============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 3.844 2.354 -9.643 -99.200 -91.000 TYR 10 0.840 6.184 4.022 -7.352 -99.200 -91.000 PHE 52 1.000 31.289 16.097 37.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dipA4 MET 1 H 0.00 0.00 0.10 -0.55 8.47 8.02 1dipA4 MET 1 HA 0.00 -0.13 0.23 -0.75 4.52 3.86 1dipA4 MET 1 HB2 0.00 0.07 0.00 -0.04 2.15 2.18 1dipA4 MET 1 HB3 0.01 -0.13 0.02 -0.04 2.03 1.88 1dipA4 MET 1 HG2 0.01 -0.00 0.07 -0.04 2.63 2.67 1dipA4 MET 1 HG3 0.01 0.06 0.04 -0.04 2.56 2.63 1dipA4 MET 1 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1dipA4 ASP 2 H -0.01 -0.18 0.16 -0.55 8.40 7.82 1dipA4 ASP 2 HA -0.03 0.11 0.33 -0.75 4.63 4.29 1dipA4 ASP 2 HB2 -0.02 -0.04 -0.49 -0.04 2.71 2.12 1dipA4 ASP 2 HB3 -0.03 -0.01 -0.06 -0.04 2.70 2.56 1dipA4 LEU 3 H -0.03 -0.00 0.20 -0.55 8.37 7.99 1dipA4 LEU 3 HA -0.14 0.28 0.76 -0.75 4.35 4.50 1dipA4 LEU 3 HB2 -0.05 0.09 0.07 -0.04 1.64 1.71 1dipA4 LEU 3 HB3 -0.03 -0.05 0.15 -0.04 1.64 1.67 1dipA4 LEU 3 HG -0.26 -0.06 0.04 -0.04 1.64 1.32 1dipA4 LEU 3 HD13 -0.06 0.03 0.02 -0.04 0.93 0.87 1dipA4 LEU 3 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1dipA4 VAL 4 H -0.01 0.01 0.15 -0.55 8.24 7.84 1dipA4 VAL 4 HA 0.28 0.09 0.47 -0.75 4.13 4.21 1dipA4 VAL 4 HB 0.16 0.20 0.14 -0.04 2.12 2.58 1dipA4 VAL 4 HG13 0.09 -0.00 0.10 -0.04 0.97 1.12 1dipA4 VAL 4 HG23 0.04 -0.04 -0.03 -0.04 0.95 0.88 1dipA4 LYS 5 H -0.04 -0.04 -0.59 -0.55 8.42 7.19 1dipA4 LYS 5 HA 0.02 0.13 0.42 -0.75 4.32 4.14 1dipA4 LYS 5 HB2 -0.01 0.08 0.09 -0.04 1.87 1.98 1dipA4 LYS 5 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.69 1dipA4 LYS 5 HG2 -0.02 -0.22 -0.16 -0.04 1.46 1.01 1dipA4 LYS 5 HG3 -0.06 0.19 -0.40 -0.04 1.46 1.15 1dipA4 LYS 5 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1dipA4 LYS 5 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1dipA4 LYS 5 HE2 -0.05 0.07 -0.11 -0.04 2.99 2.86 1dipA4 LYS 5 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.82 1dipA4 ASN 6 H -0.22 0.21 -0.89 -0.55 8.53 7.07 1dipA4 ASN 6 HA -0.12 0.22 0.79 -0.75 4.76 4.90 1dipA4 ASN 6 HB2 -0.33 0.25 0.23 -0.04 2.88 2.98 1dipA4 ASN 6 HB3 -0.35 -0.05 0.07 -0.04 2.79 2.43 1dipA4 ASN 6 HD21 -0.15 -0.05 0.07 -0.04 7.03 6.87 1dipA4 ASN 6 HD22 -0.09 -0.00 0.03 -0.04 7.74 7.63 1dipA4 HIS 7 H -0.85 0.22 0.14 -0.55 8.41 7.37 1dipA4 HIS 7 HA -0.35 0.18 0.63 -0.75 4.63 4.33 1dipA4 HIS 7 HB2 -2.28 -0.02 0.06 -0.04 3.26 0.97 1dipA4 HIS 7 HB3 -0.56 0.07 0.10 -0.04 3.20 2.77 1dipA4 HIS 7 HD2 -0.30 -0.01 0.08 -0.04 6.97 6.70 1dipA4 HIS 7 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 1dipA4 LEU 8 H 0.12 0.22 -0.30 -0.55 8.37 7.86 1dipA4 LEU 8 HA 0.45 -0.25 0.31 -0.75 4.35 4.11 1dipA4 LEU 8 HB2 0.11 0.04 -0.13 -0.04 1.64 1.62 1dipA4 LEU 8 HB3 0.15 0.10 -0.02 -0.04 1.64 1.83 1dipA4 LEU 8 HG 0.03 -0.08 -0.36 -0.04 1.64 1.20 1dipA4 LEU 8 HD13 0.01 0.04 -0.57 -0.04 0.93 0.37 1dipA4 LEU 8 HD23 0.03 0.07 -0.06 -0.04 0.89 0.89 1dipA4 MET 9 H 0.08 0.14 -0.74 -0.55 8.47 7.40 1dipA4 MET 9 HA 0.10 0.08 0.49 -0.75 4.52 4.44 1dipA4 MET 9 HB2 0.06 -0.00 0.15 -0.04 2.15 2.32 1dipA4 MET 9 HB3 0.07 0.02 0.01 -0.04 2.03 2.09 1dipA4 MET 9 HG2 0.04 -0.04 -0.05 -0.04 2.63 2.54 1dipA4 MET 9 HG3 0.03 0.02 0.01 -0.04 2.56 2.58 1dipA4 MET 9 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 1dipA4 TYR 10 H 0.26 0.41 0.15 -0.55 8.29 8.55 1dipA4 TYR 10 HA 0.00 0.03 0.31 -0.75 4.56 4.15 1dipA4 TYR 10 HB2 -0.01 -0.01 0.11 -0.04 3.06 3.11 1dipA4 TYR 10 HB3 0.04 -0.01 0.17 -0.04 2.98 3.14 1dipA4 TYR 10 HD2 -0.04 -0.11 -0.31 -0.04 7.15 6.66 1dipA4 TYR 10 HE2 -0.30 -0.09 -0.14 -0.04 6.85 6.28 1dipA4 ALA 11 H 0.37 0.16 -1.30 -0.55 8.40 7.08 1dipA4 ALA 11 HA -0.16 0.10 0.47 -0.75 4.34 4.00 1dipA4 ALA 11 HB3 -0.77 -0.07 -0.21 -0.04 1.41 0.31 1dipA4 VAL 12 H 0.30 -0.13 0.07 -0.55 8.24 7.93 1dipA4 VAL 12 HA 0.15 -0.06 0.37 -0.75 4.13 3.84 1dipA4 VAL 12 HB 0.05 0.13 -0.28 -0.04 2.12 1.98 1dipA4 VAL 12 HG13 0.01 -0.09 0.07 -0.04 0.97 0.93 1dipA4 VAL 12 HG23 0.05 -0.04 0.02 -0.04 0.95 0.94 1dipA4 ARG 13 H 0.15 0.01 -0.09 -0.55 8.46 7.97 1dipA4 ARG 13 HA 0.01 -0.02 0.22 -0.75 4.34 3.80 1dipA4 ARG 13 HB2 0.13 -0.02 0.12 -0.04 1.90 2.08 1dipA4 ARG 13 HB3 0.12 -0.01 0.13 -0.04 1.80 2.00 1dipA4 ARG 13 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.63 1dipA4 ARG 13 HG3 -0.03 -0.00 -0.02 -0.04 1.67 1.57 1dipA4 ARG 13 HD2 -0.09 0.04 -0.03 -0.04 3.22 3.10 1dipA4 ARG 13 HD3 -0.21 0.01 -0.04 -0.04 3.22 2.94 1dipA4 GLU 14 H 0.03 0.01 0.26 -0.55 8.60 8.35 1dipA4 GLU 14 HA 0.04 -0.01 0.40 -0.75 4.29 3.96 1dipA4 GLU 14 HB2 0.06 0.09 -0.68 -0.04 2.09 1.52 1dipA4 GLU 14 HB3 0.04 0.02 -0.13 -0.04 1.99 1.88 1dipA4 GLU 14 HG2 0.03 -0.06 0.12 -0.04 2.34 2.39 1dipA4 GLU 14 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 1dipA4 GLU 15 H 0.02 0.38 0.18 -0.55 8.60 8.64 1dipA4 GLU 15 HA 0.01 0.18 0.68 -0.75 4.29 4.41 1dipA4 GLU 15 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 1dipA4 GLU 15 HB3 0.01 0.01 0.19 -0.04 1.99 2.16 1dipA4 GLU 15 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.24 1dipA4 GLU 15 HG3 0.02 0.09 0.08 -0.04 2.34 2.49 1dipA4 VAL 16 H 0.01 0.16 -0.80 -0.55 8.24 7.07 1dipA4 VAL 16 HA 0.00 0.01 0.37 -0.75 4.13 3.76 1dipA4 VAL 16 HB 0.00 0.24 0.30 -0.04 2.12 2.62 1dipA4 VAL 16 HG13 -0.00 -0.05 0.07 -0.04 0.97 0.94 1dipA4 VAL 16 HG23 0.00 0.05 -0.13 -0.04 0.95 0.83 1dipA4 GLU 17 H -0.00 0.20 0.12 -0.55 8.60 8.37 1dipA4 GLU 17 HA -0.02 0.14 0.40 -0.75 4.29 4.05 1dipA4 GLU 17 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 1dipA4 GLU 17 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 1dipA4 GLU 17 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.23 1dipA4 GLU 17 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1dipA4 ILE 18 H -0.01 0.05 -0.14 -0.55 8.25 7.61 1dipA4 ILE 18 HA -0.01 0.15 0.48 -0.75 4.18 4.04 1dipA4 ILE 18 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1dipA4 ILE 18 HG12 -0.01 0.08 0.01 -0.04 1.49 1.54 1dipA4 ILE 18 HG13 -0.01 -0.11 0.02 -0.04 1.21 1.06 1dipA4 ILE 18 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 1dipA4 ILE 18 HD13 -0.00 0.02 0.02 -0.04 0.88 0.87 1dipA4 LEU 19 H -0.00 0.05 -0.19 -0.55 8.37 7.68 1dipA4 LEU 19 HA -0.00 0.07 0.48 -0.75 4.35 4.13 1dipA4 LEU 19 HB2 -0.00 0.54 0.30 -0.04 1.64 2.44 1dipA4 LEU 19 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.70 1dipA4 LEU 19 HG -0.00 -0.17 0.07 -0.04 1.64 1.50 1dipA4 LEU 19 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 1dipA4 LEU 19 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1dipA4 LYS 20 H -0.01 0.38 -0.32 -0.55 8.42 7.92 1dipA4 LYS 20 HA -0.01 0.08 0.51 -0.75 4.32 4.15 1dipA4 LYS 20 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1dipA4 LYS 20 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.86 1dipA4 LYS 20 HG2 -0.03 -0.03 -0.28 -0.04 1.46 1.08 1dipA4 LYS 20 HG3 -0.02 0.01 0.06 -0.04 1.46 1.46 1dipA4 LYS 20 HD2 -0.04 0.26 -0.01 -0.04 1.69 1.86 1dipA4 LYS 20 HD3 -0.05 -0.14 -0.08 -0.04 1.68 1.37 1dipA4 LYS 20 HE2 -0.11 -0.04 0.03 -0.04 2.99 2.84 1dipA4 LYS 20 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 1dipA4 GLU 21 H -0.01 0.44 -0.20 -0.55 8.60 8.27 1dipA4 GLU 21 HA -0.02 0.06 0.54 -0.75 4.29 4.12 1dipA4 GLU 21 HB2 -0.02 0.11 0.17 -0.04 2.09 2.31 1dipA4 GLU 21 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 1dipA4 GLU 21 HG2 -0.01 0.00 0.03 -0.04 2.34 2.31 1dipA4 GLU 21 HG3 -0.01 -0.06 0.15 -0.04 2.34 2.37 1dipA4 GLN 22 H -0.01 0.25 -0.52 -0.55 8.47 7.65 1dipA4 GLN 22 HA -0.01 0.07 0.57 -0.75 4.36 4.24 1dipA4 GLN 22 HB2 -0.00 0.04 0.26 -0.04 2.15 2.40 1dipA4 GLN 22 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 1dipA4 GLN 22 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 1dipA4 GLN 22 HG3 -0.00 -0.05 -0.08 -0.04 2.39 2.22 1dipA4 GLN 22 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1dipA4 GLN 22 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1dipA4 ILE 23 H -0.01 0.49 -0.12 -0.55 8.25 8.06 1dipA4 ILE 23 HA -0.00 0.07 0.56 -0.75 4.18 4.06 1dipA4 ILE 23 HB -0.00 -0.03 0.09 -0.04 1.89 1.91 1dipA4 ILE 23 HG12 -0.01 0.13 0.42 -0.04 1.49 1.99 1dipA4 ILE 23 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 1dipA4 ILE 23 HG23 -0.00 0.02 0.08 -0.04 0.93 0.99 1dipA4 ILE 23 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 1dipA4 ARG 24 H -0.01 0.40 -0.24 -0.55 8.46 8.06 1dipA4 ARG 24 HA -0.01 0.08 0.51 -0.75 4.34 4.16 1dipA4 ARG 24 HB2 -0.02 0.16 0.27 -0.04 1.90 2.28 1dipA4 ARG 24 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.72 1dipA4 ARG 24 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.66 1dipA4 ARG 24 HG3 -0.02 0.07 0.06 -0.04 1.67 1.75 1dipA4 ARG 24 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 1dipA4 ARG 24 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 1dipA4 GLU 25 H -0.01 0.42 -0.33 -0.55 8.60 8.13 1dipA4 GLU 25 HA -0.01 0.04 0.53 -0.75 4.29 4.10 1dipA4 GLU 25 HB2 -0.01 0.13 0.20 -0.04 2.09 2.37 1dipA4 GLU 25 HB3 -0.01 0.06 0.12 -0.04 1.99 2.12 1dipA4 GLU 25 HG2 -0.01 0.00 0.02 -0.04 2.34 2.32 1dipA4 GLU 25 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.33 1dipA4 LEU 26 H -0.01 0.26 -0.54 -0.55 8.37 7.53 1dipA4 LEU 26 HA -0.00 0.06 0.57 -0.75 4.35 4.23 1dipA4 LEU 26 HB2 -0.00 0.11 0.33 -0.04 1.64 2.03 1dipA4 LEU 26 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 1dipA4 LEU 26 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1dipA4 LEU 26 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1dipA4 LEU 26 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1dipA4 VAL 27 H -0.00 0.45 -0.24 -0.55 8.24 7.89 1dipA4 VAL 27 HA -0.00 0.08 0.60 -0.75 4.13 4.05 1dipA4 VAL 27 HB -0.00 -0.04 0.10 -0.04 2.12 2.14 1dipA4 VAL 27 HG13 -0.00 -0.03 0.06 -0.04 0.97 0.96 1dipA4 VAL 27 HG23 -0.01 0.02 0.13 -0.04 0.95 1.05 1dipA4 GLU 28 H -0.00 0.33 -0.31 -0.55 8.60 8.07 1dipA4 GLU 28 HA -0.00 0.08 0.59 -0.75 4.29 4.20 1dipA4 GLU 28 HB2 -0.01 0.33 0.23 -0.04 2.09 2.60 1dipA4 GLU 28 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1dipA4 GLU 28 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1dipA4 GLU 28 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.37 1dipA4 LYS 29 H -0.00 0.35 -0.36 -0.55 8.42 7.84 1dipA4 LYS 29 HA -0.00 0.06 0.57 -0.75 4.32 4.20 1dipA4 LYS 29 HB2 -0.00 0.28 0.30 -0.04 1.87 2.41 1dipA4 LYS 29 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1dipA4 LYS 29 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1dipA4 LYS 29 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 1dipA4 LYS 29 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1dipA4 LYS 29 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1dipA4 LYS 29 HE2 -0.00 0.11 -0.03 -0.04 2.99 3.03 1dipA4 LYS 29 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1dipA4 ASN 30 H -0.00 0.34 -0.33 -0.55 8.53 8.00 1dipA4 ASN 30 HA -0.00 0.07 0.54 -0.75 4.76 4.61 1dipA4 ASN 30 HB2 -0.00 0.04 0.14 -0.04 2.88 3.01 1dipA4 ASN 30 HB3 -0.00 0.05 0.22 -0.04 2.79 3.02 1dipA4 ASN 30 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 1dipA4 ASN 30 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 1dipA4 SER 31 H -0.00 0.35 -0.37 -0.55 8.46 7.90 1dipA4 SER 31 HA -0.00 0.06 0.51 -0.75 4.49 4.31 1dipA4 SER 31 HB2 -0.00 0.05 0.23 -0.04 3.95 4.19 1dipA4 SER 31 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.88 1dipA4 GLN 32 H -0.00 0.42 -0.30 -0.55 8.47 8.04 1dipA4 GLN 32 HA -0.00 0.05 0.52 -0.75 4.36 4.17 1dipA4 GLN 32 HB2 -0.00 0.28 0.28 -0.04 2.15 2.66 1dipA4 GLN 32 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.96 1dipA4 GLN 32 HG2 -0.00 -0.05 0.08 -0.04 2.40 2.39 1dipA4 GLN 32 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 1dipA4 GLN 32 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1dipA4 GLN 32 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1dipA4 LEU 33 H -0.00 0.39 -0.40 -0.55 8.37 7.81 1dipA4 LEU 33 HA -0.00 0.05 0.57 -0.75 4.35 4.22 1dipA4 LEU 33 HB2 -0.00 0.37 0.23 -0.04 1.64 2.20 1dipA4 LEU 33 HB3 -0.00 0.01 0.02 -0.04 1.64 1.64 1dipA4 LEU 33 HG -0.00 -0.05 0.10 -0.04 1.64 1.65 1dipA4 LEU 33 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1dipA4 LEU 33 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 1dipA4 GLU 34 H -0.00 0.31 -0.44 -0.55 8.60 7.93 1dipA4 GLU 34 HA -0.00 0.07 0.56 -0.75 4.29 4.17 1dipA4 GLU 34 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 1dipA4 GLU 34 HB3 -0.00 0.06 0.21 -0.04 1.99 2.22 1dipA4 GLU 34 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1dipA4 GLU 34 HG3 -0.00 -0.06 0.10 -0.04 2.34 2.34 1dipA4 ARG 35 H -0.00 0.37 -0.28 -0.55 8.46 7.99 1dipA4 ARG 35 HA -0.00 0.08 0.55 -0.75 4.34 4.22 1dipA4 ARG 35 HB2 -0.00 0.27 0.24 -0.04 1.90 2.36 1dipA4 ARG 35 HB3 -0.00 0.02 0.04 -0.04 1.80 1.81 1dipA4 ARG 35 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.67 1dipA4 ARG 35 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 1dipA4 ARG 35 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1dipA4 ARG 35 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1dipA4 GLU 36 H -0.00 0.51 -0.12 -0.55 8.60 8.45 1dipA4 GLU 36 HA -0.00 0.06 0.52 -0.75 4.29 4.11 1dipA4 GLU 36 HB2 -0.00 0.28 0.24 -0.04 2.09 2.57 1dipA4 GLU 36 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.95 1dipA4 GLU 36 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1dipA4 GLU 36 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1dipA4 ASN 37 H -0.00 0.29 -0.50 -0.55 8.53 7.76 1dipA4 ASN 37 HA -0.00 0.06 0.53 -0.75 4.76 4.59 1dipA4 ASN 37 HB2 -0.00 0.01 0.16 -0.04 2.88 3.01 1dipA4 ASN 37 HB3 -0.00 0.04 0.26 -0.04 2.79 3.05 1dipA4 ASN 37 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 1dipA4 ASN 37 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1dipA4 THR 38 H -0.00 0.33 -0.41 -0.55 8.28 7.65 1dipA4 THR 38 HA -0.00 0.06 0.53 -0.75 4.39 4.23 1dipA4 THR 38 HB -0.00 0.07 0.20 -0.04 4.32 4.54 1dipA4 THR 38 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 1dipA4 LEU 39 H -0.00 0.38 -0.32 -0.55 8.37 7.88 1dipA4 LEU 39 HA -0.00 0.07 0.54 -0.75 4.35 4.20 1dipA4 LEU 39 HB2 -0.00 0.04 0.12 -0.04 1.64 1.76 1dipA4 LEU 39 HB3 -0.00 0.05 0.15 -0.04 1.64 1.80 1dipA4 LEU 39 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 1dipA4 LEU 39 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1dipA4 LEU 39 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1dipA4 LEU 40 H -0.00 0.38 -0.32 -0.55 8.37 7.88 1dipA4 LEU 40 HA -0.00 0.06 0.54 -0.75 4.35 4.20 1dipA4 LEU 40 HB2 0.00 0.14 0.23 -0.04 1.64 1.97 1dipA4 LEU 40 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1dipA4 LEU 40 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1dipA4 LEU 40 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1dipA4 LEU 40 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1dipA4 LYS 41 H -0.00 0.36 -0.32 -0.55 8.42 7.90 1dipA4 LYS 41 HA -0.00 0.09 0.44 -0.75 4.32 4.09 1dipA4 LYS 41 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 1dipA4 LYS 41 HB3 -0.00 0.04 0.20 -0.04 1.79 1.98 1dipA4 LYS 41 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 1dipA4 LYS 41 HG3 -0.01 0.00 -0.37 -0.04 1.46 1.05 1dipA4 LYS 41 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1dipA4 LYS 41 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1dipA4 LYS 41 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1dipA4 LYS 41 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.98 1dipA4 THR 42 H -0.00 0.39 -0.29 -0.55 8.28 7.83 1dipA4 THR 42 HA -0.01 0.06 0.49 -0.75 4.39 4.17 1dipA4 THR 42 HB -0.01 0.04 0.13 -0.04 4.32 4.44 1dipA4 THR 42 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 1dipA4 LEU 43 H -0.00 0.30 -0.42 -0.55 8.37 7.70 1dipA4 LEU 43 HA -0.01 0.01 0.46 -0.75 4.35 4.06 1dipA4 LEU 43 HB2 -0.00 0.12 0.19 -0.04 1.64 1.91 1dipA4 LEU 43 HB3 -0.00 0.03 0.17 -0.04 1.64 1.80 1dipA4 LEU 43 HG -0.00 -0.00 0.02 -0.04 1.64 1.61 1dipA4 LEU 43 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1dipA4 LEU 43 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1dipA4 ALA 44 H -0.00 0.42 -0.35 -0.55 8.40 7.92 1dipA4 ALA 44 HA -0.00 0.11 0.59 -0.75 4.34 4.29 1dipA4 ALA 44 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1dipA4 SER 45 H -0.01 0.15 -1.01 -0.55 8.46 7.03 1dipA4 SER 45 HA -0.03 0.03 0.41 -0.75 4.49 4.15 1dipA4 SER 45 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 1dipA4 SER 45 HB3 -0.02 0.35 0.20 -0.04 3.93 4.42 1dipA4 PRO 46 HA -0.06 0.04 0.38 -0.51 4.44 4.29 1dipA4 PRO 46 HB2 -0.02 -0.02 0.14 -0.04 2.28 2.33 1dipA4 PRO 46 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.00 1dipA4 PRO 46 HG2 -0.01 0.09 -0.01 -0.04 2.03 2.05 1dipA4 PRO 46 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.02 1dipA4 PRO 46 HD2 -0.02 0.20 -0.48 -0.04 3.68 3.35 1dipA4 PRO 46 HD3 -0.02 0.28 0.08 -0.04 3.65 3.95 1dipA4 GLU 47 H -0.05 0.37 -1.30 -0.55 8.60 7.08 1dipA4 GLU 47 HA -0.07 -0.12 0.34 -0.75 4.29 3.69 1dipA4 GLU 47 HB2 -0.01 0.08 -0.54 -0.04 2.09 1.59 1dipA4 GLU 47 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 1dipA4 GLU 47 HG2 0.03 -0.11 0.12 -0.04 2.34 2.35 1dipA4 GLU 47 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1dipA4 GLN 48 H -0.12 -0.02 0.05 -0.55 8.47 7.83 1dipA4 GLN 48 HA 0.11 -0.09 0.37 -0.75 4.36 4.00 1dipA4 GLN 48 HB2 0.01 0.40 -0.08 -0.04 2.15 2.44 1dipA4 GLN 48 HB3 0.01 -0.02 0.16 -0.04 2.02 2.12 1dipA4 GLN 48 HG2 0.02 -0.05 0.10 -0.04 2.40 2.44 1dipA4 GLN 48 HG3 0.05 -0.03 0.15 -0.04 2.39 2.52 1dipA4 GLN 48 HE21 0.06 -0.10 0.04 -0.04 6.97 6.93 1dipA4 GLN 48 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1dipA4 LEU 49 H -0.06 -0.10 0.09 -0.55 8.37 7.75 1dipA4 LEU 49 HA -0.02 0.27 0.70 -0.75 4.35 4.54 1dipA4 LEU 49 HB2 -0.69 -0.12 0.10 -0.04 1.64 0.89 1dipA4 LEU 49 HB3 -0.21 0.08 0.16 -0.04 1.64 1.62 1dipA4 LEU 49 HG -0.37 -0.05 -0.04 -0.04 1.64 1.14 1dipA4 LEU 49 HD13 -2.16 -0.02 -0.00 -0.04 0.93 -1.29 1dipA4 LEU 49 HD23 -0.36 0.04 -0.00 -0.04 0.89 0.52 1dipA4 GLU 50 H 0.33 0.03 0.10 -0.55 8.60 8.51 1dipA4 GLU 50 HA 0.14 0.25 0.72 -0.75 4.29 4.65 1dipA4 GLU 50 HB2 0.14 -0.02 0.21 -0.04 2.09 2.38 1dipA4 GLU 50 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 1dipA4 GLU 50 HG2 0.09 0.04 0.02 -0.04 2.34 2.44 1dipA4 GLU 50 HG3 0.14 -0.09 0.17 -0.04 2.34 2.53 1dipA4 LYS 51 H 0.40 0.14 0.10 -0.55 8.42 8.50 1dipA4 LYS 51 HA -1.30 -0.08 0.43 -0.75 4.32 2.60 1dipA4 LYS 51 HB2 -0.10 -0.02 -0.10 -0.04 1.87 1.60 1dipA4 LYS 51 HB3 -0.24 -0.03 0.01 -0.04 1.79 1.48 1dipA4 LYS 51 HG2 -0.14 0.58 0.19 -0.04 1.46 2.05 1dipA4 LYS 51 HG3 -0.14 -0.07 0.02 -0.04 1.46 1.22 1dipA4 LYS 51 HD2 -0.23 -0.05 0.05 -0.04 1.69 1.43 1dipA4 LYS 51 HD3 -0.60 -0.37 0.17 -0.04 1.68 0.84 1dipA4 LYS 51 HE2 -0.13 0.62 0.38 -0.04 2.99 3.81 1dipA4 LYS 51 HE3 -0.17 -0.13 -0.06 -0.04 2.99 2.58 1dipA4 PHE 52 H -1.66 -0.03 0.08 -0.55 8.34 6.18 1dipA4 PHE 52 HA -0.00 0.25 0.78 -0.75 4.62 4.90 1dipA4 PHE 52 HB2 -0.00 0.07 0.07 -0.04 3.15 3.26 1dipA4 PHE 52 HB3 -0.00 0.12 0.04 -0.04 3.06 3.18 1dipA4 PHE 52 HD2 -0.00 0.14 -0.27 -0.04 7.28 7.11 1dipA4 PHE 52 HE2 -0.00 0.04 -0.34 -0.04 7.38 7.03 1dipA4 PHE 52 HZ -0.00 0.12 -0.22 -0.04 7.32 7.18 1dipA4 GLN 53 H 0.26 0.10 0.11 -0.55 8.47 8.39 1dipA4 GLN 53 HA 0.04 0.19 0.52 -0.75 4.36 4.37 1dipA4 GLN 53 HB2 0.18 -0.06 -0.02 -0.04 2.15 2.21 1dipA4 GLN 53 HB3 0.06 0.10 0.05 -0.04 2.02 2.19 1dipA4 GLN 53 HG2 0.09 0.06 0.00 -0.04 2.40 2.51 1dipA4 GLN 53 HG3 0.10 0.05 -0.03 -0.04 2.39 2.46 1dipA4 GLN 53 HE21 0.25 0.07 -0.02 -0.04 6.97 7.22 1dipA4 GLN 53 HE22 0.17 0.00 -0.01 -0.04 7.69 7.81 1dipA4 SER 54 H -0.29 -0.20 -0.61 -0.55 8.46 6.81 1dipA4 SER 54 HA -0.20 -0.02 0.27 -0.75 4.49 3.78 1dipA4 SER 54 HB2 -0.05 0.19 0.04 -0.04 3.95 4.08 1dipA4 SER 54 HB3 -0.07 -0.00 0.09 -0.04 3.93 3.91 1dipA4 ARG 55 H -0.19 -0.15 -0.13 -0.55 8.46 7.44 1dipA4 ARG 55 HA -0.04 0.07 0.25 -0.75 4.34 3.87 1dipA4 ARG 55 HB2 0.00 -0.05 0.19 -0.04 1.90 2.00 1dipA4 ARG 55 HB3 -0.02 0.29 0.28 -0.04 1.80 2.32 1dipA4 ARG 55 HG2 0.01 0.26 -0.26 -0.04 1.67 1.63 1dipA4 ARG 55 HG3 -0.01 -0.41 -0.93 -0.04 1.67 0.28 1dipA4 ARG 55 HD2 0.09 -0.11 -0.18 -0.04 3.22 2.97 1dipA4 ARG 55 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1dipA4 LEU 56 H -0.09 0.03 -0.08 -0.55 8.37 7.68 1dipA4 LEU 56 HA 0.07 0.26 0.71 -0.75 4.35 4.64 1dipA4 LEU 56 HB2 0.36 -0.12 0.07 -0.04 1.64 1.91 1dipA4 LEU 56 HB3 0.25 0.11 -0.00 -0.04 1.64 1.96 1dipA4 LEU 56 HG 0.14 0.41 -0.38 -0.04 1.64 1.77 1dipA4 LEU 56 HD13 0.12 -0.02 -0.27 -0.04 0.93 0.72 1dipA4 LEU 56 HD23 0.27 -0.01 -0.05 -0.04 0.89 1.06 1dipA4 SER 57 H 0.22 -0.03 0.01 -0.55 8.46 8.12 1dipA4 SER 57 HA 0.06 0.11 0.41 -0.75 4.49 4.31 1dipA4 SER 57 HB2 0.10 0.03 0.05 -0.04 3.95 4.09 1dipA4 SER 57 HB3 0.24 -0.17 0.03 -0.04 3.93 3.99 1dipA4 PRO 58 HA -0.02 0.00 0.46 -0.51 4.44 4.37 1dipA4 PRO 58 HB2 -0.00 -0.01 0.20 -0.04 2.28 2.42 1dipA4 PRO 58 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1dipA4 PRO 58 HG2 0.01 -0.00 0.16 -0.04 2.03 2.15 1dipA4 PRO 58 HG3 0.01 0.01 0.12 -0.04 2.03 2.13 1dipA4 PRO 58 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1dipA4 PRO 58 HD3 0.02 0.32 0.32 -0.04 3.65 4.27 1dipA4 GLU 59 H -0.02 0.47 0.37 -0.55 8.60 8.86 1dipA4 GLU 59 HA -0.01 -0.04 0.34 -0.75 4.29 3.83 1dipA4 GLU 59 HB2 0.01 0.04 -0.58 -0.04 2.09 1.52 1dipA4 GLU 59 HB3 0.01 0.00 -0.10 -0.04 1.99 1.86 1dipA4 GLU 59 HG2 0.00 -0.07 0.15 -0.04 2.34 2.38 1dipA4 GLU 59 HG3 0.00 0.12 0.26 -0.04 2.34 2.67 1dipA4 GLU 60 H 0.00 0.20 0.09 -0.55 8.60 8.34 1dipA4 GLU 60 HA 0.02 0.00 0.42 -0.75 4.29 3.97 1dipA4 GLU 60 HB2 -0.03 0.10 -0.44 -0.04 2.09 1.67 1dipA4 GLU 60 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.79 1dipA4 GLU 60 HG2 0.04 -0.00 0.17 -0.04 2.34 2.50 1dipA4 GLU 60 HG3 -0.04 -0.06 -0.60 -0.04 2.34 1.60 1dipA4 PRO 61 HA 0.00 0.10 0.48 -0.51 4.44 4.51 1dipA4 PRO 61 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 1dipA4 PRO 61 HB3 -0.01 0.02 0.06 -0.04 2.02 2.06 1dipA4 PRO 61 HG2 -0.01 0.05 -0.00 -0.04 2.03 2.03 1dipA4 PRO 61 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1dipA4 PRO 61 HD2 -0.01 -0.08 0.17 -0.04 3.68 3.72 1dipA4 PRO 61 HD3 -0.02 0.16 0.02 -0.04 3.65 3.77 1dipA4 ALA 62 H 0.00 0.20 0.03 -0.55 8.40 8.08 1dipA4 ALA 62 HA 0.00 0.00 0.28 -0.75 4.34 3.87 1dipA4 ALA 62 HB3 0.00 -0.01 -0.13 -0.04 1.41 1.23 1dipA4 PRO 63 HA 0.00 0.10 0.53 -0.51 4.44 4.57 1dipA4 PRO 63 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1dipA4 PRO 63 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1dipA4 PRO 63 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 1dipA4 PRO 63 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 1dipA4 PRO 63 HD2 0.00 -0.09 0.16 -0.04 3.68 3.72 1dipA4 PRO 63 HD3 0.01 0.23 -0.04 -0.04 3.65 3.80 1dipA4 GLU 64 H 0.00 0.11 0.15 -0.55 8.60 8.32 1dipA4 GLU 64 HA 0.00 -0.02 0.33 -0.75 4.29 3.85 1dipA4 GLU 64 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 1dipA4 GLU 64 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 1dipA4 GLU 64 HG2 0.00 -0.12 -0.81 -0.04 2.34 1.37 1dipA4 GLU 64 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 1dipA4 THR 65 H 0.00 0.14 -0.39 -0.55 8.28 7.48 1dipA4 THR 65 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1dipA4 THR 65 HB -0.00 0.12 -0.06 -0.04 4.32 4.33 1dipA4 THR 65 HG23 0.00 -0.03 -0.50 -0.04 1.22 0.65 1dipA4 PRO 66 HA -0.00 0.06 0.50 -0.51 4.44 4.49 1dipA4 PRO 66 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 1dipA4 PRO 66 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 1dipA4 PRO 66 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1dipA4 PRO 66 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1dipA4 PRO 66 HD2 -0.00 0.14 0.19 -0.04 3.68 3.96 1dipA4 PRO 66 HD3 -0.00 0.12 0.14 -0.04 3.65 3.87 1dipA4 GLU 67 H -0.00 0.17 0.08 -0.55 8.60 8.31 1dipA4 GLU 67 HA -0.00 0.15 0.73 -0.75 4.29 4.41 1dipA4 GLU 67 HB2 0.00 0.10 -0.02 -0.04 2.09 2.12 1dipA4 GLU 67 HB3 0.00 -0.02 0.25 -0.04 1.99 2.17 1dipA4 GLU 67 HG2 -0.00 0.09 -0.14 -0.04 2.34 2.25 1dipA4 GLU 67 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 1dipA4 ALA 68 H -0.00 0.07 -0.20 -0.55 8.40 7.71 1dipA4 ALA 68 HA -0.00 0.03 0.36 -0.75 4.34 3.98 1dipA4 ALA 68 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 1dipA4 PRO 69 HA -0.00 0.12 0.43 -0.51 4.44 4.48 1dipA4 PRO 69 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.15 1dipA4 PRO 69 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1dipA4 PRO 69 HG2 -0.00 0.01 -0.08 -0.04 2.03 1.92 1dipA4 PRO 69 HG3 -0.00 0.07 0.01 -0.04 2.03 2.06 1dipA4 PRO 69 HD2 -0.00 0.17 0.11 -0.04 3.68 3.92 1dipA4 PRO 69 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 1dipA4 GLU 70 H -0.00 0.09 0.11 -0.55 8.60 8.26 1dipA4 GLU 70 HA -0.00 0.15 0.50 -0.75 4.29 4.18 1dipA4 GLU 70 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 1dipA4 GLU 70 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1dipA4 GLU 70 HG2 -0.00 -0.20 0.08 -0.04 2.34 2.18 1dipA4 GLU 70 HG3 -0.00 0.06 -0.16 -0.04 2.34 2.19 1dipA4 ALA 71 H -0.00 -0.07 -0.29 -0.55 8.40 7.50 1dipA4 ALA 71 HA -0.00 0.12 0.23 -0.75 4.34 3.94 1dipA4 ALA 71 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 1dipA4 PRO 72 HA -0.00 0.05 0.45 -0.51 4.44 4.43 1dipA4 PRO 72 HB2 -0.00 0.02 0.14 -0.04 2.28 2.40 1dipA4 PRO 72 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1dipA4 PRO 72 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 1dipA4 PRO 72 HG3 -0.00 0.06 0.03 -0.04 2.03 2.09 1dipA4 PRO 72 HD2 -0.00 0.17 0.00 -0.04 3.68 3.81 1dipA4 PRO 72 HD3 -0.00 0.13 -0.02 -0.04 3.65 3.72 1dipA4 GLY 73 H -0.00 0.32 0.15 -0.55 8.43 8.35 1dipA4 GLY 73 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1dipA4 GLY 73 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 1dipA4 GLY 74 H -0.00 0.08 0.24 -0.55 8.43 8.20 1dipA4 GLY 74 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 1dipA4 GLY 74 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1dipA4 SER 75 H -0.00 0.29 0.19 -0.55 8.46 8.40 1dipA4 SER 75 HA -0.00 -0.02 0.47 -0.75 4.49 4.18 1dipA4 SER 75 HB2 -0.00 0.03 -0.10 -0.04 3.95 3.84 1dipA4 SER 75 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 1dipA4 ALA 76 H -0.00 0.06 0.04 -0.55 8.40 7.95 1dipA4 ALA 76 HA -0.00 0.18 0.73 -0.75 4.34 4.50 1dipA4 ALA 76 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1dipA4 VAL 77 H -0.00 0.02 0.03 -0.55 8.24 7.73 1dipA4 VAL 77 HA -0.00 0.30 0.71 -0.75 4.13 4.38 1dipA4 VAL 77 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 1dipA4 VAL 77 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 1dipA4 VAL 77 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73