============================================================================= 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 1.306 -19.071 -4.440 -99.200 -91.000 TYR 26 0.840 4.444 -11.924 8.041 -99.200 -91.000 TRP 51 1.040 22.238 4.564 -7.459 -99.200 -91.000 TRP6 51 1.020 22.392 6.828 -6.812 -99.200 -91.000 PHE 54 1.000 16.484 -3.543 -9.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl6A21 ALA 2 HA 0.00 -0.03 0.14 -0.75 4.34 3.70 1dl6A21 ALA 2 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1dl6A21 SER 3 H 0.00 0.14 0.05 -0.55 8.46 8.11 1dl6A21 SER 3 HA 0.00 0.07 0.64 -0.75 4.49 4.44 1dl6A21 SER 3 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1dl6A21 SER 3 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 1dl6A21 THR 4 H 0.00 0.17 0.17 -0.55 8.28 8.08 1dl6A21 THR 4 HA 0.00 0.18 0.76 -0.75 4.39 4.58 1dl6A21 THR 4 HB 0.00 0.01 0.01 -0.04 4.32 4.30 1dl6A21 THR 4 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1dl6A21 SER 5 H 0.00 0.16 0.05 -0.55 8.46 8.13 1dl6A21 SER 5 HA 0.00 0.14 0.63 -0.75 4.49 4.51 1dl6A21 SER 5 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 1dl6A21 SER 5 HB3 0.00 0.09 -0.01 -0.04 3.93 3.96 1dl6A21 ARG 6 H 0.00 0.08 -0.07 -0.55 8.46 7.92 1dl6A21 ARG 6 HA 0.00 0.02 0.30 -0.75 4.34 3.91 1dl6A21 ARG 6 HB2 0.00 -0.03 -0.33 -0.04 1.90 1.50 1dl6A21 ARG 6 HB3 0.00 0.15 0.05 -0.04 1.80 1.96 1dl6A21 ARG 6 HG2 0.00 0.08 0.09 -0.04 1.67 1.80 1dl6A21 ARG 6 HG3 0.00 -0.01 0.12 -0.04 1.67 1.74 1dl6A21 ARG 6 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1dl6A21 ARG 6 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1dl6A21 LEU 7 H 0.00 0.17 0.16 -0.55 8.37 8.16 1dl6A21 LEU 7 HA 0.00 0.19 0.93 -0.75 4.35 4.71 1dl6A21 LEU 7 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 1dl6A21 LEU 7 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 1dl6A21 LEU 7 HG 0.00 -0.04 0.18 -0.04 1.64 1.73 1dl6A21 LEU 7 HD13 0.00 0.00 -0.07 -0.04 0.93 0.83 1dl6A21 LEU 7 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1dl6A21 ASP 8 H 0.00 0.23 0.07 -0.55 8.40 8.16 1dl6A21 ASP 8 HA 0.00 0.16 0.90 -0.75 4.63 4.94 1dl6A21 ASP 8 HB2 0.00 0.02 0.07 -0.04 2.71 2.77 1dl6A21 ASP 8 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 1dl6A21 ALA 9 H 0.00 0.25 -0.08 -0.55 8.40 8.03 1dl6A21 ALA 9 HA 0.00 0.14 0.87 -0.75 4.34 4.59 1dl6A21 ALA 9 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 1dl6A21 LEU 10 H 0.00 0.16 0.02 -0.55 8.37 8.00 1dl6A21 LEU 10 HA 0.00 0.05 0.36 -0.75 4.35 4.02 1dl6A21 LEU 10 HB2 0.00 0.22 -0.07 -0.04 1.64 1.75 1dl6A21 LEU 10 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 1dl6A21 LEU 10 HG 0.00 -0.05 -0.04 -0.04 1.64 1.51 1dl6A21 LEU 10 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1dl6A21 LEU 10 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1dl6A21 PRO 11 HA 0.00 0.12 0.32 -0.51 4.44 4.38 1dl6A21 PRO 11 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 1dl6A21 PRO 11 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1dl6A21 PRO 11 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1dl6A21 PRO 11 HG3 0.00 0.02 -0.02 -0.04 2.03 2.00 1dl6A21 PRO 11 HD2 0.00 0.12 0.09 -0.04 3.68 3.85 1dl6A21 PRO 11 HD3 0.00 -0.00 0.11 -0.04 3.65 3.72 1dl6A21 ARG 12 H 0.00 0.86 0.19 -0.55 8.46 8.96 1dl6A21 ARG 12 HA 0.00 0.06 0.24 -0.75 4.34 3.88 1dl6A21 ARG 12 HB2 0.00 -0.00 -0.35 -0.04 1.90 1.51 1dl6A21 ARG 12 HB3 0.00 -0.00 0.19 -0.04 1.80 1.95 1dl6A21 ARG 12 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 1dl6A21 ARG 12 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 1dl6A21 ARG 12 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1dl6A21 ARG 12 HD3 0.00 0.03 0.05 -0.04 3.22 3.26 1dl6A21 VAL 13 H 0.00 -0.08 -0.78 -0.55 8.24 6.83 1dl6A21 VAL 13 HA 0.00 0.08 0.41 -0.75 4.13 3.87 1dl6A21 VAL 13 HB 0.00 0.00 -0.08 -0.04 2.12 2.01 1dl6A21 VAL 13 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1dl6A21 VAL 13 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.87 1dl6A21 THR 14 H 0.00 0.29 0.25 -0.55 8.28 8.27 1dl6A21 THR 14 HA 0.00 -0.10 0.53 -0.75 4.39 4.07 1dl6A21 THR 14 HB 0.01 0.13 -0.06 -0.04 4.32 4.36 1dl6A21 THR 14 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1dl6A21 CYS 15 H 0.02 0.23 0.22 -0.55 8.50 8.42 1dl6A21 CYS 15 HA 0.01 0.04 0.44 -0.75 4.58 4.32 1dl6A21 CYS 15 HB2 0.06 -0.05 0.19 -0.04 2.97 3.12 1dl6A21 CYS 15 HB3 0.11 0.39 0.29 -0.04 2.97 3.71 1dl6A21 PRO 16 HA -0.02 0.17 0.40 -0.51 4.44 4.49 1dl6A21 PRO 16 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.23 1dl6A21 PRO 16 HB3 -0.02 0.07 0.12 -0.04 2.02 2.16 1dl6A21 PRO 16 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.01 1dl6A21 PRO 16 HG3 -0.02 0.07 0.09 -0.04 2.03 2.12 1dl6A21 PRO 16 HD2 -0.01 -0.02 0.25 -0.04 3.68 3.86 1dl6A21 PRO 16 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1dl6A21 ASN 17 H -0.09 0.03 -0.16 -0.55 8.53 7.77 1dl6A21 ASN 17 HA -0.12 0.25 0.79 -0.75 4.76 4.92 1dl6A21 ASN 17 HB2 -0.29 -0.07 0.02 -0.04 2.88 2.51 1dl6A21 ASN 17 HB3 -0.33 0.03 0.09 -0.04 2.79 2.53 1dl6A21 ASN 17 HD21 -0.12 0.01 0.02 -0.04 7.03 6.89 1dl6A21 ASN 17 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.62 1dl6A21 HIS 18 H -0.02 0.06 -0.52 -0.55 8.41 7.38 1dl6A21 HIS 18 HA -0.01 0.22 0.88 -0.75 4.63 4.97 1dl6A21 HIS 18 HB2 -0.02 -0.03 0.17 -0.04 3.26 3.34 1dl6A21 HIS 18 HB3 -0.02 -0.16 0.15 -0.04 3.20 3.13 1dl6A21 HIS 18 HD2 -0.02 -0.12 0.00 -0.04 6.97 6.79 1dl6A21 HIS 18 HE1 -0.01 0.08 -0.08 -0.04 7.75 7.69 1dl6A21 PRO 19 HA 0.02 0.17 0.32 -0.51 4.44 4.45 1dl6A21 PRO 19 HB2 0.01 0.03 -0.07 -0.04 2.28 2.21 1dl6A21 PRO 19 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1dl6A21 PRO 19 HG2 0.03 -0.03 0.02 -0.04 2.03 2.01 1dl6A21 PRO 19 HG3 0.01 0.07 0.00 -0.04 2.03 2.07 1dl6A21 PRO 19 HD2 0.07 0.08 0.13 -0.04 3.68 3.92 1dl6A21 PRO 19 HD3 0.01 0.21 -0.20 -0.04 3.65 3.62 1dl6A21 ASP 20 H 0.05 0.02 -0.26 -0.55 8.40 7.67 1dl6A21 ASP 20 HA 0.01 0.18 0.60 -0.75 4.63 4.67 1dl6A21 ASP 20 HB2 -0.00 0.02 -0.02 -0.04 2.71 2.66 1dl6A21 ASP 20 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 1dl6A21 ALA 21 H 0.02 -0.04 -0.12 -0.55 8.40 7.71 1dl6A21 ALA 21 HA -0.04 0.10 0.56 -0.75 4.34 4.20 1dl6A21 ALA 21 HB3 -0.15 -0.02 0.08 -0.04 1.41 1.28 1dl6A21 ILE 22 H -0.02 0.19 0.21 -0.55 8.25 8.08 1dl6A21 ILE 22 HA 0.00 0.03 0.72 -0.75 4.18 4.17 1dl6A21 ILE 22 HB -0.01 0.07 -0.08 -0.04 1.89 1.84 1dl6A21 ILE 22 HG12 -0.01 0.06 0.15 -0.04 1.49 1.65 1dl6A21 ILE 22 HG13 -0.02 -0.09 0.11 -0.04 1.21 1.18 1dl6A21 ILE 22 HG23 0.00 0.05 -0.04 -0.04 0.93 0.90 1dl6A21 ILE 22 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1dl6A21 LEU 23 H -0.01 0.08 0.09 -0.55 8.37 7.99 1dl6A21 LEU 23 HA -0.05 -0.05 0.19 -0.75 4.35 3.70 1dl6A21 LEU 23 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 1dl6A21 LEU 23 HB3 -0.02 0.08 -0.08 -0.04 1.64 1.59 1dl6A21 LEU 23 HG -0.03 -0.09 -0.21 -0.04 1.64 1.28 1dl6A21 LEU 23 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1dl6A21 LEU 23 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.66 1dl6A21 VAL 24 H -0.09 0.36 0.44 -0.55 8.24 8.39 1dl6A21 VAL 24 HA -0.02 0.04 0.36 -0.75 4.13 3.76 1dl6A21 VAL 24 HB -0.21 -0.06 0.12 -0.04 2.12 1.92 1dl6A21 VAL 24 HG13 0.10 0.02 0.03 -0.04 0.97 1.08 1dl6A21 VAL 24 HG23 -0.10 0.03 0.22 -0.04 0.95 1.06 1dl6A21 GLU 25 H 0.03 0.20 0.18 -0.55 8.60 8.47 1dl6A21 GLU 25 HA 0.02 0.11 0.88 -0.75 4.29 4.55 1dl6A21 GLU 25 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 1dl6A21 GLU 25 HB3 0.02 0.00 -0.08 -0.04 1.99 1.90 1dl6A21 GLU 25 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.21 1dl6A21 GLU 25 HG3 0.01 0.13 -0.10 -0.04 2.34 2.34 1dl6A21 ASP 26 H 0.05 0.12 -0.05 -0.55 8.40 7.96 1dl6A21 ASP 26 HA 0.05 -0.34 0.43 -0.75 4.63 4.02 1dl6A21 ASP 26 HB2 0.04 0.27 0.14 -0.04 2.71 3.12 1dl6A21 ASP 26 HB3 0.03 -0.04 0.15 -0.04 2.70 2.79 1dl6A21 TYR 27 H 0.16 0.47 0.16 -0.55 8.29 8.53 1dl6A21 TYR 27 HA -0.00 0.22 0.65 -0.75 4.56 4.67 1dl6A21 TYR 27 HB2 -0.00 0.05 -0.13 -0.04 3.06 2.94 1dl6A21 TYR 27 HB3 -0.00 0.01 -0.15 -0.04 2.98 2.79 1dl6A21 TYR 27 HD2 -0.00 0.02 -0.13 -0.04 7.15 7.01 1dl6A21 TYR 27 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.77 1dl6A21 ARG 28 H 0.09 -0.05 -0.07 -0.55 8.46 7.88 1dl6A21 ARG 28 HA -0.02 0.10 0.50 -0.75 4.34 4.17 1dl6A21 ARG 28 HB2 0.06 -0.04 -0.14 -0.04 1.90 1.74 1dl6A21 ARG 28 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 1dl6A21 ARG 28 HG2 -0.10 0.21 -0.17 -0.04 1.67 1.57 1dl6A21 ARG 28 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1dl6A21 ARG 28 HD2 -0.03 -0.09 0.07 -0.04 3.22 3.13 1dl6A21 ARG 28 HD3 -0.09 0.13 0.17 -0.04 3.22 3.39 1dl6A21 ALA 29 H -0.00 0.21 0.03 -0.55 8.40 8.09 1dl6A21 ALA 29 HA 0.00 0.05 0.29 -0.75 4.34 3.93 1dl6A21 ALA 29 HB3 0.01 0.06 -0.05 -0.04 1.41 1.38 1dl6A21 GLY 30 H 0.02 -0.04 -0.32 -0.55 8.43 7.54 1dl6A21 GLY 30 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1dl6A21 GLY 30 HA3 0.02 0.18 0.54 -0.51 4.01 4.23 1dl6A21 ASP 31 H 0.06 -0.14 0.16 -0.55 8.40 7.93 1dl6A21 ASP 31 HA 0.03 0.19 0.77 -0.75 4.63 4.86 1dl6A21 ASP 31 HB2 0.04 0.10 0.00 -0.04 2.71 2.81 1dl6A21 ASP 31 HB3 0.03 0.18 -0.20 -0.04 2.70 2.68 1dl6A21 MET 32 H 0.01 0.45 0.24 -0.55 8.47 8.63 1dl6A21 MET 32 HA -0.00 0.23 0.87 -0.75 4.52 4.86 1dl6A21 MET 32 HB2 -0.01 -0.15 0.08 -0.04 2.15 2.03 1dl6A21 MET 32 HB3 -0.02 0.27 0.05 -0.04 2.03 2.29 1dl6A21 MET 32 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 1dl6A21 MET 32 HG3 0.01 -0.13 -0.05 -0.04 2.56 2.35 1dl6A21 MET 32 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.00 1dl6A21 ILE 33 H -0.10 0.50 0.08 -0.55 8.25 8.17 1dl6A21 ILE 33 HA -0.09 0.37 0.68 -0.75 4.18 4.38 1dl6A21 ILE 33 HB -0.13 0.08 -0.24 -0.04 1.89 1.56 1dl6A21 ILE 33 HG12 -0.26 -0.05 -0.28 -0.04 1.49 0.87 1dl6A21 ILE 33 HG13 -0.13 -0.16 -0.09 -0.04 1.21 0.79 1dl6A21 ILE 33 HG23 -0.78 -0.02 -0.16 -0.04 0.93 -0.08 1dl6A21 ILE 33 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.51 1dl6A21 CYS 34 H -0.07 0.29 0.16 -0.55 8.50 8.33 1dl6A21 CYS 34 HA -0.09 0.27 0.88 -0.75 4.58 4.88 1dl6A21 CYS 34 HB2 -0.01 0.07 0.01 -0.04 2.97 3.01 1dl6A21 CYS 34 HB3 0.01 -0.19 0.26 -0.04 2.97 3.01 1dl6A21 PRO 35 HA -0.10 0.10 0.23 -0.51 4.44 4.17 1dl6A21 PRO 35 HB2 -0.07 0.06 -0.07 -0.04 2.28 2.16 1dl6A21 PRO 35 HB3 -0.07 0.06 0.08 -0.04 2.02 2.04 1dl6A21 PRO 35 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 1dl6A21 PRO 35 HG3 -0.08 0.08 0.09 -0.04 2.03 2.09 1dl6A21 PRO 35 HD2 -0.11 0.12 0.35 -0.04 3.68 3.99 1dl6A21 PRO 35 HD3 -0.22 0.22 0.10 -0.04 3.65 3.71 1dl6A21 GLU 36 H -0.14 -0.06 -0.66 -0.55 8.60 7.19 1dl6A21 GLU 36 HA -0.19 0.13 0.40 -0.75 4.29 3.87 1dl6A21 GLU 36 HB2 -0.42 -0.04 0.06 -0.04 2.09 1.64 1dl6A21 GLU 36 HB3 -0.99 -0.15 0.10 -0.04 1.99 0.92 1dl6A21 GLU 36 HG2 -1.15 -0.06 0.01 -0.04 2.34 1.11 1dl6A21 GLU 36 HG3 -0.85 0.07 -0.08 -0.04 2.34 1.43 1dl6A21 CYS 37 H 0.04 -0.06 0.03 -0.55 8.50 7.96 1dl6A21 CYS 37 HA 0.14 0.17 0.59 -0.75 4.58 4.72 1dl6A21 CYS 37 HB2 0.07 0.06 -0.06 -0.04 2.97 3.00 1dl6A21 CYS 37 HB3 0.25 0.01 0.04 -0.04 2.97 3.23 1dl6A21 GLY 38 H 0.01 0.05 0.12 -0.55 8.43 8.06 1dl6A21 GLY 38 HA2 -0.04 0.03 0.15 -0.51 4.01 3.64 1dl6A21 GLY 38 HA3 -0.01 0.23 0.78 -0.51 4.01 4.50 1dl6A21 LEU 39 H -0.01 -0.11 0.20 -0.55 8.37 7.90 1dl6A21 LEU 39 HA -0.02 0.28 0.79 -0.75 4.35 4.65 1dl6A21 LEU 39 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 1dl6A21 LEU 39 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.59 1dl6A21 LEU 39 HG -0.02 -0.13 -0.24 -0.04 1.64 1.21 1dl6A21 LEU 39 HD13 -0.01 0.02 -0.23 -0.04 0.93 0.67 1dl6A21 LEU 39 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dl6A21 VAL 40 H -0.02 0.20 0.10 -0.55 8.24 7.98 1dl6A21 VAL 40 HA -0.02 0.41 0.99 -0.75 4.13 4.75 1dl6A21 VAL 40 HB -0.00 -0.04 0.10 -0.04 2.12 2.14 1dl6A21 VAL 40 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1dl6A21 VAL 40 HG23 -0.01 0.04 -0.35 -0.04 0.95 0.60 1dl6A21 VAL 41 H -0.01 0.33 0.03 -0.55 8.24 8.04 1dl6A21 VAL 41 HA -0.00 0.15 0.91 -0.75 4.13 4.44 1dl6A21 VAL 41 HB -0.00 -0.02 0.01 -0.04 2.12 2.06 1dl6A21 VAL 41 HG13 0.00 0.05 -0.06 -0.04 0.97 0.92 1dl6A21 VAL 41 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1dl6A21 GLY 42 H 0.01 0.15 0.13 -0.55 8.43 8.17 1dl6A21 GLY 42 HA2 0.01 0.08 0.55 -0.51 4.01 4.14 1dl6A21 GLY 42 HA3 0.01 0.04 0.26 -0.51 4.01 3.82 1dl6A21 ASP 43 H 0.01 0.22 0.23 -0.55 8.40 8.31 1dl6A21 ASP 43 HA 0.01 0.11 0.51 -0.75 4.63 4.51 1dl6A21 ASP 43 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1dl6A21 ASP 43 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1dl6A21 ARG 44 H 0.01 0.07 -0.11 -0.55 8.46 7.87 1dl6A21 ARG 44 HA 0.01 0.14 0.72 -0.75 4.34 4.46 1dl6A21 ARG 44 HB2 0.01 0.06 -0.03 -0.04 1.90 1.90 1dl6A21 ARG 44 HB3 0.01 0.07 -0.08 -0.04 1.80 1.76 1dl6A21 ARG 44 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.57 1dl6A21 ARG 44 HG3 0.01 -0.03 0.16 -0.04 1.67 1.76 1dl6A21 ARG 44 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1dl6A21 ARG 44 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1dl6A21 VAL 45 H 0.01 0.17 0.02 -0.55 8.24 7.89 1dl6A21 VAL 45 HA 0.02 0.01 0.41 -0.75 4.13 3.82 1dl6A21 VAL 45 HB 0.02 0.00 -0.05 -0.04 2.12 2.06 1dl6A21 VAL 45 HG13 0.02 0.02 0.00 -0.04 0.97 0.97 1dl6A21 VAL 45 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1dl6A21 ILE 46 H 0.01 0.13 0.12 -0.55 8.25 7.96 1dl6A21 ILE 46 HA 0.00 0.20 0.87 -0.75 4.18 4.50 1dl6A21 ILE 46 HB -0.01 -0.03 0.22 -0.04 1.89 2.03 1dl6A21 ILE 46 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 1dl6A21 ILE 46 HG13 0.00 0.10 -0.01 -0.04 1.21 1.26 1dl6A21 ILE 46 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 1dl6A21 ILE 46 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1dl6A21 ASP 47 H 0.01 0.23 -0.10 -0.55 8.40 7.99 1dl6A21 ASP 47 HA 0.02 0.02 0.41 -0.75 4.63 4.33 1dl6A21 ASP 47 HB2 0.02 -0.00 0.04 -0.04 2.71 2.73 1dl6A21 ASP 47 HB3 0.02 0.02 0.08 -0.04 2.70 2.77 1dl6A21 VAL 48 H 0.02 0.15 0.09 -0.55 8.24 7.95 1dl6A21 VAL 48 HA 0.03 0.03 0.52 -0.75 4.13 3.95 1dl6A21 VAL 48 HB -0.02 0.18 -0.15 -0.04 2.12 2.08 1dl6A21 VAL 48 HG13 -0.09 -0.00 0.05 -0.04 0.97 0.89 1dl6A21 VAL 48 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.82 1dl6A21 GLY 49 H 0.10 0.27 0.17 -0.55 8.43 8.43 1dl6A21 GLY 49 HA2 0.45 0.05 0.31 -0.51 4.01 4.31 1dl6A21 GLY 49 HA3 0.46 0.13 0.75 -0.51 4.01 4.85 1dl6A21 SER 50 H 0.37 -0.04 0.18 -0.55 8.46 8.42 1dl6A21 SER 50 HA 0.04 0.17 0.55 -0.75 4.49 4.50 1dl6A21 SER 50 HB2 -0.09 -0.03 -0.00 -0.04 3.95 3.79 1dl6A21 SER 50 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 1dl6A21 GLU 51 H -0.40 0.08 0.16 -0.55 8.60 7.90 1dl6A21 GLU 51 HA -0.19 0.27 0.89 -0.75 4.29 4.51 1dl6A21 GLU 51 HB2 -0.34 0.01 0.02 -0.04 2.09 1.74 1dl6A21 GLU 51 HB3 -0.72 0.02 0.11 -0.04 1.99 1.36 1dl6A21 GLU 51 HG2 -0.25 -0.02 0.22 -0.04 2.34 2.25 1dl6A21 GLU 51 HG3 -0.19 0.04 0.08 -0.04 2.34 2.22 1dl6A21 TRP 52 H 0.09 0.01 -0.23 -0.55 7.97 7.29 1dl6A21 TRP 52 HA -0.09 0.22 0.94 -0.75 4.62 4.94 1dl6A21 TRP 52 HB2 -0.07 -0.06 0.20 -0.04 3.23 3.26 1dl6A21 TRP 52 HB3 -0.11 0.10 0.07 -0.04 3.23 3.25 1dl6A21 TRP 52 HD1 -0.07 0.07 0.02 -0.04 7.22 7.20 1dl6A21 TRP 52 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.15 1dl6A21 TRP 52 HE3 -0.03 -0.25 0.23 -0.04 7.59 7.50 1dl6A21 TRP 52 HZ2 -0.02 0.03 -0.00 -0.04 7.44 7.41 1dl6A21 TRP 52 HZ3 -0.02 0.00 0.02 -0.04 7.13 7.10 1dl6A21 TRP 52 HH2 -0.01 0.04 -0.00 -0.04 7.19 7.17 1dl6A21 ARG 53 H -0.04 0.11 0.02 -0.55 8.46 8.00 1dl6A21 ARG 53 HA -0.09 0.22 0.84 -0.75 4.34 4.56 1dl6A21 ARG 53 HB2 -0.00 0.01 -0.07 -0.04 1.90 1.80 1dl6A21 ARG 53 HB3 -0.00 0.05 -0.11 -0.04 1.80 1.69 1dl6A21 ARG 53 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.41 1dl6A21 ARG 53 HG3 -0.04 -0.13 0.06 -0.04 1.67 1.51 1dl6A21 ARG 53 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1dl6A21 ARG 53 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1dl6A21 THR 54 H -0.06 -0.03 0.15 -0.55 8.28 7.79 1dl6A21 THR 54 HA 0.04 0.05 0.57 -0.75 4.39 4.29 1dl6A21 THR 54 HB 0.03 0.12 0.06 -0.04 4.32 4.49 1dl6A21 THR 54 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1dl6A21 PHE 55 H 0.27 0.07 0.19 -0.55 8.34 8.32 1dl6A21 PHE 55 HA 0.05 0.17 0.62 -0.75 4.62 4.71 1dl6A21 PHE 55 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 1dl6A21 PHE 55 HB3 0.02 -0.04 0.11 -0.04 3.06 3.12 1dl6A21 PHE 55 HD2 0.03 -0.03 0.06 -0.04 7.28 7.29 1dl6A21 PHE 55 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1dl6A21 PHE 55 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.27 1dl6A21 SER 56 H 0.24 0.23 0.14 -0.55 8.46 8.52 1dl6A21 SER 56 HA 0.09 0.13 0.78 -0.75 4.49 4.73 1dl6A21 SER 56 HB2 0.07 0.05 -0.20 -0.04 3.95 3.83 1dl6A21 SER 56 HB3 0.07 -0.00 0.04 -0.04 3.93 3.99 1dl6A21 ASN 57 H 0.05 0.19 0.02 -0.55 8.53 8.25 1dl6A21 ASN 57 HA 0.04 0.22 0.96 -0.75 4.76 5.23 1dl6A21 ASN 57 HB2 0.03 -0.01 -0.09 -0.04 2.88 2.76 1dl6A21 ASN 57 HB3 0.03 -0.02 0.17 -0.04 2.79 2.93 1dl6A21 ASN 57 HD21 0.01 -0.05 0.00 -0.04 7.03 6.96 1dl6A21 ASN 57 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 1dl6A21 ASP 58 H 0.03 0.21 0.01 -0.55 8.40 8.10 1dl6A21 ASP 58 HA 0.02 0.18 0.88 -0.75 4.63 4.96 1dl6A21 ASP 58 HB2 0.03 0.00 0.01 -0.04 2.71 2.70 1dl6A21 ASP 58 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1dl6A21 LYS 59 H 0.01 0.08 0.06 -0.55 8.42 8.02 1dl6A21 LYS 59 HA 0.01 0.21 0.46 -0.75 4.32 4.24 1dl6A21 LYS 59 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 1dl6A21 LYS 59 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1dl6A21 LYS 59 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1dl6A21 LYS 59 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1dl6A21 LYS 59 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 1dl6A21 LYS 59 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1dl6A21 LYS 59 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1dl6A21 LYS 59 HE3 0.01 0.04 -0.06 -0.04 2.99 2.93