============================================================================= 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 -6.923 -8.876 -9.724 -99.200 -91.000 TYR 13 0.840 -1.492 -0.311 -8.245 -99.200 -91.000 PHE 34 1.000 5.569 -0.386 -0.968 -99.200 -91.000 TYR 49 0.840 -3.727 3.586 4.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp3A4 ALA 2 HA -0.02 -0.03 0.17 -0.75 4.34 3.70 1dp3A4 ALA 2 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1dp3A4 LYS 3 H -0.01 0.13 0.07 -0.55 8.42 8.05 1dp3A4 LYS 3 HA -0.01 -0.01 0.37 -0.75 4.32 3.91 1dp3A4 LYS 3 HB2 -0.01 -0.02 -0.24 -0.04 1.87 1.56 1dp3A4 LYS 3 HB3 -0.01 0.22 0.15 -0.04 1.79 2.12 1dp3A4 LYS 3 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1dp3A4 LYS 3 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 1dp3A4 LYS 3 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1dp3A4 LYS 3 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1dp3A4 LYS 3 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1dp3A4 LYS 3 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1dp3A4 VAL 4 H -0.02 0.05 0.02 -0.55 8.24 7.74 1dp3A4 VAL 4 HA -0.03 -0.06 0.30 -0.75 4.13 3.59 1dp3A4 VAL 4 HB -0.02 0.40 0.07 -0.04 2.12 2.53 1dp3A4 VAL 4 HG13 -0.02 -0.02 0.12 -0.04 0.97 1.02 1dp3A4 VAL 4 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.71 1dp3A4 GLN 5 H -0.03 -0.14 -1.25 -0.55 8.47 6.50 1dp3A4 GLN 5 HA -0.06 -0.02 0.22 -0.75 4.36 3.74 1dp3A4 GLN 5 HB2 -0.10 0.27 -0.14 -0.04 2.15 2.14 1dp3A4 GLN 5 HB3 -0.13 -0.16 0.05 -0.04 2.02 1.74 1dp3A4 GLN 5 HG2 -0.06 -0.00 -0.10 -0.04 2.40 2.21 1dp3A4 GLN 5 HG3 -0.05 -0.15 -0.47 -0.04 2.39 1.68 1dp3A4 GLN 5 HE21 -0.06 0.07 -0.18 -0.04 6.97 6.77 1dp3A4 GLN 5 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1dp3A4 ALA 6 H -0.11 -0.10 0.05 -0.55 8.40 7.69 1dp3A4 ALA 6 HA -0.06 0.07 0.33 -0.75 4.34 3.93 1dp3A4 ALA 6 HB3 0.01 0.03 -0.09 -0.04 1.41 1.31 1dp3A4 TYR 7 H -0.38 0.06 0.12 -0.55 8.29 7.53 1dp3A4 TYR 7 HA -0.01 -0.06 0.37 -0.75 4.56 4.11 1dp3A4 TYR 7 HB2 -0.01 0.23 -0.28 -0.04 3.06 2.96 1dp3A4 TYR 7 HB3 -0.01 -0.03 0.19 -0.04 2.98 3.09 1dp3A4 TYR 7 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.04 1dp3A4 TYR 7 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.77 1dp3A4 VAL 8 H 0.02 0.02 -0.09 -0.55 8.24 7.64 1dp3A4 VAL 8 HA 0.05 0.26 0.86 -0.75 4.13 4.54 1dp3A4 VAL 8 HB 0.02 0.02 0.13 -0.04 2.12 2.24 1dp3A4 VAL 8 HG13 0.03 0.11 -0.44 -0.04 0.97 0.63 1dp3A4 VAL 8 HG23 -0.01 -0.04 0.00 -0.04 0.95 0.87 1dp3A4 SER 9 H 0.07 0.22 -0.08 -0.55 8.46 8.12 1dp3A4 SER 9 HA 0.03 0.21 0.63 -0.75 4.49 4.61 1dp3A4 SER 9 HB2 0.04 -0.03 0.00 -0.04 3.95 3.91 1dp3A4 SER 9 HB3 0.02 0.14 0.00 -0.04 3.93 4.06 1dp3A4 ASP 10 H 0.04 0.20 0.09 -0.55 8.40 8.18 1dp3A4 ASP 10 HA 0.05 0.09 0.42 -0.75 4.63 4.45 1dp3A4 ASP 10 HB2 0.04 0.05 0.22 -0.04 2.71 2.98 1dp3A4 ASP 10 HB3 0.07 -0.08 0.24 -0.04 2.70 2.88 1dp3A4 GLU 11 H 0.06 0.62 0.49 -0.55 8.60 9.22 1dp3A4 GLU 11 HA 0.09 0.05 0.39 -0.75 4.29 4.07 1dp3A4 GLU 11 HB2 0.05 0.10 0.19 -0.04 2.09 2.38 1dp3A4 GLU 11 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1dp3A4 GLU 11 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 1dp3A4 GLU 11 HG3 0.11 -0.04 -0.03 -0.04 2.34 2.33 1dp3A4 ILE 12 H 0.08 0.08 -0.42 -0.55 8.25 7.44 1dp3A4 ILE 12 HA 0.10 0.11 0.38 -0.75 4.18 4.01 1dp3A4 ILE 12 HB 0.10 -0.00 0.02 -0.04 1.89 1.96 1dp3A4 ILE 12 HG12 0.05 0.06 0.02 -0.04 1.49 1.58 1dp3A4 ILE 12 HG13 0.06 -0.02 0.03 -0.04 1.21 1.23 1dp3A4 ILE 12 HG23 0.11 0.01 -0.09 -0.04 0.93 0.91 1dp3A4 ILE 12 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1dp3A4 VAL 13 H 0.14 0.35 -0.41 -0.55 8.24 7.77 1dp3A4 VAL 13 HA 0.38 0.00 0.32 -0.75 4.13 4.08 1dp3A4 VAL 13 HB 0.14 0.04 0.10 -0.04 2.12 2.36 1dp3A4 VAL 13 HG13 0.03 0.00 -0.10 -0.04 0.97 0.87 1dp3A4 VAL 13 HG23 0.07 0.05 0.08 -0.04 0.95 1.11 1dp3A4 TYR 14 H 0.27 0.28 -0.24 -0.55 8.29 8.06 1dp3A4 TYR 14 HA 0.11 0.03 0.42 -0.75 4.56 4.37 1dp3A4 TYR 14 HB2 0.06 -0.02 0.12 -0.04 3.06 3.18 1dp3A4 TYR 14 HB3 0.05 0.09 -0.01 -0.04 2.98 3.07 1dp3A4 TYR 14 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.11 1dp3A4 TYR 14 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1dp3A4 LYS 15 H 0.19 0.22 -0.39 -0.55 8.42 7.88 1dp3A4 LYS 15 HA 0.10 0.09 0.46 -0.75 4.32 4.21 1dp3A4 LYS 15 HB2 0.10 0.01 0.13 -0.04 1.87 2.07 1dp3A4 LYS 15 HB3 0.12 0.02 0.26 -0.04 1.79 2.14 1dp3A4 LYS 15 HG2 0.19 -0.03 -0.13 -0.04 1.46 1.44 1dp3A4 LYS 15 HG3 0.07 0.03 0.03 -0.04 1.46 1.55 1dp3A4 LYS 15 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1dp3A4 LYS 15 HD3 -0.11 0.02 -0.03 -0.04 1.68 1.52 1dp3A4 LYS 15 HE2 -0.07 0.07 -0.01 -0.04 2.99 2.94 1dp3A4 LYS 15 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1dp3A4 ILE 16 H 0.09 0.58 0.06 -0.55 8.25 8.43 1dp3A4 ILE 16 HA -0.10 0.08 0.47 -0.75 4.18 3.88 1dp3A4 ILE 16 HB -0.37 0.04 0.03 -0.04 1.89 1.54 1dp3A4 ILE 16 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 1dp3A4 ILE 16 HG13 0.06 0.05 0.06 -0.04 1.21 1.35 1dp3A4 ILE 16 HG23 -0.55 -0.02 -0.07 -0.04 0.93 0.25 1dp3A4 ILE 16 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.76 1dp3A4 ASN 17 H 0.13 0.45 -0.30 -0.55 8.53 8.26 1dp3A4 ASN 17 HA 0.24 -0.07 0.41 -0.75 4.76 4.59 1dp3A4 ASN 17 HB2 0.40 -0.00 0.12 -0.04 2.88 3.36 1dp3A4 ASN 17 HB3 0.00 0.06 0.21 -0.04 2.79 3.02 1dp3A4 ASN 17 HD21 -0.50 0.02 -0.02 -0.04 7.03 6.49 1dp3A4 ASN 17 HD22 -0.17 -0.01 -0.06 -0.04 7.74 7.46 1dp3A4 LYS 18 H -0.09 0.44 -0.33 -0.55 8.42 7.88 1dp3A4 LYS 18 HA -0.11 0.01 0.41 -0.75 4.32 3.87 1dp3A4 LYS 18 HB2 -0.03 0.17 0.15 -0.04 1.87 2.11 1dp3A4 LYS 18 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.70 1dp3A4 LYS 18 HG2 -0.23 -0.07 0.05 -0.04 1.46 1.17 1dp3A4 LYS 18 HG3 -0.41 -0.02 0.13 -0.04 1.46 1.12 1dp3A4 LYS 18 HD2 0.01 -0.11 -0.00 -0.04 1.69 1.54 1dp3A4 LYS 18 HD3 0.02 0.05 0.13 -0.04 1.68 1.84 1dp3A4 LYS 18 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1dp3A4 LYS 18 HE3 0.12 -0.03 -0.00 -0.04 2.99 3.03 1dp3A4 ILE 19 H -0.06 0.28 -0.32 -0.55 8.25 7.60 1dp3A4 ILE 19 HA -0.05 0.04 0.33 -0.75 4.18 3.75 1dp3A4 ILE 19 HB -0.17 0.17 0.14 -0.04 1.89 1.98 1dp3A4 ILE 19 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.48 1dp3A4 ILE 19 HG13 -0.01 0.28 0.19 -0.04 1.21 1.63 1dp3A4 ILE 19 HG23 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1dp3A4 ILE 19 HD13 -0.45 -0.02 -0.01 -0.04 0.88 0.36 1dp3A4 VAL 20 H -0.10 0.33 -0.33 -0.55 8.24 7.58 1dp3A4 VAL 20 HA -0.06 0.04 0.36 -0.75 4.13 3.71 1dp3A4 VAL 20 HB -0.01 0.08 0.07 -0.04 2.12 2.22 1dp3A4 VAL 20 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1dp3A4 VAL 20 HG23 -0.15 0.02 -0.16 -0.04 0.95 0.62 1dp3A4 GLU 21 H -0.03 0.43 -0.06 -0.55 8.60 8.39 1dp3A4 GLU 21 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 1dp3A4 GLU 21 HB2 -0.04 0.13 0.20 -0.04 2.09 2.34 1dp3A4 GLU 21 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 1dp3A4 GLU 21 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 1dp3A4 GLU 21 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1dp3A4 ARG 22 H -0.03 0.61 -0.44 -0.55 8.46 8.04 1dp3A4 ARG 22 HA -0.01 -0.03 0.28 -0.75 4.34 3.82 1dp3A4 ARG 22 HB2 -0.03 0.19 0.15 -0.04 1.90 2.17 1dp3A4 ARG 22 HB3 -0.03 0.00 0.07 -0.04 1.80 1.80 1dp3A4 ARG 22 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1dp3A4 ARG 22 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1dp3A4 ARG 22 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1dp3A4 ARG 22 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1dp3A4 ARG 23 H -0.03 0.35 -0.23 -0.55 8.46 8.00 1dp3A4 ARG 23 HA -0.02 0.03 0.25 -0.75 4.34 3.85 1dp3A4 ARG 23 HB2 -0.02 0.25 0.14 -0.04 1.90 2.22 1dp3A4 ARG 23 HB3 -0.01 -0.10 -0.05 -0.04 1.80 1.60 1dp3A4 ARG 23 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 1dp3A4 ARG 23 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.61 1dp3A4 ARG 23 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1dp3A4 ARG 23 HD3 -0.04 0.02 0.04 -0.04 3.22 3.20 1dp3A4 ARG 24 H -0.01 0.32 -0.35 -0.55 8.46 7.87 1dp3A4 ARG 24 HA -0.01 -0.11 0.62 -0.75 4.34 4.09 1dp3A4 ARG 24 HB2 -0.00 -0.04 0.14 -0.04 1.90 1.96 1dp3A4 ARG 24 HB3 -0.01 0.20 0.28 -0.04 1.80 2.22 1dp3A4 ARG 24 HG2 -0.00 0.06 -0.27 -0.04 1.67 1.41 1dp3A4 ARG 24 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.64 1dp3A4 ARG 24 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1dp3A4 ARG 24 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1dp3A4 ALA 25 H -0.01 0.55 0.11 -0.55 8.40 8.51 1dp3A4 ALA 25 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 1dp3A4 ALA 25 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1dp3A4 GLU 26 H -0.01 0.39 -0.97 -0.55 8.60 7.47 1dp3A4 GLU 26 HA -0.00 0.03 0.62 -0.75 4.29 4.19 1dp3A4 GLU 26 HB2 -0.01 0.20 -0.07 -0.04 2.09 2.18 1dp3A4 GLU 26 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 1dp3A4 GLU 26 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1dp3A4 GLU 26 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1dp3A4 GLY 27 H -0.00 0.46 0.04 -0.55 8.43 8.38 1dp3A4 GLY 27 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1dp3A4 GLY 27 HA3 -0.00 0.08 0.84 -0.51 4.01 4.42 1dp3A4 ALA 28 H -0.00 0.26 0.40 -0.55 8.40 8.51 1dp3A4 ALA 28 HA -0.01 -0.09 0.19 -0.75 4.34 3.67 1dp3A4 ALA 28 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1dp3A4 LYS 29 H -0.01 -0.13 0.02 -0.55 8.42 7.76 1dp3A4 LYS 29 HA -0.00 0.08 0.45 -0.75 4.32 4.09 1dp3A4 LYS 29 HB2 -0.00 0.52 -0.32 -0.04 1.87 2.03 1dp3A4 LYS 29 HB3 -0.00 -0.21 0.08 -0.04 1.79 1.62 1dp3A4 LYS 29 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 1dp3A4 LYS 29 HG3 -0.00 0.06 0.10 -0.04 1.46 1.57 1dp3A4 LYS 29 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1dp3A4 LYS 29 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1dp3A4 LYS 29 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1dp3A4 LYS 29 HE3 -0.00 0.07 0.01 -0.04 2.99 3.04 1dp3A4 SER 30 H -0.01 0.28 0.07 -0.55 8.46 8.26 1dp3A4 SER 30 HA -0.01 0.23 0.89 -0.75 4.49 4.85 1dp3A4 SER 30 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 1dp3A4 SER 30 HB3 -0.01 0.03 0.14 -0.04 3.93 4.06 1dp3A4 THR 31 H -0.01 0.05 -0.33 -0.55 8.28 7.44 1dp3A4 THR 31 HA -0.01 0.20 0.76 -0.75 4.39 4.59 1dp3A4 THR 31 HB -0.01 0.04 -0.04 -0.04 4.32 4.28 1dp3A4 THR 31 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.07 1dp3A4 ASP 32 H -0.01 0.18 -0.50 -0.55 8.40 7.53 1dp3A4 ASP 32 HA -0.00 0.05 0.31 -0.75 4.63 4.23 1dp3A4 ASP 32 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1dp3A4 ASP 32 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.66 1dp3A4 VAL 33 H -0.01 -0.09 -0.80 -0.55 8.24 6.79 1dp3A4 VAL 33 HA -0.01 -0.03 0.25 -0.75 4.13 3.59 1dp3A4 VAL 33 HB -0.02 0.06 -0.04 -0.04 2.12 2.08 1dp3A4 VAL 33 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 1dp3A4 VAL 33 HG23 -0.02 0.00 0.01 -0.04 0.95 0.89 1dp3A4 SER 34 H -0.01 0.07 0.19 -0.55 8.46 8.17 1dp3A4 SER 34 HA 0.03 0.24 0.60 -0.75 4.49 4.60 1dp3A4 SER 34 HB2 0.06 -0.12 0.18 -0.04 3.95 4.03 1dp3A4 SER 34 HB3 0.02 0.37 -0.21 -0.04 3.93 4.08 1dp3A4 PHE 35 H 0.18 0.25 0.17 -0.55 8.34 8.38 1dp3A4 PHE 35 HA -0.03 0.14 0.41 -0.75 4.62 4.39 1dp3A4 PHE 35 HB2 -0.02 0.10 0.18 -0.04 3.15 3.37 1dp3A4 PHE 35 HB3 -0.01 -0.08 0.21 -0.04 3.06 3.14 1dp3A4 PHE 35 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.00 1dp3A4 PHE 35 HE2 0.01 0.17 0.02 -0.04 7.38 7.53 1dp3A4 PHE 35 HZ 0.02 -0.03 -0.02 -0.04 7.32 7.25 1dp3A4 SER 36 H 0.26 0.17 0.03 -0.55 8.46 8.37 1dp3A4 SER 36 HA 0.21 0.05 0.35 -0.75 4.49 4.36 1dp3A4 SER 36 HB2 0.08 -0.05 0.08 -0.04 3.95 4.02 1dp3A4 SER 36 HB3 0.06 0.10 -0.03 -0.04 3.93 4.01 1dp3A4 SER 37 H 0.05 -0.01 -0.64 -0.55 8.46 7.31 1dp3A4 SER 37 HA -0.00 0.12 0.52 -0.75 4.49 4.37 1dp3A4 SER 37 HB2 0.00 -0.13 0.10 -0.04 3.95 3.88 1dp3A4 SER 37 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.91 1dp3A4 ILE 38 H -0.06 0.69 0.18 -0.55 8.25 8.51 1dp3A4 ILE 38 HA -0.12 0.05 0.51 -0.75 4.18 3.86 1dp3A4 ILE 38 HB -0.23 -0.03 0.17 -0.04 1.89 1.76 1dp3A4 ILE 38 HG12 -0.07 -0.01 0.10 -0.04 1.49 1.47 1dp3A4 ILE 38 HG13 -0.10 -0.07 -0.10 -0.04 1.21 0.91 1dp3A4 ILE 38 HG23 -0.25 0.00 -0.01 -0.04 0.93 0.63 1dp3A4 ILE 38 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.71 1dp3A4 SER 39 H -0.17 1.03 -0.08 -0.55 8.46 8.69 1dp3A4 SER 39 HA -0.26 0.02 0.49 -0.75 4.49 3.99 1dp3A4 SER 39 HB2 -0.41 -0.01 -0.05 -0.04 3.95 3.44 1dp3A4 SER 39 HB3 0.07 -0.01 0.10 -0.04 3.93 4.04 1dp3A4 THR 40 H -0.00 0.40 0.00 -0.55 8.28 8.13 1dp3A4 THR 40 HA 0.00 -0.02 0.31 -0.75 4.39 3.93 1dp3A4 THR 40 HB -0.00 0.12 0.09 -0.04 4.32 4.49 1dp3A4 THR 40 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 1dp3A4 MET 41 H -0.07 0.13 -1.11 -0.55 8.47 6.88 1dp3A4 MET 41 HA -0.04 0.06 0.43 -0.75 4.52 4.21 1dp3A4 MET 41 HB2 -0.06 -0.03 0.08 -0.04 2.15 2.09 1dp3A4 MET 41 HB3 -0.08 0.21 0.12 -0.04 2.03 2.24 1dp3A4 MET 41 HG2 -0.14 0.20 0.19 -0.04 2.63 2.83 1dp3A4 MET 41 HG3 -0.11 -0.08 -0.31 -0.04 2.56 2.03 1dp3A4 MET 41 HE3 -0.25 -0.02 0.03 -0.04 2.10 1.82 1dp3A4 LEU 42 H -0.09 0.44 0.05 -0.55 8.37 8.22 1dp3A4 LEU 42 HA -0.04 0.05 0.51 -0.75 4.35 4.11 1dp3A4 LEU 42 HB2 -0.13 0.05 0.16 -0.04 1.64 1.68 1dp3A4 LEU 42 HB3 -0.07 0.17 0.24 -0.04 1.64 1.94 1dp3A4 LEU 42 HG 0.03 -0.04 -0.37 -0.04 1.64 1.22 1dp3A4 LEU 42 HD13 0.09 -0.03 0.04 -0.04 0.93 0.99 1dp3A4 LEU 42 HD23 0.12 0.04 0.02 -0.04 0.89 1.02 1dp3A4 LEU 43 H -0.02 0.48 -0.17 -0.55 8.37 8.11 1dp3A4 LEU 43 HA 0.01 -0.05 0.25 -0.75 4.35 3.81 1dp3A4 LEU 43 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 1dp3A4 LEU 43 HB3 0.00 0.22 0.01 -0.04 1.64 1.83 1dp3A4 LEU 43 HG 0.01 -0.00 0.07 -0.04 1.64 1.67 1dp3A4 LEU 43 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1dp3A4 LEU 43 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1dp3A4 GLU 44 H -0.01 0.31 -0.95 -0.55 8.60 7.40 1dp3A4 GLU 44 HA 0.00 0.04 0.42 -0.75 4.29 3.99 1dp3A4 GLU 44 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1dp3A4 GLU 44 HB3 -0.01 0.40 0.20 -0.04 1.99 2.54 1dp3A4 GLU 44 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.19 1dp3A4 GLU 44 HG3 -0.00 -0.02 -0.10 -0.04 2.34 2.18 1dp3A4 LEU 45 H 0.00 0.64 -0.02 -0.55 8.37 8.45 1dp3A4 LEU 45 HA 0.01 0.16 0.65 -0.75 4.35 4.41 1dp3A4 LEU 45 HB2 0.02 0.11 0.26 -0.04 1.64 1.98 1dp3A4 LEU 45 HB3 0.03 -0.22 0.11 -0.04 1.64 1.51 1dp3A4 LEU 45 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 1dp3A4 LEU 45 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1dp3A4 LEU 45 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1dp3A4 GLY 46 H 0.01 0.30 -0.32 -0.55 8.43 7.88 1dp3A4 GLY 46 HA2 0.02 0.13 0.30 -0.51 4.01 3.95 1dp3A4 GLY 46 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 1dp3A4 LEU 47 H 0.04 0.21 -0.27 -0.55 8.37 7.81 1dp3A4 LEU 47 HA 0.08 -0.04 0.22 -0.75 4.35 3.85 1dp3A4 LEU 47 HB2 0.06 -0.08 -0.01 -0.04 1.64 1.57 1dp3A4 LEU 47 HB3 0.04 -0.00 -0.73 -0.04 1.64 0.90 1dp3A4 LEU 47 HG 0.03 0.14 -0.05 -0.04 1.64 1.72 1dp3A4 LEU 47 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.76 1dp3A4 LEU 47 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1dp3A4 ARG 48 H 0.03 0.21 -0.99 -0.55 8.46 7.15 1dp3A4 ARG 48 HA 0.01 0.11 0.38 -0.75 4.34 4.08 1dp3A4 ARG 48 HB2 0.01 0.04 -0.02 -0.04 1.90 1.88 1dp3A4 ARG 48 HB3 0.01 0.09 0.01 -0.04 1.80 1.87 1dp3A4 ARG 48 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 1dp3A4 ARG 48 HG3 0.01 0.03 -0.17 -0.04 1.67 1.51 1dp3A4 ARG 48 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1dp3A4 ARG 48 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1dp3A4 VAL 49 H 0.03 0.15 -0.18 -0.55 8.24 7.69 1dp3A4 VAL 49 HA 0.02 0.12 0.32 -0.75 4.13 3.84 1dp3A4 VAL 49 HB 0.05 -0.18 0.11 -0.04 2.12 2.07 1dp3A4 VAL 49 HG13 0.04 0.02 -0.08 -0.04 0.97 0.92 1dp3A4 VAL 49 HG23 0.02 0.03 0.08 -0.04 0.95 1.04 1dp3A4 TYR 50 H 0.15 0.06 -0.14 -0.55 8.29 7.81 1dp3A4 TYR 50 HA -0.01 0.08 0.31 -0.75 4.56 4.18 1dp3A4 TYR 50 HB2 -0.02 0.01 0.09 -0.04 3.06 3.09 1dp3A4 TYR 50 HB3 -0.02 -0.05 0.03 -0.04 2.98 2.90 1dp3A4 TYR 50 HD2 -0.02 -0.03 -0.02 -0.04 7.15 7.04 1dp3A4 TYR 50 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.68 1dp3A4 GLU 51 H -0.02 0.22 -0.36 -0.55 8.60 7.89 1dp3A4 GLU 51 HA -0.41 -0.00 0.32 -0.75 4.29 3.44 1dp3A4 GLU 51 HB2 -0.06 0.16 0.15 -0.04 2.09 2.30 1dp3A4 GLU 51 HB3 -0.06 0.06 -0.02 -0.04 1.99 1.93 1dp3A4 GLU 51 HG2 -0.17 0.00 0.06 -0.04 2.34 2.18 1dp3A4 GLU 51 HG3 -0.07 -0.08 0.01 -0.04 2.34 2.16 1dp3A4 ALA 52 H -0.05 0.42 -0.48 -0.55 8.40 7.74 1dp3A4 ALA 52 HA -0.04 -0.03 0.48 -0.75 4.34 4.00 1dp3A4 ALA 52 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 1dp3A4 GLN 53 H -0.02 0.66 0.08 -0.55 8.47 8.64 1dp3A4 GLN 53 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1dp3A4 GLN 53 HB2 0.03 0.11 0.14 -0.04 2.15 2.39 1dp3A4 GLN 53 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 1dp3A4 GLN 53 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1dp3A4 GLN 53 HG3 0.03 -0.02 -0.06 -0.04 2.39 2.30 1dp3A4 GLN 53 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1dp3A4 GLN 53 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1dp3A4 MET 54 H -0.12 0.26 -0.64 -0.55 8.47 7.43 1dp3A4 MET 54 HA -0.05 0.10 0.67 -0.75 4.52 4.48 1dp3A4 MET 54 HB2 -0.11 -0.07 0.15 -0.04 2.15 2.08 1dp3A4 MET 54 HB3 -0.17 -0.05 0.00 -0.04 2.03 1.77 1dp3A4 MET 54 HG2 -0.36 0.13 0.08 -0.04 2.63 2.43 1dp3A4 MET 54 HG3 -0.16 0.25 -0.21 -0.04 2.56 2.41 1dp3A4 MET 54 HE3 -0.09 -0.00 0.04 -0.04 2.10 2.01 1dp3A4 GLU 55 H -0.05 0.56 -0.45 -0.55 8.60 8.12 1dp3A4 GLU 55 HA -0.04 0.04 0.58 -0.75 4.29 4.12 1dp3A4 GLU 55 HB2 -0.07 0.10 -0.35 -0.04 2.09 1.73 1dp3A4 GLU 55 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 1dp3A4 GLU 55 HG2 -0.03 -0.08 0.19 -0.04 2.34 2.38 1dp3A4 GLU 55 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1dp3A4 ARG 56 H -0.02 0.13 0.06 -0.55 8.46 8.08 1dp3A4 ARG 56 HA -0.01 0.27 0.69 -0.75 4.34 4.52 1dp3A4 ARG 56 HB2 -0.01 0.01 0.07 -0.04 1.90 1.92 1dp3A4 ARG 56 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.73 1dp3A4 ARG 56 HG2 -0.01 0.01 0.06 -0.04 1.67 1.68 1dp3A4 ARG 56 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.72 1dp3A4 ARG 56 HD2 -0.01 0.00 0.03 -0.04 3.22 3.21 1dp3A4 ARG 56 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20