============================================================================= 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 1.845 -18.838 -4.685 -99.200 -91.000 TYR 26 0.840 6.310 -7.813 13.081 -99.200 -91.000 TRP 51 1.040 2.940 14.160 -20.734 -99.200 -91.000 TRP6 51 1.020 2.331 13.283 -18.630 -99.200 -91.000 PHE 54 1.000 9.089 4.387 -32.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl6A2 ALA 2 HA -0.00 -0.08 0.18 -0.75 4.34 3.68 1dl6A2 ALA 2 HB3 -0.00 -0.03 -0.01 -0.04 1.41 1.33 1dl6A2 SER 3 H -0.00 -0.14 0.12 -0.55 8.46 7.89 1dl6A2 SER 3 HA -0.00 0.29 0.94 -0.75 4.49 4.96 1dl6A2 SER 3 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.86 1dl6A2 SER 3 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 1dl6A2 THR 4 H -0.00 -0.16 0.17 -0.55 8.28 7.74 1dl6A2 THR 4 HA -0.00 0.26 0.87 -0.75 4.39 4.77 1dl6A2 THR 4 HB -0.00 0.15 -0.16 -0.04 4.32 4.27 1dl6A2 THR 4 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1dl6A2 SER 5 H -0.00 -0.18 0.07 -0.55 8.46 7.80 1dl6A2 SER 5 HA -0.00 -0.10 0.38 -0.75 4.49 4.01 1dl6A2 SER 5 HB2 -0.00 -0.02 -0.46 -0.04 3.95 3.43 1dl6A2 SER 5 HB3 -0.00 0.14 0.22 -0.04 3.93 4.25 1dl6A2 ARG 6 H -0.00 -0.01 0.05 -0.55 8.46 7.94 1dl6A2 ARG 6 HA -0.00 -0.09 0.39 -0.75 4.34 3.89 1dl6A2 ARG 6 HB2 -0.00 0.24 -0.32 -0.04 1.90 1.77 1dl6A2 ARG 6 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 1dl6A2 ARG 6 HG2 -0.00 -0.07 0.07 -0.04 1.67 1.62 1dl6A2 ARG 6 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1dl6A2 ARG 6 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1dl6A2 ARG 6 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1dl6A2 LEU 7 H -0.00 0.00 0.07 -0.55 8.37 7.90 1dl6A2 LEU 7 HA -0.00 0.15 0.37 -0.75 4.35 4.12 1dl6A2 LEU 7 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 1dl6A2 LEU 7 HB3 -0.00 0.24 -0.02 -0.04 1.64 1.83 1dl6A2 LEU 7 HG -0.00 -0.21 -0.39 -0.04 1.64 1.00 1dl6A2 LEU 7 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1dl6A2 LEU 7 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 1dl6A2 ASP 8 H -0.00 -0.03 0.13 -0.55 8.40 7.95 1dl6A2 ASP 8 HA 0.00 0.12 0.49 -0.75 4.63 4.48 1dl6A2 ASP 8 HB2 -0.00 0.18 0.03 -0.04 2.71 2.88 1dl6A2 ASP 8 HB3 0.00 0.12 0.08 -0.04 2.70 2.87 1dl6A2 ALA 9 H -0.00 -0.17 0.17 -0.55 8.40 7.85 1dl6A2 ALA 9 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 1dl6A2 ALA 9 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1dl6A2 LEU 10 H -0.00 0.04 0.18 -0.55 8.37 8.04 1dl6A2 LEU 10 HA -0.00 0.01 0.42 -0.75 4.35 4.03 1dl6A2 LEU 10 HB2 -0.00 -0.07 0.20 -0.04 1.64 1.73 1dl6A2 LEU 10 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 1dl6A2 LEU 10 HG -0.00 -0.02 0.06 -0.04 1.64 1.64 1dl6A2 LEU 10 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 1dl6A2 LEU 10 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1dl6A2 PRO 11 HA -0.00 -0.01 0.43 -0.51 4.44 4.34 1dl6A2 PRO 11 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 1dl6A2 PRO 11 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1dl6A2 PRO 11 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1dl6A2 PRO 11 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1dl6A2 PRO 11 HD2 -0.00 0.09 0.10 -0.04 3.68 3.83 1dl6A2 PRO 11 HD3 -0.00 -0.02 0.24 -0.04 3.65 3.82 1dl6A2 ARG 12 H 0.00 0.15 0.24 -0.55 8.46 8.30 1dl6A2 ARG 12 HA 0.00 0.23 0.76 -0.75 4.34 4.58 1dl6A2 ARG 12 HB2 0.00 0.12 -0.14 -0.04 1.90 1.84 1dl6A2 ARG 12 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.64 1dl6A2 ARG 12 HG2 0.00 -0.14 0.06 -0.04 1.67 1.56 1dl6A2 ARG 12 HG3 0.00 0.15 0.11 -0.04 1.67 1.89 1dl6A2 ARG 12 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 1dl6A2 ARG 12 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1dl6A2 VAL 13 H 0.00 0.18 0.09 -0.55 8.24 7.96 1dl6A2 VAL 13 HA 0.00 0.20 0.69 -0.75 4.13 4.27 1dl6A2 VAL 13 HB 0.00 -0.01 0.20 -0.04 2.12 2.27 1dl6A2 VAL 13 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 1dl6A2 VAL 13 HG23 0.00 0.02 -0.01 -0.04 0.95 0.93 1dl6A2 THR 14 H 0.01 0.40 -0.55 -0.55 8.28 7.59 1dl6A2 THR 14 HA 0.01 -0.01 0.74 -0.75 4.39 4.38 1dl6A2 THR 14 HB 0.02 0.12 -0.03 -0.04 4.32 4.39 1dl6A2 THR 14 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 1dl6A2 CYS 15 H 0.03 0.18 0.10 -0.55 8.50 8.26 1dl6A2 CYS 15 HA 0.02 0.11 0.43 -0.75 4.58 4.39 1dl6A2 CYS 15 HB2 0.09 0.09 0.20 -0.04 2.97 3.31 1dl6A2 CYS 15 HB3 0.11 0.17 0.20 -0.04 2.97 3.41 1dl6A2 PRO 16 HA -0.02 0.15 0.37 -0.51 4.44 4.44 1dl6A2 PRO 16 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.24 1dl6A2 PRO 16 HB3 -0.02 0.07 0.12 -0.04 2.02 2.16 1dl6A2 PRO 16 HG2 -0.04 -0.01 0.05 -0.04 2.03 1.99 1dl6A2 PRO 16 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1dl6A2 PRO 16 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.85 1dl6A2 PRO 16 HD3 -0.00 0.26 0.22 -0.04 3.65 4.09 1dl6A2 ASN 17 H -0.10 -0.03 -0.31 -0.55 8.53 7.55 1dl6A2 ASN 17 HA -0.12 0.26 0.86 -0.75 4.76 5.01 1dl6A2 ASN 17 HB2 -0.16 0.00 -0.06 -0.04 2.88 2.62 1dl6A2 ASN 17 HB3 -0.46 -0.04 -0.05 -0.04 2.79 2.19 1dl6A2 ASN 17 HD21 -0.58 -0.04 -0.09 -0.04 7.03 6.28 1dl6A2 ASN 17 HD22 -0.15 0.01 0.00 -0.04 7.74 7.56 1dl6A2 HIS 18 H -0.05 -0.05 -0.35 -0.55 8.41 7.41 1dl6A2 HIS 18 HA -0.00 0.26 0.88 -0.75 4.63 5.01 1dl6A2 HIS 18 HB2 -0.00 -0.06 0.15 -0.04 3.26 3.31 1dl6A2 HIS 18 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.15 1dl6A2 HIS 18 HD2 -0.00 0.10 -0.02 -0.04 6.97 6.99 1dl6A2 HIS 18 HE1 -0.00 0.06 -0.06 -0.04 7.75 7.70 1dl6A2 PRO 19 HA 0.03 0.15 0.35 -0.51 4.44 4.45 1dl6A2 PRO 19 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1dl6A2 PRO 19 HB3 0.01 0.06 0.02 -0.04 2.02 2.08 1dl6A2 PRO 19 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 1dl6A2 PRO 19 HG3 0.01 0.11 -0.09 -0.04 2.03 2.02 1dl6A2 PRO 19 HD2 0.06 0.05 0.10 -0.04 3.68 3.85 1dl6A2 PRO 19 HD3 0.02 0.29 -0.42 -0.04 3.65 3.49 1dl6A2 ASP 20 H 0.05 0.17 -0.17 -0.55 8.40 7.89 1dl6A2 ASP 20 HA 0.01 0.18 0.65 -0.75 4.63 4.71 1dl6A2 ASP 20 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 1dl6A2 ASP 20 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 1dl6A2 ALA 21 H 0.03 0.37 -0.93 -0.55 8.40 7.33 1dl6A2 ALA 21 HA -0.02 0.16 0.56 -0.75 4.34 4.29 1dl6A2 ALA 21 HB3 -0.03 -0.04 -0.04 -0.04 1.41 1.26 1dl6A2 ILE 22 H 0.00 0.14 0.03 -0.55 8.25 7.87 1dl6A2 ILE 22 HA 0.01 -0.06 0.54 -0.75 4.18 3.92 1dl6A2 ILE 22 HB 0.00 0.14 0.03 -0.04 1.89 2.03 1dl6A2 ILE 22 HG12 -0.00 -0.04 0.09 -0.04 1.49 1.49 1dl6A2 ILE 22 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.17 1dl6A2 ILE 22 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 1dl6A2 ILE 22 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1dl6A2 LEU 23 H 0.01 0.07 0.19 -0.55 8.37 8.10 1dl6A2 LEU 23 HA -0.00 0.15 0.23 -0.75 4.35 3.97 1dl6A2 LEU 23 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 1dl6A2 LEU 23 HB3 -0.00 -0.07 -0.10 -0.04 1.64 1.43 1dl6A2 LEU 23 HG 0.01 -0.05 -0.30 -0.04 1.64 1.27 1dl6A2 LEU 23 HD13 0.02 0.00 -0.07 -0.04 0.93 0.85 1dl6A2 LEU 23 HD23 0.01 0.01 -0.31 -0.04 0.89 0.56 1dl6A2 VAL 24 H -0.02 0.53 0.46 -0.55 8.24 8.66 1dl6A2 VAL 24 HA -0.02 0.07 0.58 -0.75 4.13 4.01 1dl6A2 VAL 24 HB -0.04 0.00 0.10 -0.04 2.12 2.13 1dl6A2 VAL 24 HG13 -0.04 0.05 0.12 -0.04 0.97 1.06 1dl6A2 VAL 24 HG23 -0.03 0.01 0.12 -0.04 0.95 1.02 1dl6A2 GLU 25 H -0.03 0.10 0.20 -0.55 8.60 8.32 1dl6A2 GLU 25 HA -0.02 0.19 0.67 -0.75 4.29 4.37 1dl6A2 GLU 25 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 1dl6A2 GLU 25 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1dl6A2 GLU 25 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1dl6A2 GLU 25 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 1dl6A2 ASP 26 H -0.03 0.16 0.17 -0.55 8.40 8.15 1dl6A2 ASP 26 HA -0.20 0.24 0.59 -0.75 4.63 4.51 1dl6A2 ASP 26 HB2 -0.06 -0.08 0.18 -0.04 2.71 2.71 1dl6A2 ASP 26 HB3 -0.04 0.20 0.05 -0.04 2.70 2.87 1dl6A2 TYR 27 H -0.19 0.15 0.14 -0.55 8.29 7.83 1dl6A2 TYR 27 HA 0.00 0.16 0.41 -0.75 4.56 4.37 1dl6A2 TYR 27 HB2 0.00 -0.11 0.17 -0.04 3.06 3.08 1dl6A2 TYR 27 HB3 0.00 0.08 0.05 -0.04 2.98 3.07 1dl6A2 TYR 27 HD2 0.00 -0.01 0.07 -0.04 7.15 7.16 1dl6A2 TYR 27 HE2 -0.00 0.02 0.01 -0.04 6.85 6.85 1dl6A2 ARG 28 H 0.16 0.04 -0.03 -0.55 8.46 8.08 1dl6A2 ARG 28 HA 0.06 0.28 0.70 -0.75 4.34 4.62 1dl6A2 ARG 28 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 1dl6A2 ARG 28 HB3 0.05 -0.06 0.06 -0.04 1.80 1.82 1dl6A2 ARG 28 HG2 0.03 0.05 0.12 -0.04 1.67 1.83 1dl6A2 ARG 28 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1dl6A2 ARG 28 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1dl6A2 ARG 28 HD3 0.03 -0.04 0.03 -0.04 3.22 3.19 1dl6A2 ALA 29 H 0.03 0.26 -0.95 -0.55 8.40 7.19 1dl6A2 ALA 29 HA -0.00 -0.08 0.24 -0.75 4.34 3.75 1dl6A2 ALA 29 HB3 0.01 0.07 -0.07 -0.04 1.41 1.37 1dl6A2 GLY 30 H 0.03 -0.11 -0.59 -0.55 8.43 7.21 1dl6A2 GLY 30 HA2 0.02 0.15 0.40 -0.51 4.01 4.07 1dl6A2 GLY 30 HA3 0.03 -0.02 0.23 -0.51 4.01 3.73 1dl6A2 ASP 31 H 0.01 0.01 -0.20 -0.55 8.40 7.68 1dl6A2 ASP 31 HA 0.01 0.07 0.58 -0.75 4.63 4.53 1dl6A2 ASP 31 HB2 0.01 0.03 -0.10 -0.04 2.71 2.61 1dl6A2 ASP 31 HB3 0.01 0.06 -0.15 -0.04 2.70 2.58 1dl6A2 MET 32 H 0.00 0.23 -0.20 -0.55 8.47 7.95 1dl6A2 MET 32 HA -0.01 0.33 0.77 -0.75 4.52 4.86 1dl6A2 MET 32 HB2 0.00 -0.09 -0.05 -0.04 2.15 1.97 1dl6A2 MET 32 HB3 -0.01 0.14 -0.18 -0.04 2.03 1.94 1dl6A2 MET 32 HG2 -0.00 -0.03 -0.19 -0.04 2.63 2.36 1dl6A2 MET 32 HG3 0.00 0.03 -0.00 -0.04 2.56 2.54 1dl6A2 MET 32 HE3 0.00 -0.03 -0.07 -0.04 2.10 1.96 1dl6A2 ILE 33 H -0.01 0.46 0.08 -0.55 8.25 8.22 1dl6A2 ILE 33 HA -0.00 0.48 0.80 -0.75 4.18 4.71 1dl6A2 ILE 33 HB -0.02 0.02 -0.34 -0.04 1.89 1.51 1dl6A2 ILE 33 HG12 -0.00 0.15 -0.15 -0.04 1.49 1.44 1dl6A2 ILE 33 HG13 -0.01 -0.03 -0.20 -0.04 1.21 0.92 1dl6A2 ILE 33 HG23 -0.04 0.03 -0.15 -0.04 0.93 0.73 1dl6A2 ILE 33 HD13 -0.02 -0.04 -0.43 -0.04 0.88 0.35 1dl6A2 CYS 34 H 0.01 0.23 0.24 -0.55 8.50 8.43 1dl6A2 CYS 34 HA -0.00 0.30 0.72 -0.75 4.58 4.84 1dl6A2 CYS 34 HB2 0.04 0.07 0.13 -0.04 2.97 3.18 1dl6A2 CYS 34 HB3 0.05 -0.22 0.27 -0.04 2.97 3.03 1dl6A2 PRO 35 HA -0.04 0.09 0.29 -0.51 4.44 4.26 1dl6A2 PRO 35 HB2 -0.05 0.05 -0.02 -0.04 2.28 2.21 1dl6A2 PRO 35 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1dl6A2 PRO 35 HG2 -0.05 -0.02 0.05 -0.04 2.03 1.96 1dl6A2 PRO 35 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1dl6A2 PRO 35 HD2 -0.02 0.16 0.12 -0.04 3.68 3.89 1dl6A2 PRO 35 HD3 -0.03 0.22 0.29 -0.04 3.65 4.09 1dl6A2 GLU 36 H -0.11 -0.04 -0.57 -0.55 8.60 7.34 1dl6A2 GLU 36 HA -0.20 0.18 0.53 -0.75 4.29 4.04 1dl6A2 GLU 36 HB2 -0.48 -0.03 0.10 -0.04 2.09 1.63 1dl6A2 GLU 36 HB3 -1.58 -0.01 0.05 -0.04 1.99 0.41 1dl6A2 GLU 36 HG2 -0.57 -0.03 -0.05 -0.04 2.34 1.65 1dl6A2 GLU 36 HG3 -0.43 0.04 -0.03 -0.04 2.34 1.89 1dl6A2 CYS 37 H -0.05 -0.01 0.04 -0.55 8.50 7.93 1dl6A2 CYS 37 HA 0.08 0.13 0.43 -0.75 4.58 4.47 1dl6A2 CYS 37 HB2 0.10 0.06 -0.06 -0.04 2.97 3.03 1dl6A2 CYS 37 HB3 0.32 -0.00 0.05 -0.04 2.97 3.30 1dl6A2 GLY 38 H 0.02 -0.03 -0.08 -0.55 8.43 7.80 1dl6A2 GLY 38 HA2 -0.00 0.14 0.26 -0.51 4.01 3.89 1dl6A2 GLY 38 HA3 0.00 0.16 0.60 -0.51 4.01 4.27 1dl6A2 LEU 39 H 0.02 -0.07 0.21 -0.55 8.37 7.99 1dl6A2 LEU 39 HA 0.01 0.28 0.91 -0.75 4.35 4.80 1dl6A2 LEU 39 HB2 0.02 0.06 0.06 -0.04 1.64 1.73 1dl6A2 LEU 39 HB3 0.03 -0.01 -0.15 -0.04 1.64 1.46 1dl6A2 LEU 39 HG 0.02 -0.10 -0.31 -0.04 1.64 1.20 1dl6A2 LEU 39 HD13 0.01 0.04 -0.24 -0.04 0.93 0.70 1dl6A2 LEU 39 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1dl6A2 VAL 40 H 0.01 0.19 0.13 -0.55 8.24 8.02 1dl6A2 VAL 40 HA 0.00 0.47 1.04 -0.75 4.13 4.89 1dl6A2 VAL 40 HB 0.01 0.01 -0.02 -0.04 2.12 2.07 1dl6A2 VAL 40 HG13 0.01 -0.01 0.11 -0.04 0.97 1.03 1dl6A2 VAL 40 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1dl6A2 VAL 41 H 0.00 0.42 -0.05 -0.55 8.24 8.06 1dl6A2 VAL 41 HA 0.01 0.20 0.93 -0.75 4.13 4.51 1dl6A2 VAL 41 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 1dl6A2 VAL 41 HG13 0.01 0.04 -0.09 -0.04 0.97 0.89 1dl6A2 VAL 41 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 1dl6A2 GLY 42 H 0.01 0.18 0.00 -0.55 8.43 8.07 1dl6A2 GLY 42 HA2 0.01 -0.05 0.53 -0.51 4.01 3.99 1dl6A2 GLY 42 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1dl6A2 ASP 43 H 0.01 0.25 0.19 -0.55 8.40 8.30 1dl6A2 ASP 43 HA 0.01 0.12 0.34 -0.75 4.63 4.34 1dl6A2 ASP 43 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 1dl6A2 ASP 43 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 1dl6A2 ARG 44 H 0.01 0.00 -0.32 -0.55 8.46 7.59 1dl6A2 ARG 44 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1dl6A2 ARG 44 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1dl6A2 ARG 44 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 1dl6A2 ARG 44 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 1dl6A2 ARG 44 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 1dl6A2 ARG 44 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1dl6A2 ARG 44 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1dl6A2 VAL 45 H 0.01 0.24 0.18 -0.55 8.24 8.12 1dl6A2 VAL 45 HA 0.01 0.12 0.63 -0.75 4.13 4.13 1dl6A2 VAL 45 HB 0.01 0.14 -0.25 -0.04 2.12 1.98 1dl6A2 VAL 45 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 1dl6A2 VAL 45 HG23 0.01 -0.02 0.05 -0.04 0.95 0.94 1dl6A2 ILE 46 H 0.01 0.15 -0.08 -0.55 8.25 7.78 1dl6A2 ILE 46 HA 0.01 0.16 0.60 -0.75 4.18 4.21 1dl6A2 ILE 46 HB 0.02 0.00 0.21 -0.04 1.89 2.08 1dl6A2 ILE 46 HG12 0.01 0.06 -0.02 -0.04 1.49 1.51 1dl6A2 ILE 46 HG13 0.01 -0.12 0.03 -0.04 1.21 1.08 1dl6A2 ILE 46 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 1dl6A2 ILE 46 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1dl6A2 ASP 47 H 0.01 0.51 -0.10 -0.55 8.40 8.27 1dl6A2 ASP 47 HA 0.02 0.17 0.82 -0.75 4.63 4.88 1dl6A2 ASP 47 HB2 0.01 0.05 0.06 -0.04 2.71 2.79 1dl6A2 ASP 47 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1dl6A2 VAL 48 H 0.03 0.31 -0.07 -0.55 8.24 7.96 1dl6A2 VAL 48 HA 0.02 0.13 0.95 -0.75 4.13 4.48 1dl6A2 VAL 48 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 1dl6A2 VAL 48 HG13 0.01 0.06 -0.04 -0.04 0.97 0.96 1dl6A2 VAL 48 HG23 0.02 -0.03 -0.30 -0.04 0.95 0.59 1dl6A2 GLY 49 H 0.01 0.10 0.12 -0.55 8.43 8.12 1dl6A2 GLY 49 HA2 0.04 0.03 0.44 -0.51 4.01 4.01 1dl6A2 GLY 49 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1dl6A2 SER 50 H 0.08 0.11 0.19 -0.55 8.46 8.28 1dl6A2 SER 50 HA 0.02 0.21 0.82 -0.75 4.49 4.79 1dl6A2 SER 50 HB2 0.36 -0.05 0.08 -0.04 3.95 4.30 1dl6A2 SER 50 HB3 0.54 -0.01 0.15 -0.04 3.93 4.57 1dl6A2 GLU 51 H -0.33 0.13 0.11 -0.55 8.60 7.95 1dl6A2 GLU 51 HA -0.07 0.26 0.76 -0.75 4.29 4.48 1dl6A2 GLU 51 HB2 -0.36 -0.01 0.02 -0.04 2.09 1.70 1dl6A2 GLU 51 HB3 -0.24 -0.03 0.18 -0.04 1.99 1.87 1dl6A2 GLU 51 HG2 -0.09 0.14 -0.06 -0.04 2.34 2.30 1dl6A2 GLU 51 HG3 -0.13 0.01 -0.15 -0.04 2.34 2.03 1dl6A2 TRP 52 H 0.21 0.09 -0.07 -0.55 7.97 7.66 1dl6A2 TRP 52 HA 0.01 0.08 0.77 -0.75 4.62 4.73 1dl6A2 TRP 52 HB2 0.01 -0.01 0.19 -0.04 3.23 3.38 1dl6A2 TRP 52 HB3 0.01 0.04 0.07 -0.04 3.23 3.31 1dl6A2 TRP 52 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1dl6A2 TRP 52 HE1 0.00 0.01 -0.01 -0.04 10.20 10.17 1dl6A2 TRP 52 HE3 0.01 -0.01 0.08 -0.04 7.59 7.62 1dl6A2 TRP 52 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1dl6A2 TRP 52 HZ3 0.00 0.05 0.03 -0.04 7.13 7.17 1dl6A2 TRP 52 HH2 0.00 0.03 0.00 -0.04 7.19 7.18 1dl6A2 ARG 53 H 0.10 0.15 0.09 -0.55 8.46 8.25 1dl6A2 ARG 53 HA 0.08 -0.10 0.40 -0.75 4.34 3.96 1dl6A2 ARG 53 HB2 0.12 -0.11 -0.13 -0.04 1.90 1.74 1dl6A2 ARG 53 HB3 0.13 0.25 0.13 -0.04 1.80 2.26 1dl6A2 ARG 53 HG2 0.08 -0.02 0.03 -0.04 1.67 1.72 1dl6A2 ARG 53 HG3 0.07 -0.09 0.01 -0.04 1.67 1.61 1dl6A2 ARG 53 HD2 0.10 0.21 -0.11 -0.04 3.22 3.37 1dl6A2 ARG 53 HD3 0.07 -0.09 -0.05 -0.04 3.22 3.11 1dl6A2 THR 54 H 0.08 -0.02 0.09 -0.55 8.28 7.87 1dl6A2 THR 54 HA 0.08 0.19 0.50 -0.75 4.39 4.41 1dl6A2 THR 54 HB 0.12 -0.09 0.17 -0.04 4.32 4.47 1dl6A2 THR 54 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 1dl6A2 PHE 55 H 0.13 0.03 0.13 -0.55 8.34 8.08 1dl6A2 PHE 55 HA 0.01 -0.01 0.32 -0.75 4.62 4.20 1dl6A2 PHE 55 HB2 0.02 -0.06 -0.43 -0.04 3.15 2.63 1dl6A2 PHE 55 HB3 0.02 0.05 0.11 -0.04 3.06 3.20 1dl6A2 PHE 55 HD2 0.01 -0.04 0.04 -0.04 7.28 7.24 1dl6A2 PHE 55 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 1dl6A2 PHE 55 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1dl6A2 SER 56 H 0.23 -0.03 0.07 -0.55 8.46 8.18 1dl6A2 SER 56 HA 0.10 -0.12 0.36 -0.75 4.49 4.07 1dl6A2 SER 56 HB2 0.08 -0.11 0.07 -0.04 3.95 3.94 1dl6A2 SER 56 HB3 0.14 -0.01 -0.22 -0.04 3.93 3.79 1dl6A2 ASN 57 H 0.02 0.01 0.08 -0.55 8.53 8.10 1dl6A2 ASN 57 HA 0.00 -0.11 0.37 -0.75 4.76 4.27 1dl6A2 ASN 57 HB2 0.02 0.24 -0.34 -0.04 2.88 2.76 1dl6A2 ASN 57 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1dl6A2 ASN 57 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1dl6A2 ASN 57 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1dl6A2 ASP 58 H -0.02 -0.09 0.05 -0.55 8.40 7.79 1dl6A2 ASP 58 HA -0.05 0.29 0.79 -0.75 4.63 4.90 1dl6A2 ASP 58 HB2 -0.12 0.01 -0.30 -0.04 2.71 2.26 1dl6A2 ASP 58 HB3 -0.06 -0.12 0.02 -0.04 2.70 2.50 1dl6A2 LYS 59 H -0.02 -0.01 0.07 -0.55 8.42 7.90 1dl6A2 LYS 59 HA -0.02 0.29 0.64 -0.75 4.32 4.48 1dl6A2 LYS 59 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1dl6A2 LYS 59 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1dl6A2 LYS 59 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.18 1dl6A2 LYS 59 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 1dl6A2 LYS 59 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1dl6A2 LYS 59 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 1dl6A2 LYS 59 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.93 1dl6A2 LYS 59 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96