============================================================================= 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 1.643 -18.937 -4.589 -99.200 -91.000 TYR 26 0.840 1.272 -4.331 15.384 -99.200 -91.000 TRP 51 1.040 15.583 -14.724 13.721 -99.200 -91.000 TRP6 51 1.020 13.877 -15.215 15.275 -99.200 -91.000 PHE 54 1.000 19.847 -18.585 9.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dl6A19 ALA 2 HA 0.05 -0.10 0.23 -0.75 4.34 3.77 1dl6A19 ALA 2 HB3 0.11 0.00 0.01 -0.04 1.41 1.49 1dl6A19 SER 3 H 0.00 0.10 0.09 -0.55 8.46 8.10 1dl6A19 SER 3 HA -0.02 0.00 0.28 -0.75 4.49 4.00 1dl6A19 SER 3 HB2 0.05 0.21 0.11 -0.04 3.95 4.28 1dl6A19 SER 3 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 1dl6A19 THR 4 H -0.13 0.01 -0.27 -0.55 8.28 7.34 1dl6A19 THR 4 HA -0.47 0.09 0.50 -0.75 4.39 3.76 1dl6A19 THR 4 HB -0.17 -0.03 0.06 -0.04 4.32 4.14 1dl6A19 THR 4 HG23 -0.37 0.01 -0.07 -0.04 1.22 0.74 1dl6A19 SER 5 H -0.17 0.20 0.26 -0.55 8.46 8.20 1dl6A19 SER 5 HA -0.07 0.18 0.84 -0.75 4.49 4.69 1dl6A19 SER 5 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.87 1dl6A19 SER 5 HB3 -0.04 -0.07 0.09 -0.04 3.93 3.87 1dl6A19 ARG 6 H -0.03 0.17 0.12 -0.55 8.46 8.16 1dl6A19 ARG 6 HA -0.03 0.20 1.00 -0.75 4.34 4.77 1dl6A19 ARG 6 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.92 1dl6A19 ARG 6 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1dl6A19 ARG 6 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 1dl6A19 ARG 6 HG3 -0.03 0.10 0.00 -0.04 1.67 1.71 1dl6A19 ARG 6 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.13 1dl6A19 ARG 6 HD3 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1dl6A19 LEU 7 H -0.01 0.19 0.14 -0.55 8.37 8.15 1dl6A19 LEU 7 HA -0.01 0.20 0.97 -0.75 4.35 4.76 1dl6A19 LEU 7 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 1dl6A19 LEU 7 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.60 1dl6A19 LEU 7 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 1dl6A19 LEU 7 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1dl6A19 LEU 7 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1dl6A19 ASP 8 H 0.00 0.09 0.21 -0.55 8.40 8.15 1dl6A19 ASP 8 HA 0.00 0.20 0.90 -0.75 4.63 4.98 1dl6A19 ASP 8 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1dl6A19 ASP 8 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 1dl6A19 ALA 9 H 0.00 0.07 0.08 -0.55 8.40 8.01 1dl6A19 ALA 9 HA 0.00 -0.06 0.39 -0.75 4.34 3.92 1dl6A19 ALA 9 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1dl6A19 LEU 10 H 0.00 0.08 0.06 -0.55 8.37 7.96 1dl6A19 LEU 10 HA -0.00 0.26 0.72 -0.75 4.35 4.58 1dl6A19 LEU 10 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 1dl6A19 LEU 10 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 1dl6A19 LEU 10 HG -0.00 0.09 -0.09 -0.04 1.64 1.60 1dl6A19 LEU 10 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 1dl6A19 LEU 10 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1dl6A19 PRO 11 HA 0.00 0.02 0.28 -0.51 4.44 4.23 1dl6A19 PRO 11 HB2 -0.00 -0.00 0.16 -0.04 2.28 2.39 1dl6A19 PRO 11 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 1dl6A19 PRO 11 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1dl6A19 PRO 11 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 1dl6A19 PRO 11 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1dl6A19 PRO 11 HD3 -0.00 0.52 0.27 -0.04 3.65 4.39 1dl6A19 ARG 12 H 0.00 0.19 0.26 -0.55 8.46 8.36 1dl6A19 ARG 12 HA 0.00 0.11 0.57 -0.75 4.34 4.26 1dl6A19 ARG 12 HB2 0.00 0.02 0.23 -0.04 1.90 2.11 1dl6A19 ARG 12 HB3 0.00 -0.04 0.22 -0.04 1.80 1.95 1dl6A19 ARG 12 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1dl6A19 ARG 12 HG3 0.00 0.02 0.01 -0.04 1.67 1.65 1dl6A19 ARG 12 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1dl6A19 ARG 12 HD3 0.00 0.31 0.02 -0.04 3.22 3.51 1dl6A19 VAL 13 H 0.00 0.55 0.11 -0.55 8.24 8.36 1dl6A19 VAL 13 HA 0.00 0.12 0.71 -0.75 4.13 4.21 1dl6A19 VAL 13 HB 0.00 0.07 -0.12 -0.04 2.12 2.03 1dl6A19 VAL 13 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 1dl6A19 VAL 13 HG23 0.00 -0.02 -0.41 -0.04 0.95 0.49 1dl6A19 THR 14 H 0.01 0.24 0.18 -0.55 8.28 8.16 1dl6A19 THR 14 HA 0.01 0.11 0.69 -0.75 4.39 4.45 1dl6A19 THR 14 HB 0.01 0.06 -0.03 -0.04 4.32 4.32 1dl6A19 THR 14 HG23 0.01 0.12 -0.02 -0.04 1.22 1.28 1dl6A19 CYS 15 H 0.03 0.42 0.09 -0.55 8.50 8.49 1dl6A19 CYS 15 HA 0.02 0.21 0.90 -0.75 4.58 4.96 1dl6A19 CYS 15 HB2 0.08 -0.02 0.03 -0.04 2.97 3.01 1dl6A19 CYS 15 HB3 0.12 0.39 0.19 -0.04 2.97 3.63 1dl6A19 PRO 16 HA -0.02 0.13 0.35 -0.51 4.44 4.40 1dl6A19 PRO 16 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.24 1dl6A19 PRO 16 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1dl6A19 PRO 16 HG2 -0.04 -0.05 0.11 -0.04 2.03 2.02 1dl6A19 PRO 16 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1dl6A19 PRO 16 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1dl6A19 PRO 16 HD3 -0.00 0.24 0.18 -0.04 3.65 4.03 1dl6A19 ASN 17 H -0.10 0.09 -0.10 -0.55 8.53 7.87 1dl6A19 ASN 17 HA -0.15 0.21 0.68 -0.75 4.76 4.75 1dl6A19 ASN 17 HB2 -0.23 -0.05 0.07 -0.04 2.88 2.63 1dl6A19 ASN 17 HB3 -0.57 0.01 0.03 -0.04 2.79 2.22 1dl6A19 ASN 17 HD21 -0.10 -0.02 0.00 -0.04 7.03 6.87 1dl6A19 ASN 17 HD22 -0.07 0.02 -0.00 -0.04 7.74 7.65 1dl6A19 HIS 18 H -0.05 0.04 -0.72 -0.55 8.41 7.13 1dl6A19 HIS 18 HA -0.01 0.20 0.79 -0.75 4.63 4.85 1dl6A19 HIS 18 HB2 -0.01 -0.01 0.15 -0.04 3.26 3.35 1dl6A19 HIS 18 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.24 1dl6A19 HIS 18 HD2 -0.01 -0.06 -0.01 -0.04 6.97 6.84 1dl6A19 HIS 18 HE1 -0.01 0.08 -0.06 -0.04 7.75 7.71 1dl6A19 PRO 19 HA 0.02 0.10 0.39 -0.51 4.44 4.44 1dl6A19 PRO 19 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1dl6A19 PRO 19 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1dl6A19 PRO 19 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1dl6A19 PRO 19 HG3 0.00 0.07 0.01 -0.04 2.03 2.08 1dl6A19 PRO 19 HD2 0.04 0.12 -0.01 -0.04 3.68 3.78 1dl6A19 PRO 19 HD3 -0.01 0.25 -0.20 -0.04 3.65 3.66 1dl6A19 ASP 20 H 0.05 0.03 -0.33 -0.55 8.40 7.60 1dl6A19 ASP 20 HA 0.01 0.16 0.57 -0.75 4.63 4.62 1dl6A19 ASP 20 HB2 0.01 0.03 -0.01 -0.04 2.71 2.69 1dl6A19 ASP 20 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1dl6A19 ALA 21 H 0.05 -0.03 -0.18 -0.55 8.40 7.69 1dl6A19 ALA 21 HA -0.02 0.13 0.71 -0.75 4.34 4.41 1dl6A19 ALA 21 HB3 -0.07 -0.03 0.08 -0.04 1.41 1.35 1dl6A19 ILE 22 H -0.01 0.19 0.18 -0.55 8.25 8.06 1dl6A19 ILE 22 HA 0.01 0.02 0.57 -0.75 4.18 4.03 1dl6A19 ILE 22 HB -0.00 0.11 -0.05 -0.04 1.89 1.90 1dl6A19 ILE 22 HG12 -0.01 0.04 0.12 -0.04 1.49 1.60 1dl6A19 ILE 22 HG13 -0.01 -0.12 0.15 -0.04 1.21 1.19 1dl6A19 ILE 22 HG23 0.00 0.03 0.08 -0.04 0.93 0.99 1dl6A19 ILE 22 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1dl6A19 LEU 23 H 0.01 0.10 -0.13 -0.55 8.37 7.80 1dl6A19 LEU 23 HA -0.00 0.02 0.21 -0.75 4.35 3.82 1dl6A19 LEU 23 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 1dl6A19 LEU 23 HB3 0.00 0.05 -0.09 -0.04 1.64 1.56 1dl6A19 LEU 23 HG 0.01 -0.07 -0.35 -0.04 1.64 1.18 1dl6A19 LEU 23 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 1dl6A19 LEU 23 HD23 0.01 0.00 -0.23 -0.04 0.89 0.63 1dl6A19 VAL 24 H -0.02 0.34 0.44 -0.55 8.24 8.45 1dl6A19 VAL 24 HA -0.02 0.02 0.36 -0.75 4.13 3.75 1dl6A19 VAL 24 HB -0.02 -0.02 0.10 -0.04 2.12 2.13 1dl6A19 VAL 24 HG13 -0.03 0.06 0.10 -0.04 0.97 1.06 1dl6A19 VAL 24 HG23 -0.03 0.01 0.17 -0.04 0.95 1.06 1dl6A19 GLU 25 H -0.02 0.12 0.21 -0.55 8.60 8.36 1dl6A19 GLU 25 HA -0.00 0.26 1.05 -0.75 4.29 4.85 1dl6A19 GLU 25 HB2 0.01 -0.11 0.14 -0.04 2.09 2.08 1dl6A19 GLU 25 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 1dl6A19 GLU 25 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.30 1dl6A19 GLU 25 HG3 -0.01 0.17 -0.15 -0.04 2.34 2.31 1dl6A19 ASP 26 H 0.01 0.21 0.20 -0.55 8.40 8.28 1dl6A19 ASP 26 HA 0.01 0.22 0.59 -0.75 4.63 4.70 1dl6A19 ASP 26 HB2 0.03 0.14 0.14 -0.04 2.71 2.98 1dl6A19 ASP 26 HB3 0.06 -0.27 0.12 -0.04 2.70 2.57 1dl6A19 TYR 27 H 0.14 0.14 0.15 -0.55 8.29 8.17 1dl6A19 TYR 27 HA 0.00 0.18 0.46 -0.75 4.56 4.45 1dl6A19 TYR 27 HB2 0.01 0.02 0.18 -0.04 3.06 3.22 1dl6A19 TYR 27 HB3 0.01 -0.04 0.10 -0.04 2.98 3.00 1dl6A19 TYR 27 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.10 1dl6A19 TYR 27 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 1dl6A19 ARG 28 H 0.14 0.04 0.00 -0.55 8.46 8.09 1dl6A19 ARG 28 HA 0.09 0.27 0.72 -0.75 4.34 4.67 1dl6A19 ARG 28 HB2 0.03 -0.02 0.06 -0.04 1.90 1.94 1dl6A19 ARG 28 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 1dl6A19 ARG 28 HG2 0.03 0.05 0.11 -0.04 1.67 1.82 1dl6A19 ARG 28 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1dl6A19 ARG 28 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1dl6A19 ARG 28 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1dl6A19 ALA 29 H 0.07 0.19 -0.93 -0.55 8.40 7.19 1dl6A19 ALA 29 HA 0.02 -0.02 0.23 -0.75 4.34 3.82 1dl6A19 ALA 29 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39 1dl6A19 GLY 30 H 0.04 -0.14 -0.36 -0.55 8.43 7.42 1dl6A19 GLY 30 HA2 0.02 0.14 0.38 -0.51 4.01 4.05 1dl6A19 GLY 30 HA3 0.02 -0.05 0.22 -0.51 4.01 3.70 1dl6A19 ASP 31 H 0.02 -0.10 -0.06 -0.55 8.40 7.72 1dl6A19 ASP 31 HA 0.01 0.35 0.76 -0.75 4.63 5.00 1dl6A19 ASP 31 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 1dl6A19 ASP 31 HB3 0.01 0.19 -0.10 -0.04 2.70 2.77 1dl6A19 MET 32 H 0.01 0.38 0.24 -0.55 8.47 8.55 1dl6A19 MET 32 HA 0.00 0.30 1.04 -0.75 4.52 5.11 1dl6A19 MET 32 HB2 0.01 -0.16 0.02 -0.04 2.15 1.98 1dl6A19 MET 32 HB3 0.00 0.02 -0.08 -0.04 2.03 1.93 1dl6A19 MET 32 HG2 0.00 0.16 -0.18 -0.04 2.63 2.57 1dl6A19 MET 32 HG3 0.00 -0.02 -0.36 -0.04 2.56 2.15 1dl6A19 MET 32 HE3 0.01 -0.03 -0.27 -0.04 2.10 1.77 1dl6A19 ILE 33 H -0.01 0.78 0.06 -0.55 8.25 8.53 1dl6A19 ILE 33 HA -0.00 0.38 0.71 -0.75 4.18 4.52 1dl6A19 ILE 33 HB -0.01 0.05 -0.26 -0.04 1.89 1.63 1dl6A19 ILE 33 HG12 -0.01 0.17 -0.06 -0.04 1.49 1.54 1dl6A19 ILE 33 HG13 -0.02 -0.02 -0.17 -0.04 1.21 0.95 1dl6A19 ILE 33 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 1dl6A19 ILE 33 HD13 -0.03 -0.05 -0.57 -0.04 0.88 0.19 1dl6A19 CYS 34 H 0.00 0.26 0.11 -0.55 8.50 8.33 1dl6A19 CYS 34 HA -0.01 0.29 0.77 -0.75 4.58 4.87 1dl6A19 CYS 34 HB2 0.04 0.09 -0.01 -0.04 2.97 3.04 1dl6A19 CYS 34 HB3 0.04 -0.23 0.19 -0.04 2.97 2.93 1dl6A19 PRO 35 HA -0.06 0.10 0.28 -0.51 4.44 4.26 1dl6A19 PRO 35 HB2 -0.08 -0.01 -0.02 -0.04 2.28 2.13 1dl6A19 PRO 35 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1dl6A19 PRO 35 HG2 -0.05 0.06 0.11 -0.04 2.03 2.11 1dl6A19 PRO 35 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1dl6A19 PRO 35 HD2 -0.05 0.10 0.15 -0.04 3.68 3.85 1dl6A19 PRO 35 HD3 -0.03 0.36 0.40 -0.04 3.65 4.34 1dl6A19 GLU 36 H -0.16 -0.05 -0.65 -0.55 8.60 7.19 1dl6A19 GLU 36 HA -0.23 0.19 0.57 -0.75 4.29 4.06 1dl6A19 GLU 36 HB2 -1.04 -0.16 0.12 -0.04 2.09 0.98 1dl6A19 GLU 36 HB3 -1.54 0.08 0.02 -0.04 1.99 0.51 1dl6A19 GLU 36 HG2 -0.27 -0.04 -0.05 -0.04 2.34 1.94 1dl6A19 GLU 36 HG3 -0.49 -0.04 0.04 -0.04 2.34 1.81 1dl6A19 CYS 37 H -0.02 0.01 0.04 -0.55 8.50 7.98 1dl6A19 CYS 37 HA 0.13 0.13 0.40 -0.75 4.58 4.49 1dl6A19 CYS 37 HB2 0.09 0.06 -0.00 -0.04 2.97 3.08 1dl6A19 CYS 37 HB3 0.29 0.00 0.06 -0.04 2.97 3.27 1dl6A19 GLY 38 H -0.00 0.16 -0.31 -0.55 8.43 7.74 1dl6A19 GLY 38 HA2 -0.02 0.12 0.21 -0.51 4.01 3.81 1dl6A19 GLY 38 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 1dl6A19 LEU 39 H 0.02 -0.10 0.07 -0.55 8.37 7.81 1dl6A19 LEU 39 HA 0.01 0.27 0.72 -0.75 4.35 4.60 1dl6A19 LEU 39 HB2 0.02 0.03 0.05 -0.04 1.64 1.69 1dl6A19 LEU 39 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 1dl6A19 LEU 39 HG 0.02 -0.13 -0.25 -0.04 1.64 1.24 1dl6A19 LEU 39 HD13 0.01 0.01 -0.25 -0.04 0.93 0.66 1dl6A19 LEU 39 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1dl6A19 VAL 40 H 0.01 0.17 0.07 -0.55 8.24 7.94 1dl6A19 VAL 40 HA 0.00 0.47 0.93 -0.75 4.13 4.78 1dl6A19 VAL 40 HB 0.01 -0.08 0.07 -0.04 2.12 2.08 1dl6A19 VAL 40 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 1dl6A19 VAL 40 HG23 0.00 0.07 -0.33 -0.04 0.95 0.65 1dl6A19 VAL 41 H 0.01 0.33 0.03 -0.55 8.24 8.05 1dl6A19 VAL 41 HA 0.01 0.07 0.76 -0.75 4.13 4.22 1dl6A19 VAL 41 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1dl6A19 VAL 41 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1dl6A19 VAL 41 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.80 1dl6A19 GLY 42 H 0.01 0.10 0.18 -0.55 8.43 8.17 1dl6A19 GLY 42 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 1dl6A19 GLY 42 HA3 0.01 0.18 0.58 -0.51 4.01 4.26 1dl6A19 ASP 43 H 0.01 0.05 0.11 -0.55 8.40 8.01 1dl6A19 ASP 43 HA 0.01 0.17 0.69 -0.75 4.63 4.74 1dl6A19 ASP 43 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 1dl6A19 ASP 43 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 1dl6A19 ARG 44 H 0.01 0.24 0.17 -0.55 8.46 8.33 1dl6A19 ARG 44 HA 0.01 0.12 0.64 -0.75 4.34 4.36 1dl6A19 ARG 44 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1dl6A19 ARG 44 HB3 0.01 0.10 -0.20 -0.04 1.80 1.67 1dl6A19 ARG 44 HG2 0.01 0.11 -0.18 -0.04 1.67 1.57 1dl6A19 ARG 44 HG3 0.01 -0.05 -0.19 -0.04 1.67 1.40 1dl6A19 ARG 44 HD2 0.01 0.01 -0.20 -0.04 3.22 3.00 1dl6A19 ARG 44 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1dl6A19 VAL 45 H 0.01 0.21 0.15 -0.55 8.24 8.06 1dl6A19 VAL 45 HA 0.01 0.21 0.91 -0.75 4.13 4.50 1dl6A19 VAL 45 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1dl6A19 VAL 45 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1dl6A19 VAL 45 HG23 0.01 0.05 -0.21 -0.04 0.95 0.76 1dl6A19 ILE 46 H 0.02 0.20 -0.05 -0.55 8.25 7.87 1dl6A19 ILE 46 HA 0.01 0.20 0.89 -0.75 4.18 4.53 1dl6A19 ILE 46 HB 0.01 -0.01 -0.06 -0.04 1.89 1.79 1dl6A19 ILE 46 HG12 0.01 0.02 0.11 -0.04 1.49 1.58 1dl6A19 ILE 46 HG13 0.01 0.02 0.09 -0.04 1.21 1.28 1dl6A19 ILE 46 HG23 0.02 0.02 0.04 -0.04 0.93 0.97 1dl6A19 ILE 46 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 1dl6A19 ASP 47 H 0.01 0.09 -0.34 -0.55 8.40 7.62 1dl6A19 ASP 47 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 1dl6A19 ASP 47 HB2 0.01 0.24 0.16 -0.04 2.71 3.08 1dl6A19 ASP 47 HB3 0.01 -0.01 0.04 -0.04 2.70 2.69 1dl6A19 VAL 48 H 0.01 0.09 0.05 -0.55 8.24 7.84 1dl6A19 VAL 48 HA 0.01 -0.01 0.37 -0.75 4.13 3.75 1dl6A19 VAL 48 HB 0.01 0.23 0.11 -0.04 2.12 2.43 1dl6A19 VAL 48 HG13 0.01 0.03 -0.11 -0.04 0.97 0.87 1dl6A19 VAL 48 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 1dl6A19 GLY 49 H 0.02 0.52 0.41 -0.55 8.43 8.84 1dl6A19 GLY 49 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 1dl6A19 GLY 49 HA3 0.03 0.03 0.84 -0.51 4.01 4.40 1dl6A19 SER 50 H 0.04 0.06 0.10 -0.55 8.46 8.12 1dl6A19 SER 50 HA 0.07 -0.07 0.41 -0.75 4.49 4.15 1dl6A19 SER 50 HB2 0.04 -0.00 0.04 -0.04 3.95 3.98 1dl6A19 SER 50 HB3 0.03 -0.06 -0.30 -0.04 3.93 3.57 1dl6A19 GLU 51 H 0.12 0.04 0.17 -0.55 8.60 8.38 1dl6A19 GLU 51 HA 0.08 0.17 0.60 -0.75 4.29 4.38 1dl6A19 GLU 51 HB2 0.11 -0.10 -0.21 -0.04 2.09 1.84 1dl6A19 GLU 51 HB3 0.16 0.00 -0.07 -0.04 1.99 2.04 1dl6A19 GLU 51 HG2 0.07 0.06 0.16 -0.04 2.34 2.60 1dl6A19 GLU 51 HG3 0.07 0.01 -0.09 -0.04 2.34 2.28 1dl6A19 TRP 52 H 0.28 -0.04 0.20 -0.55 7.97 7.87 1dl6A19 TRP 52 HA 0.03 0.17 0.72 -0.75 4.62 4.78 1dl6A19 TRP 52 HB2 0.03 -0.01 0.09 -0.04 3.23 3.30 1dl6A19 TRP 52 HB3 0.06 -0.02 0.08 -0.04 3.23 3.30 1dl6A19 TRP 52 HD1 0.11 -0.05 -0.06 -0.04 7.22 7.18 1dl6A19 TRP 52 HE1 -0.06 -0.03 0.04 -0.04 10.20 10.11 1dl6A19 TRP 52 HE3 0.01 -0.00 0.03 -0.04 7.59 7.58 1dl6A19 TRP 52 HZ2 -0.04 -0.04 -0.01 -0.04 7.44 7.31 1dl6A19 TRP 52 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 1dl6A19 TRP 52 HH2 -0.02 -0.03 0.00 -0.04 7.19 7.11 1dl6A19 ARG 53 H -1.66 0.20 0.22 -0.55 8.46 6.67 1dl6A19 ARG 53 HA -0.14 0.15 0.76 -0.75 4.34 4.36 1dl6A19 ARG 53 HB2 -0.43 0.00 -0.00 -0.04 1.90 1.42 1dl6A19 ARG 53 HB3 -0.20 -0.12 0.14 -0.04 1.80 1.57 1dl6A19 ARG 53 HG2 -0.09 0.04 -0.06 -0.04 1.67 1.52 1dl6A19 ARG 53 HG3 -0.16 0.03 -0.60 -0.04 1.67 0.90 1dl6A19 ARG 53 HD2 -0.07 0.02 -0.07 -0.04 3.22 3.05 1dl6A19 ARG 53 HD3 -0.14 0.01 -0.07 -0.04 3.22 2.98 1dl6A19 THR 54 H -0.10 0.06 0.12 -0.55 8.28 7.81 1dl6A19 THR 54 HA 0.02 0.01 0.37 -0.75 4.39 4.04 1dl6A19 THR 54 HB -0.14 -0.03 -0.05 -0.04 4.32 4.07 1dl6A19 THR 54 HG23 -0.21 -0.00 -0.21 -0.04 1.22 0.76 1dl6A19 PHE 55 H 0.16 0.18 0.15 -0.55 8.34 8.27 1dl6A19 PHE 55 HA 0.19 0.14 0.63 -0.75 4.62 4.83 1dl6A19 PHE 55 HB2 0.07 -0.05 -0.34 -0.04 3.15 2.79 1dl6A19 PHE 55 HB3 0.06 -0.03 -0.05 -0.04 3.06 3.00 1dl6A19 PHE 55 HD2 0.12 0.07 -0.06 -0.04 7.28 7.37 1dl6A19 PHE 55 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.38 1dl6A19 PHE 55 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.30 1dl6A19 SER 56 H -0.26 0.29 0.16 -0.55 8.46 8.11 1dl6A19 SER 56 HA 0.07 0.14 0.79 -0.75 4.49 4.74 1dl6A19 SER 56 HB2 0.04 -0.02 -0.18 -0.04 3.95 3.74 1dl6A19 SER 56 HB3 -0.01 0.14 -0.07 -0.04 3.93 3.95 1dl6A19 ASN 57 H 0.02 0.06 0.19 -0.55 8.53 8.25 1dl6A19 ASN 57 HA -0.01 0.23 0.87 -0.75 4.76 5.10 1dl6A19 ASN 57 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 1dl6A19 ASN 57 HB3 0.05 0.01 0.01 -0.04 2.79 2.83 1dl6A19 ASN 57 HD21 0.05 0.01 0.06 -0.04 7.03 7.10 1dl6A19 ASN 57 HD22 0.03 0.03 0.06 -0.04 7.74 7.81 1dl6A19 ASP 58 H 0.01 -0.06 0.14 -0.55 8.40 7.93 1dl6A19 ASP 58 HA -0.01 0.16 0.74 -0.75 4.63 4.76 1dl6A19 ASP 58 HB2 0.01 -0.05 0.11 -0.04 2.71 2.73 1dl6A19 ASP 58 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 1dl6A19 LYS 59 H -0.01 0.21 0.07 -0.55 8.42 8.13 1dl6A19 LYS 59 HA -0.01 0.24 0.69 -0.75 4.32 4.49 1dl6A19 LYS 59 HB2 -0.03 0.02 0.03 -0.04 1.87 1.84 1dl6A19 LYS 59 HB3 -0.04 0.07 -0.19 -0.04 1.79 1.58 1dl6A19 LYS 59 HG2 -0.04 0.08 -0.02 -0.04 1.46 1.44 1dl6A19 LYS 59 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.43 1dl6A19 LYS 59 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1dl6A19 LYS 59 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 1dl6A19 LYS 59 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1dl6A19 LYS 59 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94