============================================================================= 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 1.895 -18.633 -4.338 -99.200 -91.000 TYR 26 0.840 3.209 -6.402 13.827 -99.200 -91.000 TRP 51 1.040 -7.403 13.511 -9.849 -99.200 -91.000 TRP6 51 1.020 -5.907 12.465 -11.345 -99.200 -91.000 PHE 54 1.000 -10.526 14.018 -15.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl6A8 ALA 2 HA 0.03 0.00 0.21 -0.75 4.34 3.83 1dl6A8 ALA 2 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1dl6A8 SER 3 H 0.08 0.22 0.05 -0.55 8.46 8.27 1dl6A8 SER 3 HA 0.04 0.01 0.42 -0.75 4.49 4.21 1dl6A8 SER 3 HB2 0.11 0.02 0.19 -0.04 3.95 4.23 1dl6A8 SER 3 HB3 0.06 0.02 0.04 -0.04 3.93 4.01 1dl6A8 THR 4 H 0.02 0.18 0.20 -0.55 8.28 8.13 1dl6A8 THR 4 HA -0.00 0.17 0.78 -0.75 4.39 4.58 1dl6A8 THR 4 HB -0.01 0.06 -0.24 -0.04 4.32 4.09 1dl6A8 THR 4 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1dl6A8 SER 5 H 0.01 0.12 0.19 -0.55 8.46 8.23 1dl6A8 SER 5 HA 0.00 0.21 0.93 -0.75 4.49 4.88 1dl6A8 SER 5 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1dl6A8 SER 5 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1dl6A8 ARG 6 H 0.01 0.24 0.27 -0.55 8.46 8.43 1dl6A8 ARG 6 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1dl6A8 ARG 6 HB2 0.01 0.03 -0.28 -0.04 1.90 1.61 1dl6A8 ARG 6 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1dl6A8 ARG 6 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1dl6A8 ARG 6 HG3 0.01 -0.06 0.19 -0.04 1.67 1.77 1dl6A8 ARG 6 HD2 0.01 0.00 0.05 -0.04 3.22 3.24 1dl6A8 ARG 6 HD3 0.00 0.06 -0.01 -0.04 3.22 3.23 1dl6A8 LEU 7 H 0.01 0.10 0.10 -0.55 8.37 8.03 1dl6A8 LEU 7 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 1dl6A8 LEU 7 HB2 0.01 -0.08 -0.26 -0.04 1.64 1.26 1dl6A8 LEU 7 HB3 0.01 0.12 0.29 -0.04 1.64 2.02 1dl6A8 LEU 7 HG 0.01 -0.01 -0.00 -0.04 1.64 1.59 1dl6A8 LEU 7 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 1dl6A8 LEU 7 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1dl6A8 ASP 8 H 0.01 0.11 0.09 -0.55 8.40 8.06 1dl6A8 ASP 8 HA 0.02 0.23 0.81 -0.75 4.63 4.94 1dl6A8 ASP 8 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.60 1dl6A8 ASP 8 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 1dl6A8 ALA 9 H 0.02 0.13 0.11 -0.55 8.40 8.11 1dl6A8 ALA 9 HA 0.01 0.10 0.61 -0.75 4.34 4.30 1dl6A8 ALA 9 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1dl6A8 LEU 10 H 0.00 0.15 0.04 -0.55 8.37 8.01 1dl6A8 LEU 10 HA -0.01 0.16 0.71 -0.75 4.35 4.46 1dl6A8 LEU 10 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.58 1dl6A8 LEU 10 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 1dl6A8 LEU 10 HG 0.00 0.17 -0.48 -0.04 1.64 1.29 1dl6A8 LEU 10 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dl6A8 LEU 10 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1dl6A8 PRO 11 HA -0.00 -0.01 0.36 -0.51 4.44 4.27 1dl6A8 PRO 11 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1dl6A8 PRO 11 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 1dl6A8 PRO 11 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1dl6A8 PRO 11 HG3 -0.01 0.03 0.03 -0.04 2.03 2.05 1dl6A8 PRO 11 HD2 -0.01 0.13 0.14 -0.04 3.68 3.89 1dl6A8 PRO 11 HD3 -0.01 0.12 -0.03 -0.04 3.65 3.68 1dl6A8 ARG 12 H -0.00 0.10 0.13 -0.55 8.46 8.13 1dl6A8 ARG 12 HA -0.00 0.18 0.92 -0.75 4.34 4.69 1dl6A8 ARG 12 HB2 -0.00 0.10 0.03 -0.04 1.90 1.99 1dl6A8 ARG 12 HB3 -0.00 0.04 0.06 -0.04 1.80 1.85 1dl6A8 ARG 12 HG2 -0.00 -0.03 0.13 -0.04 1.67 1.73 1dl6A8 ARG 12 HG3 0.00 -0.03 0.17 -0.04 1.67 1.77 1dl6A8 ARG 12 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 1dl6A8 ARG 12 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1dl6A8 VAL 13 H -0.00 0.19 0.04 -0.55 8.24 7.91 1dl6A8 VAL 13 HA -0.00 -0.00 0.49 -0.75 4.13 3.85 1dl6A8 VAL 13 HB -0.00 0.00 -0.04 -0.04 2.12 2.04 1dl6A8 VAL 13 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1dl6A8 VAL 13 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1dl6A8 THR 14 H 0.00 0.04 0.17 -0.55 8.28 7.94 1dl6A8 THR 14 HA 0.01 -0.10 0.38 -0.75 4.39 3.93 1dl6A8 THR 14 HB 0.01 0.05 0.17 -0.04 4.32 4.51 1dl6A8 THR 14 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 1dl6A8 CYS 15 H 0.03 0.27 0.07 -0.55 8.50 8.33 1dl6A8 CYS 15 HA 0.02 0.22 0.77 -0.75 4.58 4.84 1dl6A8 CYS 15 HB2 0.09 0.03 0.11 -0.04 2.97 3.15 1dl6A8 CYS 15 HB3 0.11 0.13 0.12 -0.04 2.97 3.29 1dl6A8 PRO 16 HA -0.02 0.15 0.33 -0.51 4.44 4.39 1dl6A8 PRO 16 HB2 -0.04 0.00 -0.04 -0.04 2.28 2.17 1dl6A8 PRO 16 HB3 -0.02 0.06 0.08 -0.04 2.02 2.09 1dl6A8 PRO 16 HG2 -0.02 0.02 0.06 -0.04 2.03 2.06 1dl6A8 PRO 16 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 1dl6A8 PRO 16 HD2 -0.02 -0.00 0.19 -0.04 3.68 3.81 1dl6A8 PRO 16 HD3 0.00 0.29 0.24 -0.04 3.65 4.14 1dl6A8 ASN 17 H -0.11 -0.01 -0.27 -0.55 8.53 7.59 1dl6A8 ASN 17 HA -0.12 0.26 0.87 -0.75 4.76 5.02 1dl6A8 ASN 17 HB2 -0.28 -0.06 0.02 -0.04 2.88 2.52 1dl6A8 ASN 17 HB3 -0.45 0.01 0.02 -0.04 2.79 2.32 1dl6A8 ASN 17 HD21 -0.09 -0.06 -0.10 -0.04 7.03 6.73 1dl6A8 ASN 17 HD22 -0.06 0.03 -0.06 -0.04 7.74 7.60 1dl6A8 HIS 18 H -0.06 -0.05 -0.37 -0.55 8.41 7.39 1dl6A8 HIS 18 HA -0.00 0.22 0.88 -0.75 4.63 4.98 1dl6A8 HIS 18 HB2 -0.00 -0.02 0.18 -0.04 3.26 3.37 1dl6A8 HIS 18 HB3 -0.01 -0.01 0.15 -0.04 3.20 3.29 1dl6A8 HIS 18 HD2 -0.00 0.10 0.01 -0.04 6.97 7.03 1dl6A8 HIS 18 HE1 -0.00 0.07 -0.04 -0.04 7.75 7.73 1dl6A8 PRO 19 HA 0.02 0.12 0.33 -0.51 4.44 4.40 1dl6A8 PRO 19 HB2 0.02 -0.05 0.05 -0.04 2.28 2.26 1dl6A8 PRO 19 HB3 0.01 0.07 0.02 -0.04 2.02 2.07 1dl6A8 PRO 19 HG2 0.01 0.04 -0.00 -0.04 2.03 2.03 1dl6A8 PRO 19 HG3 0.00 0.14 -0.07 -0.04 2.03 2.06 1dl6A8 PRO 19 HD2 0.04 0.06 0.04 -0.04 3.68 3.78 1dl6A8 PRO 19 HD3 -0.00 0.14 -0.68 -0.04 3.65 3.07 1dl6A8 ASP 20 H 0.04 0.13 -0.07 -0.55 8.40 7.95 1dl6A8 ASP 20 HA 0.01 0.09 0.40 -0.75 4.63 4.38 1dl6A8 ASP 20 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1dl6A8 ASP 20 HB3 0.01 0.04 0.01 -0.04 2.70 2.71 1dl6A8 ALA 21 H 0.05 -0.03 -0.45 -0.55 8.40 7.42 1dl6A8 ALA 21 HA -0.01 0.16 0.62 -0.75 4.34 4.36 1dl6A8 ALA 21 HB3 -0.07 -0.04 0.09 -0.04 1.41 1.35 1dl6A8 ILE 22 H 0.00 0.37 0.03 -0.55 8.25 8.10 1dl6A8 ILE 22 HA 0.02 -0.09 0.54 -0.75 4.18 3.90 1dl6A8 ILE 22 HB -0.00 0.04 0.14 -0.04 1.89 2.02 1dl6A8 ILE 22 HG12 0.01 -0.09 0.09 -0.04 1.49 1.46 1dl6A8 ILE 22 HG13 0.01 0.20 0.01 -0.04 1.21 1.39 1dl6A8 ILE 22 HG23 0.00 -0.03 0.07 -0.04 0.93 0.93 1dl6A8 ILE 22 HD13 -0.00 -0.02 0.09 -0.04 0.88 0.90 1dl6A8 LEU 23 H 0.01 -0.02 0.11 -0.55 8.37 7.92 1dl6A8 LEU 23 HA -0.00 0.06 0.14 -0.75 4.35 3.79 1dl6A8 LEU 23 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 1dl6A8 LEU 23 HB3 -0.00 -0.04 -0.17 -0.04 1.64 1.39 1dl6A8 LEU 23 HG 0.01 -0.09 -0.43 -0.04 1.64 1.10 1dl6A8 LEU 23 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 1dl6A8 LEU 23 HD23 0.01 0.08 -0.20 -0.04 0.89 0.74 1dl6A8 VAL 24 H -0.01 0.33 0.27 -0.55 8.24 8.27 1dl6A8 VAL 24 HA -0.02 0.15 0.84 -0.75 4.13 4.34 1dl6A8 VAL 24 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1dl6A8 VAL 24 HG13 -0.05 0.04 0.10 -0.04 0.97 1.02 1dl6A8 VAL 24 HG23 -0.03 0.09 -0.18 -0.04 0.95 0.80 1dl6A8 GLU 25 H -0.04 0.16 0.13 -0.55 8.60 8.30 1dl6A8 GLU 25 HA -0.02 0.15 0.50 -0.75 4.29 4.16 1dl6A8 GLU 25 HB2 -0.03 -0.23 -0.05 -0.04 2.09 1.74 1dl6A8 GLU 25 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.98 1dl6A8 GLU 25 HG2 -0.04 0.06 0.05 -0.04 2.34 2.36 1dl6A8 GLU 25 HG3 -0.07 0.03 0.11 -0.04 2.34 2.37 1dl6A8 ASP 26 H -0.02 0.10 0.24 -0.55 8.40 8.17 1dl6A8 ASP 26 HA -0.09 0.21 0.62 -0.75 4.63 4.62 1dl6A8 ASP 26 HB2 0.02 -0.09 0.29 -0.04 2.71 2.89 1dl6A8 ASP 26 HB3 0.07 -0.02 0.03 -0.04 2.70 2.74 1dl6A8 TYR 27 H 0.05 -0.24 0.15 -0.55 8.29 7.70 1dl6A8 TYR 27 HA -0.00 0.17 0.36 -0.75 4.56 4.34 1dl6A8 TYR 27 HB2 0.00 -0.08 -0.32 -0.04 3.06 2.61 1dl6A8 TYR 27 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1dl6A8 TYR 27 HD2 -0.00 -0.08 0.04 -0.04 7.15 7.07 1dl6A8 TYR 27 HE2 -0.00 -0.03 0.04 -0.04 6.85 6.82 1dl6A8 ARG 28 H 0.10 0.01 0.19 -0.55 8.46 8.22 1dl6A8 ARG 28 HA 0.06 0.31 0.72 -0.75 4.34 4.69 1dl6A8 ARG 28 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 1dl6A8 ARG 28 HB3 0.04 -0.04 0.13 -0.04 1.80 1.88 1dl6A8 ARG 28 HG2 0.03 0.07 0.10 -0.04 1.67 1.83 1dl6A8 ARG 28 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 1dl6A8 ARG 28 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.12 1dl6A8 ARG 28 HD3 0.02 0.06 0.01 -0.04 3.22 3.26 1dl6A8 ALA 29 H 0.04 0.00 -0.55 -0.55 8.40 7.35 1dl6A8 ALA 29 HA 0.01 -0.00 0.21 -0.75 4.34 3.80 1dl6A8 ALA 29 HB3 0.01 0.06 -0.00 -0.04 1.41 1.45 1dl6A8 GLY 30 H 0.02 -0.33 -0.45 -0.55 8.43 7.12 1dl6A8 GLY 30 HA2 0.01 0.27 0.92 -0.51 4.01 4.70 1dl6A8 GLY 30 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 1dl6A8 ASP 31 H 0.02 -0.20 0.11 -0.55 8.40 7.78 1dl6A8 ASP 31 HA 0.01 0.40 0.49 -0.75 4.63 4.78 1dl6A8 ASP 31 HB2 0.03 -0.24 0.26 -0.04 2.71 2.71 1dl6A8 ASP 31 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 1dl6A8 MET 32 H 0.00 0.62 0.38 -0.55 8.47 8.93 1dl6A8 MET 32 HA -0.01 0.32 0.63 -0.75 4.52 4.70 1dl6A8 MET 32 HB2 0.00 -0.11 0.21 -0.04 2.15 2.21 1dl6A8 MET 32 HB3 0.00 -0.06 -0.06 -0.04 2.03 1.88 1dl6A8 MET 32 HG2 -0.00 -0.05 -0.22 -0.04 2.63 2.31 1dl6A8 MET 32 HG3 0.00 0.36 0.06 -0.04 2.56 2.94 1dl6A8 MET 32 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1dl6A8 ILE 33 H -0.01 0.80 0.39 -0.55 8.25 8.88 1dl6A8 ILE 33 HA 0.00 0.50 1.07 -0.75 4.18 4.99 1dl6A8 ILE 33 HB -0.01 -0.05 -0.11 -0.04 1.89 1.69 1dl6A8 ILE 33 HG12 0.00 0.29 -0.05 -0.04 1.49 1.69 1dl6A8 ILE 33 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.99 1dl6A8 ILE 33 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1dl6A8 ILE 33 HD13 -0.01 -0.05 -0.42 -0.04 0.88 0.35 1dl6A8 CYS 34 H 0.01 0.28 0.17 -0.55 8.50 8.41 1dl6A8 CYS 34 HA -0.01 0.28 0.67 -0.75 4.58 4.77 1dl6A8 CYS 34 HB2 0.04 0.08 0.06 -0.04 2.97 3.11 1dl6A8 CYS 34 HB3 0.04 -0.30 0.23 -0.04 2.97 2.90 1dl6A8 PRO 35 HA -0.04 0.10 0.29 -0.51 4.44 4.28 1dl6A8 PRO 35 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.18 1dl6A8 PRO 35 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1dl6A8 PRO 35 HG2 -0.07 -0.04 -0.04 -0.04 2.03 1.84 1dl6A8 PRO 35 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 1dl6A8 PRO 35 HD2 -0.03 0.12 0.00 -0.04 3.68 3.73 1dl6A8 PRO 35 HD3 -0.03 0.27 0.15 -0.04 3.65 4.00 1dl6A8 GLU 36 H -0.16 -0.05 -0.61 -0.55 8.60 7.24 1dl6A8 GLU 36 HA -0.22 0.23 0.70 -0.75 4.29 4.24 1dl6A8 GLU 36 HB2 -1.21 -0.14 0.14 -0.04 2.09 0.84 1dl6A8 GLU 36 HB3 -1.42 0.07 0.01 -0.04 1.99 0.61 1dl6A8 GLU 36 HG2 -0.28 -0.02 -0.09 -0.04 2.34 1.90 1dl6A8 GLU 36 HG3 -0.52 -0.03 0.02 -0.04 2.34 1.78 1dl6A8 CYS 37 H -0.06 0.03 0.05 -0.55 8.50 7.97 1dl6A8 CYS 37 HA 0.12 0.14 0.41 -0.75 4.58 4.49 1dl6A8 CYS 37 HB2 0.10 0.06 -0.01 -0.04 2.97 3.08 1dl6A8 CYS 37 HB3 0.30 0.00 0.06 -0.04 2.97 3.30 1dl6A8 GLY 38 H 0.01 0.00 -0.27 -0.55 8.43 7.63 1dl6A8 GLY 38 HA2 -0.00 0.21 0.28 -0.51 4.01 3.99 1dl6A8 GLY 38 HA3 0.00 0.12 0.48 -0.51 4.01 4.10 1dl6A8 LEU 39 H 0.03 -0.11 0.11 -0.55 8.37 7.86 1dl6A8 LEU 39 HA 0.02 0.26 0.70 -0.75 4.35 4.57 1dl6A8 LEU 39 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 1dl6A8 LEU 39 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.60 1dl6A8 LEU 39 HG 0.02 -0.13 -0.16 -0.04 1.64 1.34 1dl6A8 LEU 39 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 1dl6A8 LEU 39 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.89 1dl6A8 VAL 40 H 0.01 0.17 0.09 -0.55 8.24 7.97 1dl6A8 VAL 40 HA 0.01 0.41 0.83 -0.75 4.13 4.63 1dl6A8 VAL 40 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 1dl6A8 VAL 40 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.65 1dl6A8 VAL 40 HG23 0.01 0.01 -0.35 -0.04 0.95 0.58 1dl6A8 VAL 41 H 0.01 0.67 0.23 -0.55 8.24 8.60 1dl6A8 VAL 41 HA 0.01 0.10 0.88 -0.75 4.13 4.36 1dl6A8 VAL 41 HB 0.01 0.00 0.20 -0.04 2.12 2.28 1dl6A8 VAL 41 HG13 0.00 0.01 -0.01 -0.04 0.97 0.94 1dl6A8 VAL 41 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 1dl6A8 GLY 42 H 0.01 0.15 0.15 -0.55 8.43 8.20 1dl6A8 GLY 42 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 1dl6A8 GLY 42 HA3 0.01 0.14 0.43 -0.51 4.01 4.09 1dl6A8 ASP 43 H 0.01 0.11 -0.06 -0.55 8.40 7.92 1dl6A8 ASP 43 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 1dl6A8 ASP 43 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 1dl6A8 ASP 43 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1dl6A8 ARG 44 H 0.02 0.10 0.17 -0.55 8.46 8.19 1dl6A8 ARG 44 HA 0.02 -0.06 0.33 -0.75 4.34 3.87 1dl6A8 ARG 44 HB2 0.01 0.22 0.18 -0.04 1.90 2.26 1dl6A8 ARG 44 HB3 0.01 -0.01 0.12 -0.04 1.80 1.87 1dl6A8 ARG 44 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1dl6A8 ARG 44 HG3 0.01 -0.14 -0.27 -0.04 1.67 1.23 1dl6A8 ARG 44 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1dl6A8 ARG 44 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 1dl6A8 VAL 45 H 0.01 0.11 -0.16 -0.55 8.24 7.65 1dl6A8 VAL 45 HA 0.01 0.16 0.61 -0.75 4.13 4.15 1dl6A8 VAL 45 HB 0.01 -0.02 -0.02 -0.04 2.12 2.06 1dl6A8 VAL 45 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 1dl6A8 VAL 45 HG23 0.01 0.01 -0.62 -0.04 0.95 0.31 1dl6A8 ILE 46 H 0.01 0.17 -0.03 -0.55 8.25 7.86 1dl6A8 ILE 46 HA 0.01 0.10 0.59 -0.75 4.18 4.13 1dl6A8 ILE 46 HB 0.01 -0.05 0.06 -0.04 1.89 1.88 1dl6A8 ILE 46 HG12 0.01 0.00 -0.34 -0.04 1.49 1.12 1dl6A8 ILE 46 HG13 0.01 0.06 -0.05 -0.04 1.21 1.20 1dl6A8 ILE 46 HG23 0.01 0.00 0.09 -0.04 0.93 0.99 1dl6A8 ILE 46 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1dl6A8 ASP 47 H 0.01 0.25 0.20 -0.55 8.40 8.31 1dl6A8 ASP 47 HA 0.01 0.11 0.75 -0.75 4.63 4.75 1dl6A8 ASP 47 HB2 0.01 0.05 0.19 -0.04 2.71 2.91 1dl6A8 ASP 47 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 1dl6A8 VAL 48 H 0.01 0.24 0.04 -0.55 8.24 7.98 1dl6A8 VAL 48 HA 0.01 0.14 0.69 -0.75 4.13 4.22 1dl6A8 VAL 48 HB 0.01 0.04 -0.20 -0.04 2.12 1.93 1dl6A8 VAL 48 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1dl6A8 VAL 48 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1dl6A8 GLY 49 H 0.02 0.18 -0.05 -0.55 8.43 8.03 1dl6A8 GLY 49 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 1dl6A8 GLY 49 HA3 0.02 0.12 0.46 -0.51 4.01 4.10 1dl6A8 SER 50 H 0.03 0.27 0.20 -0.55 8.46 8.41 1dl6A8 SER 50 HA 0.05 0.17 0.63 -0.75 4.49 4.59 1dl6A8 SER 50 HB2 0.03 -0.02 -0.28 -0.04 3.95 3.63 1dl6A8 SER 50 HB3 0.06 -0.00 -0.08 -0.04 3.93 3.87 1dl6A8 GLU 51 H 0.11 0.20 0.02 -0.55 8.60 8.38 1dl6A8 GLU 51 HA 0.10 0.09 0.62 -0.75 4.29 4.34 1dl6A8 GLU 51 HB2 0.04 0.03 -0.00 -0.04 2.09 2.11 1dl6A8 GLU 51 HB3 0.04 0.10 -0.05 -0.04 1.99 2.05 1dl6A8 GLU 51 HG2 0.05 -0.06 -0.19 -0.04 2.34 2.09 1dl6A8 GLU 51 HG3 0.06 0.02 0.13 -0.04 2.34 2.50 1dl6A8 TRP 52 H 0.26 0.14 0.08 -0.55 7.97 7.90 1dl6A8 TRP 52 HA -0.00 0.12 0.78 -0.75 4.62 4.76 1dl6A8 TRP 52 HB2 0.02 -0.05 0.06 -0.04 3.23 3.23 1dl6A8 TRP 52 HB3 0.03 -0.02 0.11 -0.04 3.23 3.30 1dl6A8 TRP 52 HD1 0.08 -0.10 -0.07 -0.04 7.22 7.10 1dl6A8 TRP 52 HE1 0.29 -0.08 -0.02 -0.04 10.20 10.35 1dl6A8 TRP 52 HE3 -0.01 -0.01 0.08 -0.04 7.59 7.61 1dl6A8 TRP 52 HZ2 -0.10 -0.02 -0.02 -0.04 7.44 7.26 1dl6A8 TRP 52 HZ3 -0.03 0.02 0.05 -0.04 7.13 7.13 1dl6A8 TRP 52 HH2 -0.08 0.02 0.03 -0.04 7.19 7.11 1dl6A8 ARG 53 H -0.93 0.12 0.18 -0.55 8.46 7.28 1dl6A8 ARG 53 HA -0.28 0.08 0.55 -0.75 4.34 3.93 1dl6A8 ARG 53 HB2 -0.74 0.07 0.07 -0.04 1.90 1.26 1dl6A8 ARG 53 HB3 -0.35 -0.04 0.15 -0.04 1.80 1.52 1dl6A8 ARG 53 HG2 -0.22 -0.00 -0.05 -0.04 1.67 1.36 1dl6A8 ARG 53 HG3 -0.35 0.03 0.08 -0.04 1.67 1.39 1dl6A8 ARG 53 HD2 -0.19 0.02 0.02 -0.04 3.22 3.04 1dl6A8 ARG 53 HD3 -0.21 0.00 0.04 -0.04 3.22 3.01 1dl6A8 THR 54 H -0.23 0.07 0.14 -0.55 8.28 7.71 1dl6A8 THR 54 HA -0.05 0.12 0.55 -0.75 4.39 4.26 1dl6A8 THR 54 HB -0.07 0.04 0.01 -0.04 4.32 4.25 1dl6A8 THR 54 HG23 0.04 -0.04 0.08 -0.04 1.22 1.25 1dl6A8 PHE 55 H 0.20 0.04 0.17 -0.55 8.34 8.20 1dl6A8 PHE 55 HA -0.05 0.19 0.69 -0.75 4.62 4.70 1dl6A8 PHE 55 HB2 0.05 -0.09 0.16 -0.04 3.15 3.23 1dl6A8 PHE 55 HB3 0.03 0.12 -0.02 -0.04 3.06 3.15 1dl6A8 PHE 55 HD2 0.16 0.01 -0.01 -0.04 7.28 7.39 1dl6A8 PHE 55 HE2 0.31 -0.01 -0.01 -0.04 7.38 7.64 1dl6A8 PHE 55 HZ 0.21 -0.01 -0.01 -0.04 7.32 7.47 1dl6A8 SER 56 H 0.13 -0.07 0.06 -0.55 8.46 8.03 1dl6A8 SER 56 HA 0.05 -0.01 0.35 -0.75 4.49 4.11 1dl6A8 SER 56 HB2 -0.02 0.03 -0.55 -0.04 3.95 3.37 1dl6A8 SER 56 HB3 0.01 0.06 -0.00 -0.04 3.93 3.95 1dl6A8 ASN 57 H 0.03 0.14 0.08 -0.55 8.53 8.23 1dl6A8 ASN 57 HA 0.05 0.21 0.71 -0.75 4.76 4.98 1dl6A8 ASN 57 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 1dl6A8 ASN 57 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 1dl6A8 ASN 57 HD21 0.04 -0.10 -0.19 -0.04 7.03 6.74 1dl6A8 ASN 57 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1dl6A8 ASP 58 H 0.02 0.21 -0.65 -0.55 8.40 7.44 1dl6A8 ASP 58 HA 0.01 -0.00 0.44 -0.75 4.63 4.33 1dl6A8 ASP 58 HB2 0.00 -0.14 -0.24 -0.04 2.71 2.29 1dl6A8 ASP 58 HB3 -0.00 0.09 -0.02 -0.04 2.70 2.73 1dl6A8 LYS 59 H 0.01 0.08 -0.00 -0.55 8.42 7.95 1dl6A8 LYS 59 HA -0.03 0.22 0.43 -0.75 4.32 4.19 1dl6A8 LYS 59 HB2 -0.00 0.02 0.06 -0.04 1.87 1.90 1dl6A8 LYS 59 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 1dl6A8 LYS 59 HG2 -0.03 0.00 0.04 -0.04 1.46 1.44 1dl6A8 LYS 59 HG3 -0.04 -0.00 0.06 -0.04 1.46 1.44 1dl6A8 LYS 59 HD2 -0.10 0.01 0.04 -0.04 1.69 1.59 1dl6A8 LYS 59 HD3 -0.06 0.05 -0.00 -0.04 1.68 1.63 1dl6A8 LYS 59 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.92 1dl6A8 LYS 59 HE3 -0.15 0.03 0.03 -0.04 2.99 2.86