============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 6 0.840 3.952 -18.583 -3.444 -99.200 -91.000 TYR 13 0.840 -0.312 -4.475 -7.845 -99.200 -91.000 PHE 34 1.000 6.116 -0.307 -0.529 -99.200 -91.000 TYR 49 0.840 -3.540 2.969 4.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp3A19 ALA 2 HA 0.00 -0.01 0.12 -0.75 4.34 3.70 1dp3A19 ALA 2 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1dp3A19 LYS 3 H 0.00 0.08 -0.05 -0.55 8.42 7.89 1dp3A19 LYS 3 HA 0.01 0.17 0.68 -0.75 4.32 4.42 1dp3A19 LYS 3 HB2 0.00 -0.04 -0.31 -0.04 1.87 1.49 1dp3A19 LYS 3 HB3 -0.00 -0.04 0.19 -0.04 1.79 1.89 1dp3A19 LYS 3 HG2 0.01 -0.06 0.02 -0.04 1.46 1.38 1dp3A19 LYS 3 HG3 0.01 0.06 0.04 -0.04 1.46 1.54 1dp3A19 LYS 3 HD2 0.02 0.02 0.10 -0.04 1.69 1.79 1dp3A19 LYS 3 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 1dp3A19 LYS 3 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1dp3A19 LYS 3 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1dp3A19 VAL 4 H 0.01 0.13 0.02 -0.55 8.24 7.86 1dp3A19 VAL 4 HA 0.00 0.09 0.71 -0.75 4.13 4.18 1dp3A19 VAL 4 HB 0.02 -0.00 0.04 -0.04 2.12 2.13 1dp3A19 VAL 4 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 1dp3A19 VAL 4 HG23 0.04 -0.05 0.00 -0.04 0.95 0.90 1dp3A19 GLN 5 H 0.01 0.04 0.12 -0.55 8.47 8.09 1dp3A19 GLN 5 HA -0.00 -0.03 0.28 -0.75 4.36 3.86 1dp3A19 GLN 5 HB2 -0.01 0.20 -0.41 -0.04 2.15 1.89 1dp3A19 GLN 5 HB3 -0.03 -0.14 0.07 -0.04 2.02 1.88 1dp3A19 GLN 5 HG2 0.05 -0.02 0.01 -0.04 2.40 2.40 1dp3A19 GLN 5 HG3 0.05 -0.06 -0.12 -0.04 2.39 2.23 1dp3A19 GLN 5 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 1dp3A19 GLN 5 HE22 -0.17 0.02 -0.06 -0.04 7.69 7.44 1dp3A19 ALA 6 H -0.03 0.03 -0.05 -0.55 8.40 7.81 1dp3A19 ALA 6 HA -0.03 0.04 0.37 -0.75 4.34 3.97 1dp3A19 ALA 6 HB3 -0.15 0.05 -0.12 -0.04 1.41 1.16 1dp3A19 TYR 7 H 0.20 0.12 0.08 -0.55 8.29 8.14 1dp3A19 TYR 7 HA -0.01 -0.05 0.33 -0.75 4.56 4.07 1dp3A19 TYR 7 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 1dp3A19 TYR 7 HB3 -0.01 0.01 0.14 -0.04 2.98 3.08 1dp3A19 TYR 7 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.97 1dp3A19 TYR 7 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1dp3A19 VAL 8 H 0.10 0.03 0.16 -0.55 8.24 7.98 1dp3A19 VAL 8 HA 0.03 -0.05 0.42 -0.75 4.13 3.78 1dp3A19 VAL 8 HB -0.08 0.25 -0.24 -0.04 2.12 2.01 1dp3A19 VAL 8 HG13 0.01 -0.01 0.02 -0.04 0.97 0.94 1dp3A19 VAL 8 HG23 0.22 -0.02 -0.02 -0.04 0.95 1.09 1dp3A19 SER 9 H -0.01 0.11 0.16 -0.55 8.46 8.17 1dp3A19 SER 9 HA -0.03 0.08 0.40 -0.75 4.49 4.19 1dp3A19 SER 9 HB2 -0.09 0.33 -0.50 -0.04 3.95 3.65 1dp3A19 SER 9 HB3 -0.04 -0.15 -0.08 -0.04 3.93 3.61 1dp3A19 ASP 10 H 0.01 0.22 0.08 -0.55 8.40 8.17 1dp3A19 ASP 10 HA 0.04 0.08 0.42 -0.75 4.63 4.42 1dp3A19 ASP 10 HB2 0.05 0.08 0.21 -0.04 2.71 3.00 1dp3A19 ASP 10 HB3 0.11 -0.09 0.23 -0.04 2.70 2.90 1dp3A19 GLU 11 H 0.04 0.57 0.51 -0.55 8.60 9.17 1dp3A19 GLU 11 HA 0.05 0.05 0.33 -0.75 4.29 3.97 1dp3A19 GLU 11 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 1dp3A19 GLU 11 HB3 0.03 0.09 0.18 -0.04 1.99 2.24 1dp3A19 GLU 11 HG2 0.03 0.08 0.08 -0.04 2.34 2.49 1dp3A19 GLU 11 HG3 0.05 -0.20 0.11 -0.04 2.34 2.27 1dp3A19 ILE 12 H 0.09 0.07 -0.63 -0.55 8.25 7.22 1dp3A19 ILE 12 HA 0.11 0.06 0.34 -0.75 4.18 3.93 1dp3A19 ILE 12 HB 0.07 0.01 0.03 -0.04 1.89 1.95 1dp3A19 ILE 12 HG12 0.13 -0.05 -0.10 -0.04 1.49 1.43 1dp3A19 ILE 12 HG13 0.23 0.03 -0.25 -0.04 1.21 1.17 1dp3A19 ILE 12 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 1dp3A19 ILE 12 HD13 0.06 0.01 -0.04 -0.04 0.88 0.88 1dp3A19 VAL 13 H 0.19 0.53 -0.49 -0.55 8.24 7.92 1dp3A19 VAL 13 HA 0.62 -0.02 0.31 -0.75 4.13 4.29 1dp3A19 VAL 13 HB 0.09 0.05 0.11 -0.04 2.12 2.33 1dp3A19 VAL 13 HG13 0.14 -0.00 -0.02 -0.04 0.97 1.05 1dp3A19 VAL 13 HG23 -0.11 0.00 -0.10 -0.04 0.95 0.70 1dp3A19 TYR 14 H 0.27 0.36 -0.20 -0.55 8.29 8.18 1dp3A19 TYR 14 HA 0.05 0.07 0.47 -0.75 4.56 4.39 1dp3A19 TYR 14 HB2 0.04 0.03 0.16 -0.04 3.06 3.24 1dp3A19 TYR 14 HB3 0.03 0.04 -0.00 -0.04 2.98 3.01 1dp3A19 TYR 14 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.06 1dp3A19 TYR 14 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1dp3A19 LYS 15 H 0.18 0.17 -0.11 -0.55 8.42 8.11 1dp3A19 LYS 15 HA 0.05 0.10 0.47 -0.75 4.32 4.19 1dp3A19 LYS 15 HB2 0.10 -0.01 0.12 -0.04 1.87 2.04 1dp3A19 LYS 15 HB3 0.05 -0.00 0.04 -0.04 1.79 1.84 1dp3A19 LYS 15 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1dp3A19 LYS 15 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1dp3A19 LYS 15 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1dp3A19 LYS 15 HD3 0.05 0.05 -0.02 -0.04 1.68 1.71 1dp3A19 LYS 15 HE2 0.08 0.04 -0.04 -0.04 2.99 3.02 1dp3A19 LYS 15 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1dp3A19 ILE 16 H 0.10 0.94 0.09 -0.55 8.25 8.83 1dp3A19 ILE 16 HA -0.10 0.01 0.36 -0.75 4.18 3.69 1dp3A19 ILE 16 HB 0.05 0.09 0.00 -0.04 1.89 1.99 1dp3A19 ILE 16 HG12 -0.07 -0.00 0.01 -0.04 1.49 1.38 1dp3A19 ILE 16 HG13 0.02 0.07 0.10 -0.04 1.21 1.37 1dp3A19 ILE 16 HG23 -0.72 -0.03 -0.12 -0.04 0.93 0.02 1dp3A19 ILE 16 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.46 1dp3A19 ASN 17 H 0.17 0.37 -0.53 -0.55 8.53 7.99 1dp3A19 ASN 17 HA 0.18 -0.07 0.36 -0.75 4.76 4.47 1dp3A19 ASN 17 HB2 -0.01 0.26 0.21 -0.04 2.88 3.31 1dp3A19 ASN 17 HB3 -0.08 0.00 0.07 -0.04 2.79 2.75 1dp3A19 ASN 17 HD21 -0.10 0.09 0.03 -0.04 7.03 7.01 1dp3A19 ASN 17 HD22 -0.11 -0.08 0.02 -0.04 7.74 7.52 1dp3A19 LYS 18 H -0.05 0.36 -0.06 -0.55 8.42 8.11 1dp3A19 LYS 18 HA -0.04 -0.00 0.35 -0.75 4.32 3.87 1dp3A19 LYS 18 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.86 1dp3A19 LYS 18 HB3 -0.06 0.01 0.14 -0.04 1.79 1.84 1dp3A19 LYS 18 HG2 -0.06 0.08 0.02 -0.04 1.46 1.46 1dp3A19 LYS 18 HG3 -0.06 -0.04 -0.10 -0.04 1.46 1.22 1dp3A19 LYS 18 HD2 -0.03 0.26 0.27 -0.04 1.69 2.16 1dp3A19 LYS 18 HD3 -0.01 -0.10 0.13 -0.04 1.68 1.65 1dp3A19 LYS 18 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1dp3A19 LYS 18 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1dp3A19 ILE 19 H -0.06 0.23 -0.81 -0.55 8.25 7.06 1dp3A19 ILE 19 HA -0.12 0.06 0.45 -0.75 4.18 3.82 1dp3A19 ILE 19 HB -0.13 0.11 0.25 -0.04 1.89 2.08 1dp3A19 ILE 19 HG12 -0.15 0.24 0.00 -0.04 1.49 1.54 1dp3A19 ILE 19 HG13 -0.33 -0.11 -0.11 -0.04 1.21 0.63 1dp3A19 ILE 19 HG23 -0.22 -0.03 -0.09 -0.04 0.93 0.55 1dp3A19 ILE 19 HD13 -0.34 -0.01 -0.07 -0.04 0.88 0.43 1dp3A19 VAL 20 H -0.06 0.63 0.13 -0.55 8.24 8.40 1dp3A19 VAL 20 HA -0.03 -0.02 0.29 -0.75 4.13 3.62 1dp3A19 VAL 20 HB 0.03 0.05 0.04 -0.04 2.12 2.19 1dp3A19 VAL 20 HG13 0.01 0.01 -0.31 -0.04 0.97 0.64 1dp3A19 VAL 20 HG23 -0.10 0.06 -0.06 -0.04 0.95 0.81 1dp3A19 GLU 21 H -0.01 0.52 -0.22 -0.55 8.60 8.35 1dp3A19 GLU 21 HA -0.00 0.00 0.33 -0.75 4.29 3.87 1dp3A19 GLU 21 HB2 -0.01 0.11 0.07 -0.04 2.09 2.22 1dp3A19 GLU 21 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 1dp3A19 GLU 21 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1dp3A19 GLU 21 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.27 1dp3A19 ARG 22 H -0.03 0.42 -0.15 -0.55 8.46 8.15 1dp3A19 ARG 22 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1dp3A19 ARG 22 HB2 -0.04 0.22 0.24 -0.04 1.90 2.28 1dp3A19 ARG 22 HB3 -0.04 0.02 0.16 -0.04 1.80 1.90 1dp3A19 ARG 22 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.57 1dp3A19 ARG 22 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.45 1dp3A19 ARG 22 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 1dp3A19 ARG 22 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 1dp3A19 ARG 23 H -0.03 0.42 -0.32 -0.55 8.46 7.98 1dp3A19 ARG 23 HA -0.01 -0.05 0.33 -0.75 4.34 3.86 1dp3A19 ARG 23 HB2 -0.02 0.24 0.18 -0.04 1.90 2.26 1dp3A19 ARG 23 HB3 -0.01 0.12 0.17 -0.04 1.80 2.04 1dp3A19 ARG 23 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 1dp3A19 ARG 23 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1dp3A19 ARG 23 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1dp3A19 ARG 23 HD3 -0.03 0.20 -0.04 -0.04 3.22 3.30 1dp3A19 ARG 24 H -0.01 0.38 0.07 -0.55 8.46 8.34 1dp3A19 ARG 24 HA -0.00 -0.11 0.40 -0.75 4.34 3.87 1dp3A19 ARG 24 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 1dp3A19 ARG 24 HB3 -0.00 0.08 0.18 -0.04 1.80 2.01 1dp3A19 ARG 24 HG2 -0.00 0.01 -0.19 -0.04 1.67 1.45 1dp3A19 ARG 24 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1dp3A19 ARG 24 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1dp3A19 ARG 24 HD3 0.00 -0.01 0.10 -0.04 3.22 3.27 1dp3A19 ALA 25 H -0.01 1.02 -0.15 -0.55 8.40 8.71 1dp3A19 ALA 25 HA -0.01 -0.08 0.28 -0.75 4.34 3.78 1dp3A19 ALA 25 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.27 1dp3A19 GLU 26 H -0.01 0.55 -0.48 -0.55 8.60 8.11 1dp3A19 GLU 26 HA -0.01 0.06 0.62 -0.75 4.29 4.20 1dp3A19 GLU 26 HB2 -0.01 0.04 0.13 -0.04 2.09 2.22 1dp3A19 GLU 26 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.93 1dp3A19 GLU 26 HG2 -0.01 0.19 0.02 -0.04 2.34 2.50 1dp3A19 GLU 26 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 1dp3A19 GLY 27 H -0.01 0.24 -0.03 -0.55 8.43 8.09 1dp3A19 GLY 27 HA2 -0.00 -0.08 0.41 -0.51 4.01 3.83 1dp3A19 GLY 27 HA3 -0.00 0.05 0.43 -0.51 4.01 3.98 1dp3A19 ALA 28 H -0.00 0.16 -0.23 -0.55 8.40 7.77 1dp3A19 ALA 28 HA -0.00 0.20 0.65 -0.75 4.34 4.44 1dp3A19 ALA 28 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1dp3A19 LYS 29 H -0.00 0.28 -0.53 -0.55 8.42 7.61 1dp3A19 LYS 29 HA -0.00 0.09 0.25 -0.75 4.32 3.91 1dp3A19 LYS 29 HB2 -0.00 0.04 -0.69 -0.04 1.87 1.17 1dp3A19 LYS 29 HB3 -0.00 -0.18 0.04 -0.04 1.79 1.60 1dp3A19 LYS 29 HG2 0.00 -0.11 0.14 -0.04 1.46 1.44 1dp3A19 LYS 29 HG3 -0.00 0.19 0.29 -0.04 1.46 1.90 1dp3A19 LYS 29 HD2 0.00 0.09 0.08 -0.04 1.69 1.82 1dp3A19 LYS 29 HD3 0.00 -0.10 -0.00 -0.04 1.68 1.54 1dp3A19 LYS 29 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1dp3A19 LYS 29 HE3 0.00 -0.04 0.04 -0.04 2.99 2.94 1dp3A19 SER 30 H 0.00 0.21 0.05 -0.55 8.46 8.18 1dp3A19 SER 30 HA 0.00 0.20 0.62 -0.75 4.49 4.55 1dp3A19 SER 30 HB2 0.00 -0.00 0.23 -0.04 3.95 4.14 1dp3A19 SER 30 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1dp3A19 THR 31 H -0.00 0.27 -0.96 -0.55 8.28 7.04 1dp3A19 THR 31 HA -0.00 0.11 0.54 -0.75 4.39 4.28 1dp3A19 THR 31 HB -0.00 0.01 -0.10 -0.04 4.32 4.18 1dp3A19 THR 31 HG23 -0.00 0.04 -0.37 -0.04 1.22 0.84 1dp3A19 ASP 32 H 0.00 0.27 -0.82 -0.55 8.40 7.30 1dp3A19 ASP 32 HA 0.00 0.12 0.54 -0.75 4.63 4.55 1dp3A19 ASP 32 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 1dp3A19 ASP 32 HB3 0.00 -0.01 0.02 -0.04 2.70 2.68 1dp3A19 VAL 33 H 0.00 -0.01 -0.84 -0.55 8.24 6.85 1dp3A19 VAL 33 HA 0.01 0.04 0.27 -0.75 4.13 3.69 1dp3A19 VAL 33 HB 0.00 0.03 0.05 -0.04 2.12 2.17 1dp3A19 VAL 33 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1dp3A19 VAL 33 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1dp3A19 SER 34 H 0.01 0.08 0.18 -0.55 8.46 8.19 1dp3A19 SER 34 HA 0.04 0.26 0.53 -0.75 4.49 4.57 1dp3A19 SER 34 HB2 0.03 0.15 -0.39 -0.04 3.95 3.71 1dp3A19 SER 34 HB3 0.06 -0.21 -0.03 -0.04 3.93 3.71 1dp3A19 PHE 35 H 0.19 0.27 0.14 -0.55 8.34 8.38 1dp3A19 PHE 35 HA 0.00 0.11 0.39 -0.75 4.62 4.36 1dp3A19 PHE 35 HB2 -0.01 0.10 0.13 -0.04 3.15 3.32 1dp3A19 PHE 35 HB3 -0.00 -0.04 0.16 -0.04 3.06 3.14 1dp3A19 PHE 35 HD2 -0.00 0.02 -0.28 -0.04 7.28 6.98 1dp3A19 PHE 35 HE2 0.01 0.08 -0.00 -0.04 7.38 7.43 1dp3A19 PHE 35 HZ 0.02 -0.05 -0.14 -0.04 7.32 7.11 1dp3A19 SER 36 H 0.24 0.16 -0.01 -0.55 8.46 8.31 1dp3A19 SER 36 HA 0.21 0.06 0.35 -0.75 4.49 4.35 1dp3A19 SER 36 HB2 0.09 0.08 0.10 -0.04 3.95 4.18 1dp3A19 SER 36 HB3 0.09 -0.05 0.09 -0.04 3.93 4.02 1dp3A19 SER 37 H 0.05 0.01 -0.60 -0.55 8.46 7.37 1dp3A19 SER 37 HA 0.01 0.12 0.55 -0.75 4.49 4.41 1dp3A19 SER 37 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 1dp3A19 SER 37 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 1dp3A19 ILE 38 H -0.04 0.69 0.18 -0.55 8.25 8.53 1dp3A19 ILE 38 HA -0.05 0.03 0.41 -0.75 4.18 3.81 1dp3A19 ILE 38 HB -0.20 -0.00 0.13 -0.04 1.89 1.78 1dp3A19 ILE 38 HG12 -0.03 -0.05 0.15 -0.04 1.49 1.52 1dp3A19 ILE 38 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.05 1dp3A19 ILE 38 HG23 -0.11 -0.02 0.02 -0.04 0.93 0.78 1dp3A19 ILE 38 HD13 -0.02 0.00 -0.01 -0.04 0.88 0.81 1dp3A19 SER 39 H -0.16 0.72 -0.46 -0.55 8.46 8.02 1dp3A19 SER 39 HA -0.30 0.00 0.47 -0.75 4.49 3.90 1dp3A19 SER 39 HB2 -0.34 -0.08 -0.04 -0.04 3.95 3.45 1dp3A19 SER 39 HB3 0.01 0.20 0.09 -0.04 3.93 4.19 1dp3A19 THR 40 H -0.00 0.39 0.07 -0.55 8.28 8.18 1dp3A19 THR 40 HA 0.00 -0.00 0.37 -0.75 4.39 4.01 1dp3A19 THR 40 HB 0.01 0.04 0.20 -0.04 4.32 4.54 1dp3A19 THR 40 HG23 -0.01 0.02 0.09 -0.04 1.22 1.29 1dp3A19 MET 41 H -0.03 0.32 -0.49 -0.55 8.47 7.72 1dp3A19 MET 41 HA -0.02 0.06 0.44 -0.75 4.52 4.24 1dp3A19 MET 41 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1dp3A19 MET 41 HB3 -0.02 0.04 0.07 -0.04 2.03 2.08 1dp3A19 MET 41 HG2 -0.04 0.08 0.05 -0.04 2.63 2.68 1dp3A19 MET 41 HG3 -0.03 0.12 -0.16 -0.04 2.56 2.45 1dp3A19 MET 41 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.01 1dp3A19 LEU 42 H -0.05 0.45 -0.26 -0.55 8.37 7.97 1dp3A19 LEU 42 HA -0.04 -0.05 0.48 -0.75 4.35 3.99 1dp3A19 LEU 42 HB2 -0.09 0.29 0.49 -0.04 1.64 2.29 1dp3A19 LEU 42 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.53 1dp3A19 LEU 42 HG -0.02 -0.05 0.05 -0.04 1.64 1.57 1dp3A19 LEU 42 HD13 0.17 -0.03 0.03 -0.04 0.93 1.05 1dp3A19 LEU 42 HD23 0.10 -0.04 0.04 -0.04 0.89 0.94 1dp3A19 LEU 43 H -0.02 0.48 -0.00 -0.55 8.37 8.28 1dp3A19 LEU 43 HA -0.01 0.02 0.43 -0.75 4.35 4.04 1dp3A19 LEU 43 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 1dp3A19 LEU 43 HB3 0.00 0.09 0.11 -0.04 1.64 1.79 1dp3A19 LEU 43 HG -0.00 0.02 -0.09 -0.04 1.64 1.52 1dp3A19 LEU 43 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dp3A19 LEU 43 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1dp3A19 GLU 44 H -0.02 0.43 -0.19 -0.55 8.60 8.27 1dp3A19 GLU 44 HA -0.01 0.03 0.39 -0.75 4.29 3.95 1dp3A19 GLU 44 HB2 -0.02 0.05 0.16 -0.04 2.09 2.23 1dp3A19 GLU 44 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1dp3A19 GLU 44 HG2 -0.01 -0.10 0.13 -0.04 2.34 2.32 1dp3A19 GLU 44 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1dp3A19 LEU 45 H -0.04 0.24 -0.65 -0.55 8.37 7.37 1dp3A19 LEU 45 HA -0.05 0.18 0.70 -0.75 4.35 4.43 1dp3A19 LEU 45 HB2 -0.08 0.46 0.23 -0.04 1.64 2.22 1dp3A19 LEU 45 HB3 -0.13 -0.39 0.12 -0.04 1.64 1.20 1dp3A19 LEU 45 HG -0.05 0.09 -0.01 -0.04 1.64 1.62 1dp3A19 LEU 45 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1dp3A19 LEU 45 HD23 -0.09 -0.04 0.00 -0.04 0.89 0.72 1dp3A19 GLY 46 H -0.04 0.48 -0.39 -0.55 8.43 7.93 1dp3A19 GLY 46 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 1dp3A19 GLY 46 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 1dp3A19 LEU 47 H -0.09 0.61 -0.26 -0.55 8.37 8.09 1dp3A19 LEU 47 HA -0.20 -0.08 0.30 -0.75 4.35 3.62 1dp3A19 LEU 47 HB2 -0.02 0.34 0.18 -0.04 1.64 2.09 1dp3A19 LEU 47 HB3 0.09 -0.08 0.10 -0.04 1.64 1.70 1dp3A19 LEU 47 HG -0.01 -0.03 -0.46 -0.04 1.64 1.11 1dp3A19 LEU 47 HD13 0.02 0.03 -0.18 -0.04 0.93 0.76 1dp3A19 LEU 47 HD23 0.09 -0.03 -0.07 -0.04 0.89 0.84 1dp3A19 ARG 48 H -0.15 0.61 -0.70 -0.55 8.46 7.67 1dp3A19 ARG 48 HA -0.16 0.07 0.37 -0.75 4.34 3.87 1dp3A19 ARG 48 HB2 -0.08 0.06 0.06 -0.04 1.90 1.90 1dp3A19 ARG 48 HB3 -0.10 0.08 0.07 -0.04 1.80 1.80 1dp3A19 ARG 48 HG2 -0.07 -0.04 -0.04 -0.04 1.67 1.47 1dp3A19 ARG 48 HG3 -0.07 -0.00 0.02 -0.04 1.67 1.57 1dp3A19 ARG 48 HD2 -0.04 0.03 0.00 -0.04 3.22 3.17 1dp3A19 ARG 48 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1dp3A19 VAL 49 H -0.32 0.06 -0.37 -0.55 8.24 7.05 1dp3A19 VAL 49 HA -0.14 0.10 0.30 -0.75 4.13 3.63 1dp3A19 VAL 49 HB -0.15 0.10 0.09 -0.04 2.12 2.12 1dp3A19 VAL 49 HG13 -0.57 0.04 -0.05 -0.04 0.97 0.35 1dp3A19 VAL 49 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1dp3A19 TYR 50 H -0.61 0.12 -0.02 -0.55 8.29 7.23 1dp3A19 TYR 50 HA -0.01 0.04 0.39 -0.75 4.56 4.22 1dp3A19 TYR 50 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 1dp3A19 TYR 50 HB3 -0.02 0.00 0.07 -0.04 2.98 2.99 1dp3A19 TYR 50 HD2 -0.02 0.06 -0.16 -0.04 7.15 6.99 1dp3A19 TYR 50 HE2 -0.03 0.01 0.00 -0.04 6.85 6.80 1dp3A19 GLU 51 H -0.63 0.11 -0.56 -0.55 8.60 6.97 1dp3A19 GLU 51 HA 0.16 0.01 0.32 -0.75 4.29 4.03 1dp3A19 GLU 51 HB2 -0.20 0.24 0.16 -0.04 2.09 2.25 1dp3A19 GLU 51 HB3 -0.09 0.02 0.00 -0.04 1.99 1.88 1dp3A19 GLU 51 HG2 0.10 -0.02 0.08 -0.04 2.34 2.47 1dp3A19 GLU 51 HG3 0.11 -0.04 0.01 -0.04 2.34 2.38 1dp3A19 ALA 52 H -0.08 0.56 -0.50 -0.55 8.40 7.83 1dp3A19 ALA 52 HA -0.02 0.02 0.50 -0.75 4.34 4.08 1dp3A19 ALA 52 HB3 -0.04 -0.00 0.18 -0.04 1.41 1.50 1dp3A19 GLN 53 H 0.00 0.20 0.07 -0.55 8.47 8.20 1dp3A19 GLN 53 HA 0.01 0.03 0.35 -0.75 4.36 4.00 1dp3A19 GLN 53 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 1dp3A19 GLN 53 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1dp3A19 GLN 53 HG2 0.00 -0.00 0.06 -0.04 2.40 2.42 1dp3A19 GLN 53 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1dp3A19 GLN 53 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1dp3A19 GLN 53 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1dp3A19 MET 54 H 0.04 0.24 -0.70 -0.55 8.47 7.51 1dp3A19 MET 54 HA 0.05 -0.01 0.25 -0.75 4.52 4.06 1dp3A19 MET 54 HB2 0.02 0.19 -0.02 -0.04 2.15 2.29 1dp3A19 MET 54 HB3 0.02 -0.10 0.16 -0.04 2.03 2.07 1dp3A19 MET 54 HG2 0.02 0.18 -0.34 -0.04 2.63 2.46 1dp3A19 MET 54 HG3 0.01 -0.05 -0.10 -0.04 2.56 2.38 1dp3A19 MET 54 HE3 0.01 -0.04 0.03 -0.04 2.10 2.06 1dp3A19 GLU 55 H 0.05 0.02 -0.23 -0.55 8.60 7.89 1dp3A19 GLU 55 HA 0.02 0.12 0.34 -0.75 4.29 4.02 1dp3A19 GLU 55 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 1dp3A19 GLU 55 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.90 1dp3A19 GLU 55 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1dp3A19 GLU 55 HG3 0.01 0.06 0.06 -0.04 2.34 2.44 1dp3A19 ARG 56 H 0.01 0.06 0.02 -0.55 8.46 8.00 1dp3A19 ARG 56 HA -0.00 0.16 0.40 -0.75 4.34 4.15 1dp3A19 ARG 56 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 1dp3A19 ARG 56 HB3 0.01 0.19 -0.37 -0.04 1.80 1.59 1dp3A19 ARG 56 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 1dp3A19 ARG 56 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1dp3A19 ARG 56 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 1dp3A19 ARG 56 HD3 0.01 0.05 -0.06 -0.04 3.22 3.17