16 1dl6A25 GLU 51 HG2 -0.23 0.05 0.02 -0.04 2.34 2.14 1dl6A25 GLU 51 HG3 -0.20 -0.00 -0.09 -0.04 2.34 2.00 1dl6A25 TRP 52 H -0.13 -0.05 0.09 -0.55 7.97 7.33 1dl6A25 TRP 52 HA 0.03 0.18 0.64 -0.75 4.62 4.72 1dl6A25 TRP 52 HB2 0.01 -0.06 0.15 -0.04 3.23 3.29 1dl6A25 TRP 52 HB3 0.01 0.06 0.04 -0.04 3.23 3.31 1dl6A25 TRP 52 HD1 0.01 0.01 0.06 -0.04 7.22 7.25 1dl6A25 TRP 52 HE1 0.01 0.03 0.02 -0.04 10.20 10.21 1dl6A25 TRP 52 HE3 0.02 0.03 0.04 -0.04 7.59 7.64 1dl6A25 TRP 52 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.42 1dl6A25 TRP 52 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.11 1dl6A25 TRP 52 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1dl6A25 ARG 53 H 0.20 -0.02 -0.07 -0.55 8.46 8.02 1dl6A25 ARG 53 HA 0.13 0.14 0.50 -0.75 4.34 4.35 1dl6A25 ARG 53 HB2 0.08 -0.02 0.17 -0.04 1.90 2.08 1dl6A25 ARG 53 HB3 0.07 0.07 0.07 -0.04 1.80 1.97 1dl6A25 ARG 53 HG2 0.13 0.01 -0.03 -0.04 1.67 1.75 1dl6A25 ARG 53 HG3 0.13 -0.08 0.06 -0.04 1.67 1.75 1dl6A25 ARG 53 HD2 0.06 0.04 -0.00 -0.04 3.22 3.27 1dl6A25 ARG 53 HD3 0.07 0.01 0.01 -0.04 3.22 3.26 1dl6A25 THR 54 H 0.14 0.44 0.11 -0.55 8.28 8.42 1dl6A25 THR 54 HA 0.09 0.13 0.67 -0.75 4.39 4.52 1dl6A25 THR 54 HB 0.06 -0.04 -0.03 -0.04 4.32 4.27 1dl6A25 THR 54 HG23 0.02 -0.00 -0.38 -0.04 1.22 0.81 1dl6A25 PHE 55 H 0.22 0.26 0.24 -0.55 8.34 8.50 1dl6A25 PHE 55 HA 0.03 0.20 0.77 -0.75 4.62 4.86 1dl6A25 PHE 55 HB2 0.03 0.02 -0.18 -0.04 3.15 2.97 1dl6A25 PHE 55 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.99 1dl6A25 PHE 55 HD2 0.02 0.09 0.04 -0.04 7.28 7.39 1dl6A25 PHE 55 HE2 0.00 0.03 0.03 -0.04 7.38 7.40 1dl6A25 PHE 55 HZ -0.01 0.06 0.04 -0.04 7.32 7.37 1dl6A25 SER 56 H -0.94 0.22 0.08 -0.55 8.46 7.27 1dl6A25 SER 56 HA -0.06 0.15 1.01 -0.75 4.49 4.84 1dl6A25 SER 56 HB2 -0.25 0.00 0.06 -0.04 3.95 3.72 1dl6A25 SER 56 HB3 -0.19 0.04 0.11 -0.04 3.93 3.85 1dl6A25 ASN 57 H 0.03 0.17 0.07 -0.55 8.53 8.25 1dl6A25 ASN 57 HA -0.01 0.22 0.81 -0.75 4.76 5.03 1dl6A25 ASN 57 HB2 0.11 -0.01 0.02 -0.04 2.88 2.95 1dl6A25 ASN 57 HB3 0.08 0.09 -0.05 -0.04 2.79 2.86 1dl6A25 ASN 57 HD21 0.12 0.08 0.06 -0.04 7.03 7.25 1dl6A25 ASN 57 HD22 0.32 -0.06 -0.03 -0.04 7.74 7.93 1dl6A25 ASP 58 H 0.00 -0.02 0.03 -0.55 8.40 7.87 1dl6A25 ASP 58 HA -0.02 0.01 0.37 -0.75 4.63 4.23 1dl6A25 ASP 58 HB2 -0.03 0.06 -0.52 -0.04 2.71 2.18 1dl6A25 ASP 58 HB3 -0.02 0.02 0.17 -0.04 2.70 2.83 1dl6A25 LYS 59 H 0.00 0.64 0.31 -0.55 8.42 8.81 1dl6A25 LYS 59 HA 0.01 0.21 0.69 -0.75 4.32 4.48 1dl6A25 LYS 59 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 1dl6A25 LYS 59 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 1dl6A25 LYS 59 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1dl6A25 LYS 59 HG3 0.00 0.06 0.05 -0.04 1.46 1.53 1dl6A25 LYS 59 HD2 -0.01 -0.01 -0.18 -0.04 1.69 1.45 1dl6A25 LYS 59 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1dl6A25 LYS 59 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1dl6A25 LYS 59 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93