============================================================================= 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 11.688 -12.861 -0.121 -99.200 -91.000 TYR 13 0.840 0.090 -4.592 -6.731 -99.200 -91.000 PHE 34 1.000 6.857 -1.046 -2.147 -99.200 -91.000 TYR 49 0.840 -2.507 2.541 4.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp3A12 ALA 2 HA 0.02 -0.00 0.19 -0.75 4.34 3.79 1dp3A12 ALA 2 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1dp3A12 LYS 3 H 0.01 0.12 -0.01 -0.55 8.42 7.99 1dp3A12 LYS 3 HA -0.03 0.11 0.56 -0.75 4.32 4.21 1dp3A12 LYS 3 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1dp3A12 LYS 3 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.87 1dp3A12 LYS 3 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1dp3A12 LYS 3 HG3 -0.05 0.05 0.02 -0.04 1.46 1.43 1dp3A12 LYS 3 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1dp3A12 LYS 3 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1dp3A12 LYS 3 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.87 1dp3A12 LYS 3 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1dp3A12 VAL 4 H 0.10 0.42 -0.35 -0.55 8.24 7.86 1dp3A12 VAL 4 HA 0.06 -0.06 0.25 -0.75 4.13 3.63 1dp3A12 VAL 4 HB 0.08 0.02 0.05 -0.04 2.12 2.23 1dp3A12 VAL 4 HG13 0.24 0.01 -0.08 -0.04 0.97 1.10 1dp3A12 VAL 4 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1dp3A12 GLN 5 H 0.05 0.02 0.13 -0.55 8.47 8.12 1dp3A12 GLN 5 HA 0.06 0.06 0.42 -0.75 4.36 4.14 1dp3A12 GLN 5 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 1dp3A12 GLN 5 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1dp3A12 GLN 5 HG2 0.03 -0.01 0.05 -0.04 2.40 2.42 1dp3A12 GLN 5 HG3 0.04 0.09 0.04 -0.04 2.39 2.51 1dp3A12 GLN 5 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1dp3A12 GLN 5 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1dp3A12 ALA 6 H 0.07 0.06 0.11 -0.55 8.40 8.10 1dp3A12 ALA 6 HA 0.08 0.01 0.36 -0.75 4.34 4.04 1dp3A12 ALA 6 HB3 0.05 -0.04 -0.09 -0.04 1.41 1.29 1dp3A12 TYR 7 H 0.18 0.00 0.00 -0.55 8.29 7.92 1dp3A12 TYR 7 HA 0.02 0.21 0.54 -0.75 4.56 4.56 1dp3A12 TYR 7 HB2 0.01 0.12 -0.05 -0.04 3.06 3.10 1dp3A12 TYR 7 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.86 1dp3A12 TYR 7 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 1dp3A12 TYR 7 HE2 0.01 0.02 0.03 -0.04 6.85 6.86 1dp3A12 VAL 8 H -0.76 0.15 0.06 -0.55 8.24 7.13 1dp3A12 VAL 8 HA -0.09 0.01 0.36 -0.75 4.13 3.66 1dp3A12 VAL 8 HB 0.16 0.20 -0.25 -0.04 2.12 2.18 1dp3A12 VAL 8 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1dp3A12 VAL 8 HG23 0.26 0.01 -0.03 -0.04 0.95 1.14 1dp3A12 SER 9 H 0.08 0.23 0.38 -0.55 8.46 8.60 1dp3A12 SER 9 HA -0.01 0.12 0.85 -0.75 4.49 4.70 1dp3A12 SER 9 HB2 0.08 -0.00 0.08 -0.04 3.95 4.06 1dp3A12 SER 9 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 1dp3A12 ASP 10 H 0.02 0.11 0.05 -0.55 8.40 8.03 1dp3A12 ASP 10 HA 0.06 0.20 0.38 -0.75 4.63 4.51 1dp3A12 ASP 10 HB2 0.04 -0.09 0.21 -0.04 2.71 2.83 1dp3A12 ASP 10 HB3 0.05 0.03 0.20 -0.04 2.70 2.93 1dp3A12 GLU 11 H 0.08 0.22 0.14 -0.55 8.60 8.49 1dp3A12 GLU 11 HA 0.32 0.12 0.42 -0.75 4.29 4.39 1dp3A12 GLU 11 HB2 0.11 0.03 0.11 -0.04 2.09 2.30 1dp3A12 GLU 11 HB3 0.09 0.06 0.14 -0.04 1.99 2.24 1dp3A12 GLU 11 HG2 0.08 -0.14 -0.02 -0.04 2.34 2.22 1dp3A12 GLU 11 HG3 0.07 0.07 -0.07 -0.04 2.34 2.37 1dp3A12 ILE 12 H 0.08 0.03 -0.60 -0.55 8.25 7.21 1dp3A12 ILE 12 HA 0.09 0.06 0.28 -0.75 4.18 3.86 1dp3A12 ILE 12 HB 0.02 -0.04 -0.08 -0.04 1.89 1.74 1dp3A12 ILE 12 HG12 0.04 -0.08 -0.00 -0.04 1.49 1.41 1dp3A12 ILE 12 HG13 -0.00 0.06 -0.01 -0.04 1.21 1.22 1dp3A12 ILE 12 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.67 1dp3A12 ILE 12 HD13 0.03 0.02 -0.03 -0.04 0.88 0.87 1dp3A12 VAL 13 H 0.10 0.41 -0.58 -0.55 8.24 7.62 1dp3A12 VAL 13 HA 0.19 -0.02 0.29 -0.75 4.13 3.83 1dp3A12 VAL 13 HB 0.08 -0.04 0.03 -0.04 2.12 2.15 1dp3A12 VAL 13 HG13 0.17 0.08 0.04 -0.04 0.97 1.22 1dp3A12 VAL 13 HG23 -0.33 -0.01 -0.01 -0.04 0.95 0.56 1dp3A12 TYR 14 H 0.17 0.35 -0.28 -0.55 8.29 7.98 1dp3A12 TYR 14 HA 0.11 0.02 0.40 -0.75 4.56 4.34 1dp3A12 TYR 14 HB2 0.06 0.08 0.18 -0.04 3.06 3.35 1dp3A12 TYR 14 HB3 0.06 0.02 0.00 -0.04 2.98 3.02 1dp3A12 TYR 14 HD2 0.05 0.09 0.10 -0.04 7.15 7.35 1dp3A12 TYR 14 HE2 0.03 0.00 0.01 -0.04 6.85 6.85 1dp3A12 LYS 15 H 0.24 0.22 -0.03 -0.55 8.42 8.29 1dp3A12 LYS 15 HA 0.15 0.02 0.32 -0.75 4.32 4.06 1dp3A12 LYS 15 HB2 0.15 -0.02 0.13 -0.04 1.87 2.09 1dp3A12 LYS 15 HB3 0.16 0.02 -0.02 -0.04 1.79 1.91 1dp3A12 LYS 15 HG2 0.31 -0.00 -0.03 -0.04 1.46 1.70 1dp3A12 LYS 15 HG3 0.16 -0.00 0.08 -0.04 1.46 1.66 1dp3A12 LYS 15 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.73 1dp3A12 LYS 15 HD3 0.07 0.06 0.01 -0.04 1.68 1.78 1dp3A12 LYS 15 HE2 0.07 0.02 -0.00 -0.04 2.99 3.05 1dp3A12 LYS 15 HE3 0.13 -0.08 0.04 -0.04 2.99 3.05 1dp3A12 ILE 16 H 0.08 0.44 -0.63 -0.55 8.25 7.59 1dp3A12 ILE 16 HA 0.02 0.00 0.45 -0.75 4.18 3.90 1dp3A12 ILE 16 HB -0.14 0.14 0.20 -0.04 1.89 2.05 1dp3A12 ILE 16 HG12 -0.08 0.25 -0.03 -0.04 1.49 1.59 1dp3A12 ILE 16 HG13 -0.32 -0.07 -0.11 -0.04 1.21 0.67 1dp3A12 ILE 16 HG23 -0.31 -0.02 -0.02 -0.04 0.93 0.54 1dp3A12 ILE 16 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 1dp3A12 ASN 17 H 0.21 0.55 0.17 -0.55 8.53 8.90 1dp3A12 ASN 17 HA 0.18 -0.11 0.32 -0.75 4.76 4.40 1dp3A12 ASN 17 HB2 0.17 0.18 0.25 -0.04 2.88 3.44 1dp3A12 ASN 17 HB3 0.11 0.03 -0.02 -0.04 2.79 2.87 1dp3A12 ASN 17 HD21 -0.09 0.05 0.02 -0.04 7.03 6.97 1dp3A12 ASN 17 HD22 -0.15 -0.03 0.03 -0.04 7.74 7.55 1dp3A12 LYS 18 H 0.13 0.36 -0.96 -0.55 8.42 7.39 1dp3A12 LYS 18 HA 0.08 0.01 0.36 -0.75 4.32 4.01 1dp3A12 LYS 18 HB2 0.12 0.22 0.08 -0.04 1.87 2.25 1dp3A12 LYS 18 HB3 0.08 -0.04 0.12 -0.04 1.79 1.91 1dp3A12 LYS 18 HG2 0.05 0.00 -0.02 -0.04 1.46 1.45 1dp3A12 LYS 18 HG3 0.08 -0.04 -0.02 -0.04 1.46 1.44 1dp3A12 LYS 18 HD2 0.13 0.08 -0.26 -0.04 1.69 1.60 1dp3A12 LYS 18 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.66 1dp3A12 LYS 18 HE2 0.08 -0.00 -0.07 -0.04 2.99 2.96 1dp3A12 LYS 18 HE3 0.12 -0.06 -0.12 -0.04 2.99 2.89 1dp3A12 ILE 19 H 0.12 0.34 0.13 -0.55 8.25 8.29 1dp3A12 ILE 19 HA 0.06 0.02 0.35 -0.75 4.18 3.86 1dp3A12 ILE 19 HB 0.21 0.07 0.20 -0.04 1.89 2.33 1dp3A12 ILE 19 HG12 0.18 -0.02 -0.00 -0.04 1.49 1.61 1dp3A12 ILE 19 HG13 0.08 -0.02 0.03 -0.04 1.21 1.25 1dp3A12 ILE 19 HG23 0.11 0.05 -0.02 -0.04 0.93 1.02 1dp3A12 ILE 19 HD13 0.02 0.01 0.04 -0.04 0.88 0.90 1dp3A12 VAL 20 H 0.08 0.44 -0.36 -0.55 8.24 7.85 1dp3A12 VAL 20 HA 0.04 -0.05 0.36 -0.75 4.13 3.73 1dp3A12 VAL 20 HB 0.08 0.10 -0.02 -0.04 2.12 2.24 1dp3A12 VAL 20 HG13 0.06 -0.10 -0.16 -0.04 0.97 0.73 1dp3A12 VAL 20 HG23 0.04 0.00 -0.08 -0.04 0.95 0.87 1dp3A12 GLU 21 H 0.06 0.63 -0.09 -0.55 8.60 8.66 1dp3A12 GLU 21 HA 0.04 -0.10 0.37 -0.75 4.29 3.85 1dp3A12 GLU 21 HB2 0.06 0.41 0.35 -0.04 2.09 2.86 1dp3A12 GLU 21 HB3 0.04 0.00 0.11 -0.04 1.99 2.10 1dp3A12 GLU 21 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1dp3A12 GLU 21 HG3 0.03 -0.09 0.10 -0.04 2.34 2.34 1dp3A12 ARG 22 H 0.04 0.42 -0.35 -0.55 8.46 8.01 1dp3A12 ARG 22 HA 0.02 -0.02 0.30 -0.75 4.34 3.88 1dp3A12 ARG 22 HB2 0.03 0.31 0.17 -0.04 1.90 2.36 1dp3A12 ARG 22 HB3 0.02 -0.05 -0.00 -0.04 1.80 1.73 1dp3A12 ARG 22 HG2 0.02 -0.06 0.02 -0.04 1.67 1.62 1dp3A12 ARG 22 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 1dp3A12 ARG 22 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1dp3A12 ARG 22 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1dp3A12 ARG 23 H 0.03 0.39 -0.17 -0.55 8.46 8.16 1dp3A12 ARG 23 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 1dp3A12 ARG 23 HB2 0.03 0.23 0.23 -0.04 1.90 2.34 1dp3A12 ARG 23 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 1dp3A12 ARG 23 HG2 0.02 -0.07 0.00 -0.04 1.67 1.58 1dp3A12 ARG 23 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 1dp3A12 ARG 23 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 1dp3A12 ARG 23 HD3 0.02 0.05 0.03 -0.04 3.22 3.29 1dp3A12 ARG 24 H 0.02 0.28 -0.04 -0.55 8.46 8.16 1dp3A12 ARG 24 HA 0.01 -0.06 0.61 -0.75 4.34 4.14 1dp3A12 ARG 24 HB2 0.02 -0.03 0.16 -0.04 1.90 2.01 1dp3A12 ARG 24 HB3 0.02 0.04 0.11 -0.04 1.80 1.92 1dp3A12 ARG 24 HG2 0.01 -0.03 0.02 -0.04 1.67 1.64 1dp3A12 ARG 24 HG3 0.01 0.02 0.12 -0.04 1.67 1.78 1dp3A12 ARG 24 HD2 0.01 0.27 0.12 -0.04 3.22 3.58 1dp3A12 ARG 24 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1dp3A12 ALA 25 H 0.02 0.80 0.06 -0.55 8.40 8.74 1dp3A12 ALA 25 HA 0.01 -0.05 0.32 -0.75 4.34 3.86 1dp3A12 ALA 25 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 1dp3A12 GLU 26 H 0.01 0.44 -0.68 -0.55 8.60 7.83 1dp3A12 GLU 26 HA 0.01 0.01 0.57 -0.75 4.29 4.13 1dp3A12 GLU 26 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 1dp3A12 GLU 26 HB3 0.01 0.25 0.16 -0.04 1.99 2.37 1dp3A12 GLU 26 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 1dp3A12 GLU 26 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 1dp3A12 GLY 27 H 0.01 0.24 0.10 -0.55 8.43 8.23 1dp3A12 GLY 27 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1dp3A12 GLY 27 HA3 0.01 0.13 0.97 -0.51 4.01 4.60 1dp3A12 ALA 28 H 0.01 0.15 0.31 -0.55 8.40 8.32 1dp3A12 ALA 28 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1dp3A12 ALA 28 HB3 0.01 0.05 -0.05 -0.04 1.41 1.37 1dp3A12 LYS 29 H 0.01 0.15 0.02 -0.55 8.42 8.04 1dp3A12 LYS 29 HA 0.01 0.17 0.72 -0.75 4.32 4.46 1dp3A12 LYS 29 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 1dp3A12 LYS 29 HB3 0.01 -0.01 0.13 -0.04 1.79 1.87 1dp3A12 LYS 29 HG2 0.01 0.27 -0.40 -0.04 1.46 1.30 1dp3A12 LYS 29 HG3 0.01 0.03 -0.56 -0.04 1.46 0.90 1dp3A12 LYS 29 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 1dp3A12 LYS 29 HD3 0.01 0.03 -0.10 -0.04 1.68 1.57 1dp3A12 LYS 29 HE2 0.00 0.04 -0.05 -0.04 2.99 2.95 1dp3A12 LYS 29 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1dp3A12 SER 30 H 0.01 0.24 0.03 -0.55 8.46 8.20 1dp3A12 SER 30 HA 0.01 0.21 0.83 -0.75 4.49 4.79 1dp3A12 SER 30 HB2 0.01 -0.13 0.05 -0.04 3.95 3.83 1dp3A12 SER 30 HB3 0.01 0.16 -0.01 -0.04 3.93 4.04 1dp3A12 THR 31 H 0.01 0.22 0.14 -0.55 8.28 8.09 1dp3A12 THR 31 HA 0.01 0.13 0.38 -0.75 4.39 4.16 1dp3A12 THR 31 HB 0.01 0.02 0.00 -0.04 4.32 4.31 1dp3A12 THR 31 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1dp3A12 ASP 32 H 0.01 -0.05 -0.67 -0.55 8.40 7.14 1dp3A12 ASP 32 HA 0.00 0.04 0.28 -0.75 4.63 4.20 1dp3A12 ASP 32 HB2 0.01 -0.08 0.01 -0.04 2.71 2.61 1dp3A12 ASP 32 HB3 0.01 0.05 -0.10 -0.04 2.70 2.61 1dp3A12 VAL 33 H 0.01 0.29 -0.35 -0.55 8.24 7.64 1dp3A12 VAL 33 HA 0.01 0.12 0.88 -0.75 4.13 4.39 1dp3A12 VAL 33 HB 0.02 0.01 -0.09 -0.04 2.12 2.02 1dp3A12 VAL 33 HG13 0.02 0.03 0.03 -0.04 0.97 1.01 1dp3A12 VAL 33 HG23 0.03 -0.02 0.05 -0.04 0.95 0.96 1dp3A12 SER 34 H 0.02 0.17 0.22 -0.55 8.46 8.33 1dp3A12 SER 34 HA 0.06 0.14 0.33 -0.75 4.49 4.27 1dp3A12 SER 34 HB2 0.04 0.24 0.27 -0.04 3.95 4.45 1dp3A12 SER 34 HB3 0.03 0.06 -0.58 -0.04 3.93 3.40 1dp3A12 PHE 35 H 0.19 0.23 0.15 -0.55 8.34 8.36 1dp3A12 PHE 35 HA -0.02 0.12 0.45 -0.75 4.62 4.43 1dp3A12 PHE 35 HB2 -0.02 0.07 0.17 -0.04 3.15 3.33 1dp3A12 PHE 35 HB3 -0.02 -0.09 0.21 -0.04 3.06 3.13 1dp3A12 PHE 35 HD2 -0.03 -0.02 0.00 -0.04 7.28 7.20 1dp3A12 PHE 35 HE2 -0.06 0.17 0.08 -0.04 7.38 7.53 1dp3A12 PHE 35 HZ -0.08 -0.03 0.06 -0.04 7.32 7.23 1dp3A12 SER 36 H 0.18 0.16 0.05 -0.55 8.46 8.30 1dp3A12 SER 36 HA -0.10 0.09 0.38 -0.75 4.49 4.10 1dp3A12 SER 36 HB2 0.11 0.01 0.10 -0.04 3.95 4.13 1dp3A12 SER 36 HB3 0.04 0.03 -0.01 -0.04 3.93 3.95 1dp3A12 SER 37 H 0.00 -0.09 -0.87 -0.55 8.46 6.95 1dp3A12 SER 37 HA -0.02 0.14 0.44 -0.75 4.49 4.30 1dp3A12 SER 37 HB2 0.00 0.11 -0.16 -0.04 3.95 3.87 1dp3A12 SER 37 HB3 0.00 -0.22 -0.11 -0.04 3.93 3.56 1dp3A12 ILE 38 H -0.04 0.35 0.06 -0.55 8.25 8.07 1dp3A12 ILE 38 HA -0.05 0.08 0.40 -0.75 4.18 3.85 1dp3A12 ILE 38 HB -0.05 0.24 0.26 -0.04 1.89 2.30 1dp3A12 ILE 38 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1dp3A12 ILE 38 HG13 0.01 0.04 0.03 -0.04 1.21 1.25 1dp3A12 ILE 38 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 1dp3A12 ILE 38 HD13 -0.00 -0.03 0.12 -0.04 0.88 0.92 1dp3A12 SER 39 H -0.20 0.44 -0.21 -0.55 8.46 7.94 1dp3A12 SER 39 HA -0.25 -0.02 0.32 -0.75 4.49 3.78 1dp3A12 SER 39 HB2 -0.31 0.22 0.14 -0.04 3.95 3.97 1dp3A12 SER 39 HB3 -0.24 -0.02 -0.07 -0.04 3.93 3.56 1dp3A12 THR 40 H -0.11 0.31 -0.55 -0.55 8.28 7.38 1dp3A12 THR 40 HA -0.07 -0.02 0.34 -0.75 4.39 3.89 1dp3A12 THR 40 HB -0.06 0.25 0.24 -0.04 4.32 4.72 1dp3A12 THR 40 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 1dp3A12 MET 41 H -0.07 0.31 -0.01 -0.55 8.47 8.16 1dp3A12 MET 41 HA -0.05 0.01 0.33 -0.75 4.52 4.06 1dp3A12 MET 41 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.09 1dp3A12 MET 41 HB3 -0.04 0.00 0.12 -0.04 2.03 2.08 1dp3A12 MET 41 HG2 -0.07 0.07 0.17 -0.04 2.63 2.76 1dp3A12 MET 41 HG3 -0.10 0.07 0.00 -0.04 2.56 2.49 1dp3A12 MET 41 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 1dp3A12 LEU 42 H -0.15 0.41 -0.63 -0.55 8.37 7.45 1dp3A12 LEU 42 HA -0.23 -0.03 0.41 -0.75 4.35 3.75 1dp3A12 LEU 42 HB2 -0.28 0.25 0.15 -0.04 1.64 1.73 1dp3A12 LEU 42 HB3 -0.29 -0.05 0.06 -0.04 1.64 1.32 1dp3A12 LEU 42 HG -0.79 -0.02 -0.01 -0.04 1.64 0.78 1dp3A12 LEU 42 HD13 -0.59 0.00 -0.16 -0.04 0.93 0.14 1dp3A12 LEU 42 HD23 -0.79 -0.03 -0.07 -0.04 0.89 -0.04 1dp3A12 LEU 43 H -0.14 0.99 0.21 -0.55 8.37 8.89 1dp3A12 LEU 43 HA -0.08 -0.06 0.45 -0.75 4.35 3.90 1dp3A12 LEU 43 HB2 -0.10 -0.04 0.12 -0.04 1.64 1.58 1dp3A12 LEU 43 HB3 -0.08 0.10 0.18 -0.04 1.64 1.80 1dp3A12 LEU 43 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 1dp3A12 LEU 43 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1dp3A12 LEU 43 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 1dp3A12 GLU 44 H -0.07 0.66 -0.07 -0.55 8.60 8.57 1dp3A12 GLU 44 HA -0.03 0.01 0.36 -0.75 4.29 3.87 1dp3A12 GLU 44 HB2 -0.04 0.11 0.06 -0.04 2.09 2.17 1dp3A12 GLU 44 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 1dp3A12 GLU 44 HG2 -0.03 -0.03 0.00 -0.04 2.34 2.25 1dp3A12 GLU 44 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.27 1dp3A12 LEU 45 H -0.06 0.28 -0.82 -0.55 8.37 7.23 1dp3A12 LEU 45 HA -0.01 0.13 0.73 -0.75 4.35 4.44 1dp3A12 LEU 45 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.63 1dp3A12 LEU 45 HB3 -0.04 0.40 0.22 -0.04 1.64 2.18 1dp3A12 LEU 45 HG -0.01 -0.10 -0.31 -0.04 1.64 1.19 1dp3A12 LEU 45 HD13 0.02 -0.05 0.12 -0.04 0.93 0.98 1dp3A12 LEU 45 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1dp3A12 GLY 46 H -0.04 0.64 -0.19 -0.55 8.43 8.29 1dp3A12 GLY 46 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 1dp3A12 GLY 46 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 1dp3A12 LEU 47 H -0.06 0.47 -0.14 -0.55 8.37 8.08 1dp3A12 LEU 47 HA 0.01 -0.05 0.22 -0.75 4.35 3.77 1dp3A12 LEU 47 HB2 0.11 -0.03 0.18 -0.04 1.64 1.87 1dp3A12 LEU 47 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1dp3A12 LEU 47 HG -0.00 -0.04 -0.11 -0.04 1.64 1.44 1dp3A12 LEU 47 HD13 -0.06 0.00 -0.17 -0.04 0.93 0.66 1dp3A12 LEU 47 HD23 0.01 0.04 -0.39 -0.04 0.89 0.51 1dp3A12 ARG 48 H 0.03 0.30 -0.55 -0.55 8.46 7.68 1dp3A12 ARG 48 HA 0.04 0.15 0.58 -0.75 4.34 4.35 1dp3A12 ARG 48 HB2 0.02 0.21 0.23 -0.04 1.90 2.32 1dp3A12 ARG 48 HB3 0.02 -0.10 0.20 -0.04 1.80 1.87 1dp3A12 ARG 48 HG2 0.02 0.02 0.10 -0.04 1.67 1.76 1dp3A12 ARG 48 HG3 0.01 0.08 0.11 -0.04 1.67 1.83 1dp3A12 ARG 48 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1dp3A12 ARG 48 HD3 0.01 -0.04 0.05 -0.04 3.22 3.20 1dp3A12 VAL 49 H 0.04 0.21 0.11 -0.55 8.24 8.06 1dp3A12 VAL 49 HA 0.02 0.10 0.35 -0.75 4.13 3.85 1dp3A12 VAL 49 HB 0.03 0.03 0.14 -0.04 2.12 2.28 1dp3A12 VAL 49 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.88 1dp3A12 VAL 49 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1dp3A12 TYR 50 H 0.16 -0.02 -0.90 -0.55 8.29 6.97 1dp3A12 TYR 50 HA -0.00 0.10 0.42 -0.75 4.56 4.32 1dp3A12 TYR 50 HB2 -0.01 0.02 -0.02 -0.04 3.06 3.01 1dp3A12 TYR 50 HB3 -0.01 -0.09 -0.06 -0.04 2.98 2.78 1dp3A12 TYR 50 HD2 -0.01 0.03 -0.14 -0.04 7.15 7.00 1dp3A12 TYR 50 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 1dp3A12 GLU 51 H 0.20 0.40 -0.19 -0.55 8.60 8.46 1dp3A12 GLU 51 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 1dp3A12 GLU 51 HB2 0.15 0.28 0.27 -0.04 2.09 2.75 1dp3A12 GLU 51 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 1dp3A12 GLU 51 HG2 0.08 -0.05 0.10 -0.04 2.34 2.44 1dp3A12 GLU 51 HG3 0.11 -0.06 0.05 -0.04 2.34 2.40 1dp3A12 ALA 52 H 0.00 0.12 -1.00 -0.55 8.40 6.97 1dp3A12 ALA 52 HA -0.01 0.06 0.46 -0.75 4.34 4.10 1dp3A12 ALA 52 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1dp3A12 GLN 53 H -0.08 0.31 -0.04 -0.55 8.47 8.12 1dp3A12 GLN 53 HA -0.05 0.03 0.35 -0.75 4.36 3.95 1dp3A12 GLN 53 HB2 -0.09 -0.04 0.08 -0.04 2.15 2.07 1dp3A12 GLN 53 HB3 -0.11 0.02 0.19 -0.04 2.02 2.09 1dp3A12 GLN 53 HG2 -0.24 0.26 0.12 -0.04 2.40 2.49 1dp3A12 GLN 53 HG3 -0.15 0.02 -0.28 -0.04 2.39 1.94 1dp3A12 GLN 53 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.77 1dp3A12 GLN 53 HE22 -0.15 -0.06 -0.00 -0.04 7.69 7.44 1dp3A12 MET 54 H -0.09 0.08 -0.68 -0.55 8.47 7.24 1dp3A12 MET 54 HA -0.05 0.00 0.44 -0.75 4.52 4.16 1dp3A12 MET 54 HB2 -0.06 0.08 0.02 -0.04 2.15 2.16 1dp3A12 MET 54 HB3 -0.02 -0.05 -0.01 -0.04 2.03 1.91 1dp3A12 MET 54 HG2 -0.10 -0.02 -0.05 -0.04 2.63 2.42 1dp3A12 MET 54 HG3 -0.05 -0.07 0.01 -0.04 2.56 2.41 1dp3A12 MET 54 HE3 0.00 -0.02 -0.00 -0.04 2.10 2.03 1dp3A12 GLU 55 H -0.03 0.48 -0.30 -0.55 8.60 8.20 1dp3A12 GLU 55 HA -0.01 0.01 0.75 -0.75 4.29 4.28 1dp3A12 GLU 55 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1dp3A12 GLU 55 HB3 -0.01 0.11 0.10 -0.04 1.99 2.16 1dp3A12 GLU 55 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1dp3A12 GLU 55 HG3 -0.00 -0.09 0.13 -0.04 2.34 2.34 1dp3A12 ARG 56 H -0.01 -0.01 0.06 -0.55 8.46 7.95 1dp3A12 ARG 56 HA -0.01 0.09 0.15 -0.75 4.34 3.81 1dp3A12 ARG 56 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.93 1dp3A12 ARG 56 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 1dp3A12 ARG 56 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 1dp3A12 ARG 56 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 1dp3A12 ARG 56 HD2 -0.01 -0.01 0.07 -0.04 3.22 3.24 1dp3A12 ARG 56 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20