============================================================================= 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 5.340 2.740 6.910 -99.200 -91.000 TYR 26 0.840 6.317 -0.260 -7.721 -99.200 -91.000 TYR 58 0.840 -2.235 1.426 7.276 -99.200 -91.000 TYR 68 0.840 4.523 -3.318 12.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1daqA1 MET 1 H 0.01 0.00 -0.02 -0.55 8.47 7.91 1daqA1 MET 1 HA 0.00 -0.04 0.20 -0.75 4.52 3.93 1daqA1 MET 1 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1daqA1 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.94 1daqA1 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1daqA1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 1daqA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1daqA1 SER 2 H 0.01 0.29 0.11 -0.55 8.46 8.31 1daqA1 SER 2 HA 0.01 0.11 0.59 -0.75 4.49 4.44 1daqA1 SER 2 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.74 1daqA1 SER 2 HB3 0.01 0.02 -0.07 -0.04 3.93 3.85 1daqA1 THR 3 H 0.01 0.32 0.20 -0.55 8.28 8.26 1daqA1 THR 3 HA 0.02 0.14 0.58 -0.75 4.39 4.37 1daqA1 THR 3 HB 0.02 0.10 -0.16 -0.04 4.32 4.24 1daqA1 THR 3 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.04 1daqA1 LYS 4 H 0.03 0.24 0.08 -0.55 8.42 8.22 1daqA1 LYS 4 HA 0.03 0.17 0.93 -0.75 4.32 4.70 1daqA1 LYS 4 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1daqA1 LYS 4 HB3 0.05 0.06 -0.04 -0.04 1.79 1.81 1daqA1 LYS 4 HG2 0.01 0.04 0.06 -0.04 1.46 1.54 1daqA1 LYS 4 HG3 0.01 0.12 0.01 -0.04 1.46 1.56 1daqA1 LYS 4 HD2 0.01 -0.07 -0.11 -0.04 1.69 1.48 1daqA1 LYS 4 HD3 0.02 0.06 0.01 -0.04 1.68 1.73 1daqA1 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1daqA1 LYS 4 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 1daqA1 LEU 5 H 0.06 0.34 0.08 -0.55 8.37 8.31 1daqA1 LEU 5 HA 0.14 0.11 0.42 -0.75 4.35 4.26 1daqA1 LEU 5 HB2 0.08 0.11 -0.02 -0.04 1.64 1.77 1daqA1 LEU 5 HB3 0.07 0.22 -0.17 -0.04 1.64 1.72 1daqA1 LEU 5 HG 0.07 -0.10 -0.30 -0.04 1.64 1.27 1daqA1 LEU 5 HD13 0.04 -0.01 -0.28 -0.04 0.93 0.63 1daqA1 LEU 5 HD23 0.05 -0.02 -0.27 -0.04 0.89 0.60 1daqA1 TYR 6 H 0.21 0.26 0.00 -0.55 8.29 8.21 1daqA1 TYR 6 HA 0.01 0.08 0.74 -0.75 4.56 4.64 1daqA1 TYR 6 HB2 -0.03 0.06 -0.27 -0.04 3.06 2.79 1daqA1 TYR 6 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.90 1daqA1 TYR 6 HD2 -0.08 -0.06 0.04 -0.04 7.15 7.01 1daqA1 TYR 6 HE2 -0.04 -0.04 0.01 -0.04 6.85 6.75 1daqA1 GLY 7 H 0.02 0.04 0.06 -0.55 8.43 8.00 1daqA1 GLY 7 HA2 -0.13 0.03 -0.01 -0.51 4.01 3.39 1daqA1 GLY 7 HA3 -0.22 0.19 0.80 -0.51 4.01 4.27 1daqA1 ASP 8 H 0.00 0.13 -0.00 -0.55 8.40 7.98 1daqA1 ASP 8 HA 0.00 0.01 0.44 -0.75 4.63 4.32 1daqA1 ASP 8 HB2 0.03 0.16 -0.17 -0.04 2.71 2.69 1daqA1 ASP 8 HB3 0.02 -0.02 -0.19 -0.04 2.70 2.47 1daqA1 VAL 9 H -0.01 0.09 -0.01 -0.55 8.24 7.75 1daqA1 VAL 9 HA -0.02 0.18 0.74 -0.75 4.13 4.28 1daqA1 VAL 9 HB -0.01 -0.08 0.18 -0.04 2.12 2.16 1daqA1 VAL 9 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 1daqA1 VAL 9 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.81 1daqA1 ASN 10 H 0.00 0.01 0.09 -0.55 8.53 8.08 1daqA1 ASN 10 HA 0.01 0.35 0.86 -0.75 4.76 5.23 1daqA1 ASN 10 HB2 0.01 0.12 0.15 -0.04 2.88 3.12 1daqA1 ASN 10 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 1daqA1 ASN 10 HD21 0.00 0.08 0.02 -0.04 7.03 7.09 1daqA1 ASN 10 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 1daqA1 ASP 11 H 0.01 -0.05 -0.59 -0.55 8.40 7.23 1daqA1 ASP 11 HA 0.02 -0.05 0.09 -0.75 4.63 3.94 1daqA1 ASP 11 HB2 0.02 -0.02 -0.41 -0.04 2.71 2.25 1daqA1 ASP 11 HB3 0.01 0.16 0.17 -0.04 2.70 3.00 1daqA1 ASP 12 H 0.01 -0.28 -0.24 -0.55 8.40 7.34 1daqA1 ASP 12 HA 0.01 0.33 0.75 -0.75 4.63 4.97 1daqA1 ASP 12 HB2 0.00 0.11 -0.03 -0.04 2.71 2.76 1daqA1 ASP 12 HB3 0.00 -0.25 0.06 -0.04 2.70 2.47 1daqA1 GLY 13 H 0.01 -0.24 0.05 -0.55 8.43 7.70 1daqA1 GLY 13 HA2 0.03 0.24 0.48 -0.51 4.01 4.26 1daqA1 GLY 13 HA3 0.01 0.11 0.28 -0.51 4.01 3.90 1daqA1 LYS 14 H 0.00 0.19 0.21 -0.55 8.42 8.27 1daqA1 LYS 14 HA 0.04 0.05 0.06 -0.75 4.32 3.72 1daqA1 LYS 14 HB2 0.07 0.09 -0.01 -0.04 1.87 1.98 1daqA1 LYS 14 HB3 0.16 0.15 0.07 -0.04 1.79 2.13 1daqA1 LYS 14 HG2 -0.03 -0.18 -0.28 -0.04 1.46 0.93 1daqA1 LYS 14 HG3 -0.14 0.03 -0.24 -0.04 1.46 1.06 1daqA1 LYS 14 HD2 -0.07 -0.01 -0.12 -0.04 1.69 1.46 1daqA1 LYS 14 HD3 0.09 0.29 -0.38 -0.04 1.68 1.64 1daqA1 LYS 14 HE2 -0.03 -0.16 -0.16 -0.04 2.99 2.60 1daqA1 LYS 14 HE3 -0.07 0.16 -0.06 -0.04 2.99 2.99 1daqA1 VAL 15 H 0.00 0.61 0.22 -0.55 8.24 8.52 1daqA1 VAL 15 HA -0.04 -0.10 0.82 -0.75 4.13 4.05 1daqA1 VAL 15 HB -0.06 0.03 -0.09 -0.04 2.12 1.95 1daqA1 VAL 15 HG13 -0.06 0.03 0.14 -0.04 0.97 1.04 1daqA1 VAL 15 HG23 -0.10 -0.04 -0.16 -0.04 0.95 0.62 1daqA1 ASN 16 H -0.04 0.10 0.19 -0.55 8.53 8.24 1daqA1 ASN 16 HA -0.04 0.25 0.68 -0.75 4.76 4.90 1daqA1 ASN 16 HB2 -0.06 -0.05 0.14 -0.04 2.88 2.88 1daqA1 ASN 16 HB3 -0.08 0.15 -0.26 -0.04 2.79 2.56 1daqA1 ASN 16 HD21 -0.05 0.02 -0.42 -0.04 7.03 6.53 1daqA1 ASN 16 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.64 1daqA1 SER 17 H -0.03 0.27 0.12 -0.55 8.46 8.27 1daqA1 SER 17 HA -0.02 0.10 0.34 -0.75 4.49 4.16 1daqA1 SER 17 HB2 -0.02 0.07 0.12 -0.04 3.95 4.07 1daqA1 SER 17 HB3 -0.02 0.01 0.12 -0.04 3.93 3.99 1daqA1 THR 18 H -0.03 0.09 -0.30 -0.55 8.28 7.50 1daqA1 THR 18 HA -0.01 0.13 0.39 -0.75 4.39 4.15 1daqA1 THR 18 HB -0.02 -0.05 0.01 -0.04 4.32 4.22 1daqA1 THR 18 HG23 -0.01 0.02 0.02 -0.04 1.22 1.22 1daqA1 ASP 19 H -0.02 0.38 -0.33 -0.55 8.40 7.88 1daqA1 ASP 19 HA -0.01 0.18 0.81 -0.75 4.63 4.85 1daqA1 ASP 19 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 1daqA1 ASP 19 HB3 -0.02 -0.05 0.21 -0.04 2.70 2.80 1daqA1 ALA 20 H -0.01 0.75 -0.47 -0.55 8.40 8.12 1daqA1 ALA 20 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1daqA1 ALA 20 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.52 1daqA1 VAL 21 H -0.00 0.22 -0.23 -0.55 8.24 7.68 1daqA1 VAL 21 HA 0.01 0.12 0.40 -0.75 4.13 3.90 1daqA1 VAL 21 HB 0.01 -0.04 0.14 -0.04 2.12 2.18 1daqA1 VAL 21 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1daqA1 VAL 21 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1daqA1 ALA 22 H 0.01 0.12 -0.14 -0.55 8.40 7.85 1daqA1 ALA 22 HA 0.04 0.10 0.36 -0.75 4.34 4.09 1daqA1 ALA 22 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1daqA1 LEU 23 H 0.01 0.17 -0.77 -0.55 8.37 7.23 1daqA1 LEU 23 HA 0.03 0.02 0.42 -0.75 4.35 4.07 1daqA1 LEU 23 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 1daqA1 LEU 23 HB3 -0.00 0.16 0.25 -0.04 1.64 2.00 1daqA1 LEU 23 HG -0.02 -0.07 -0.09 -0.04 1.64 1.42 1daqA1 LEU 23 HD13 -0.07 0.03 -0.12 -0.04 0.93 0.73 1daqA1 LEU 23 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1daqA1 LYS 24 H 0.02 0.85 0.14 -0.55 8.42 8.88 1daqA1 LYS 24 HA 0.03 -0.01 0.37 -0.75 4.32 3.97 1daqA1 LYS 24 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1daqA1 LYS 24 HB3 0.02 0.09 0.12 -0.04 1.79 1.98 1daqA1 LYS 24 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1daqA1 LYS 24 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 1daqA1 LYS 24 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1daqA1 LYS 24 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1daqA1 LYS 24 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1daqA1 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1daqA1 ARG 25 H 0.05 0.30 -0.52 -0.55 8.46 7.73 1daqA1 ARG 25 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1daqA1 ARG 25 HB2 0.05 0.04 0.09 -0.04 1.90 2.04 1daqA1 ARG 25 HB3 0.03 -0.09 -0.00 -0.04 1.80 1.70 1daqA1 ARG 25 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 1daqA1 ARG 25 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1daqA1 ARG 25 HD2 0.02 0.13 -0.00 -0.04 3.22 3.33 1daqA1 ARG 25 HD3 0.03 -0.09 -0.10 -0.04 3.22 3.01 1daqA1 TYR 26 H 0.17 0.30 -0.15 -0.55 8.29 8.05 1daqA1 TYR 26 HA -0.00 0.22 0.67 -0.75 4.56 4.69 1daqA1 TYR 26 HB2 -0.00 0.14 0.18 -0.04 3.06 3.33 1daqA1 TYR 26 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 1daqA1 TYR 26 HD2 -0.01 0.02 -0.28 -0.04 7.15 6.84 1daqA1 TYR 26 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1daqA1 VAL 27 H 0.15 0.92 0.06 -0.55 8.24 8.83 1daqA1 VAL 27 HA 0.15 -0.01 0.34 -0.75 4.13 3.85 1daqA1 VAL 27 HB 0.05 0.07 0.04 -0.04 2.12 2.24 1daqA1 VAL 27 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.92 1daqA1 VAL 27 HG23 0.06 -0.07 -0.22 -0.04 0.95 0.68 1daqA1 LEU 28 H 0.04 0.42 -0.23 -0.55 8.37 8.05 1daqA1 LEU 28 HA 0.01 -0.02 0.41 -0.75 4.35 3.99 1daqA1 LEU 28 HB2 0.02 0.26 0.21 -0.04 1.64 2.08 1daqA1 LEU 28 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.60 1daqA1 LEU 28 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1daqA1 LEU 28 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1daqA1 LEU 28 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1daqA1 ARG 29 H -0.03 0.45 -0.27 -0.55 8.46 8.06 1daqA1 ARG 29 HA -0.07 0.08 0.28 -0.75 4.34 3.87 1daqA1 ARG 29 HB2 -0.06 -0.12 0.04 -0.04 1.90 1.72 1daqA1 ARG 29 HB3 -0.04 0.14 0.19 -0.04 1.80 2.05 1daqA1 ARG 29 HG2 -0.03 -0.03 -0.18 -0.04 1.67 1.40 1daqA1 ARG 29 HG3 -0.02 -0.10 -0.72 -0.04 1.67 0.79 1daqA1 ARG 29 HD2 -0.04 0.32 -0.08 -0.04 3.22 3.38 1daqA1 ARG 29 HD3 -0.05 -0.07 -0.40 -0.04 3.22 2.67 1daqA1 SER 30 H -0.12 0.15 0.09 -0.55 8.46 8.04 1daqA1 SER 30 HA -0.33 0.14 0.94 -0.75 4.49 4.48 1daqA1 SER 30 HB2 -0.13 -0.01 0.23 -0.04 3.95 3.99 1daqA1 SER 30 HB3 -0.18 0.02 0.08 -0.04 3.93 3.82 1daqA1 GLY 31 H -0.10 0.10 0.08 -0.55 8.43 7.97 1daqA1 GLY 31 HA2 -0.04 0.20 0.90 -0.51 4.01 4.55 1daqA1 GLY 31 HA3 -0.03 -0.00 0.22 -0.51 4.01 3.68 1daqA1 ILE 32 H -0.03 -0.01 0.10 -0.55 8.25 7.76 1daqA1 ILE 32 HA 0.00 0.17 0.59 -0.75 4.18 4.19 1daqA1 ILE 32 HB 0.03 0.00 0.11 -0.04 1.89 1.99 1daqA1 ILE 32 HG12 0.09 -0.03 -0.32 -0.04 1.49 1.20 1daqA1 ILE 32 HG13 0.07 0.04 -0.24 -0.04 1.21 1.03 1daqA1 ILE 32 HG23 0.02 0.02 -0.02 -0.04 0.93 0.90 1daqA1 ILE 32 HD13 0.09 -0.01 0.01 -0.04 0.88 0.93 1daqA1 SER 33 H 0.03 0.17 0.13 -0.55 8.46 8.24 1daqA1 SER 33 HA 0.03 0.22 1.01 -0.75 4.49 5.00 1daqA1 SER 33 HB2 0.02 -0.02 0.10 -0.04 3.95 4.00 1daqA1 SER 33 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.88 1daqA1 ILE 34 H 0.09 0.28 0.18 -0.55 8.25 8.25 1daqA1 ILE 34 HA 0.04 0.35 0.84 -0.75 4.18 4.66 1daqA1 ILE 34 HB 0.03 -0.05 0.12 -0.04 1.89 1.94 1daqA1 ILE 34 HG12 0.43 0.06 -0.13 -0.04 1.49 1.81 1daqA1 ILE 34 HG13 0.19 -0.13 -0.21 -0.04 1.21 1.02 1daqA1 ILE 34 HG23 0.10 0.03 -0.34 -0.04 0.93 0.68 1daqA1 ILE 34 HD13 -0.29 0.01 -0.21 -0.04 0.88 0.35 1daqA1 ASN 35 H 0.02 0.34 0.16 -0.55 8.53 8.49 1daqA1 ASN 35 HA 0.03 0.12 0.55 -0.75 4.76 4.71 1daqA1 ASN 35 HB2 0.00 0.11 0.27 -0.04 2.88 3.22 1daqA1 ASN 35 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 1daqA1 ASN 35 HD21 0.01 0.58 -0.29 -0.04 7.03 7.29 1daqA1 ASN 35 HD22 0.01 -0.10 -0.48 -0.04 7.74 7.13 1daqA1 THR 36 H 0.07 0.68 -0.11 -0.55 8.28 8.37 1daqA1 THR 36 HA -0.04 0.04 0.35 -0.75 4.39 3.99 1daqA1 THR 36 HB 0.27 -0.00 0.01 -0.04 4.32 4.56 1daqA1 THR 36 HG23 0.11 0.02 -0.03 -0.04 1.22 1.28 1daqA1 ASP 37 H 0.03 0.00 -0.59 -0.55 8.40 7.29 1daqA1 ASP 37 HA 0.03 0.08 0.32 -0.75 4.63 4.30 1daqA1 ASP 37 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 1daqA1 ASP 37 HB3 0.04 0.07 -0.01 -0.04 2.70 2.75 1daqA1 ASN 38 H 0.01 0.12 -0.13 -0.55 8.53 7.98 1daqA1 ASN 38 HA -0.01 0.33 0.95 -0.75 4.76 5.27 1daqA1 ASN 38 HB2 0.02 -0.02 0.21 -0.04 2.88 3.05 1daqA1 ASN 38 HB3 0.25 0.08 0.06 -0.04 2.79 3.14 1daqA1 ASN 38 HD21 0.25 -0.13 0.14 -0.04 7.03 7.26 1daqA1 ASN 38 HD22 0.12 0.05 0.04 -0.04 7.74 7.90 1daqA1 ALA 39 H -0.07 0.40 -0.47 -0.55 8.40 7.71 1daqA1 ALA 39 HA -0.17 0.02 0.79 -0.75 4.34 4.23 1daqA1 ALA 39 HB3 -0.12 0.09 -0.00 -0.04 1.41 1.34 1daqA1 ASP 40 H -0.08 0.23 0.07 -0.55 8.40 8.06 1daqA1 ASP 40 HA -0.09 0.18 0.68 -0.75 4.63 4.65 1daqA1 ASP 40 HB2 -0.05 -0.12 -0.07 -0.04 2.71 2.43 1daqA1 ASP 40 HB3 -0.03 0.25 0.13 -0.04 2.70 3.01 1daqA1 LEU 41 H -0.05 -0.03 0.14 -0.55 8.37 7.89 1daqA1 LEU 41 HA -0.03 0.22 0.61 -0.75 4.35 4.40 1daqA1 LEU 41 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1daqA1 LEU 41 HB3 -0.02 0.06 0.13 -0.04 1.64 1.77 1daqA1 LEU 41 HG -0.16 0.28 -0.51 -0.04 1.64 1.22 1daqA1 LEU 41 HD13 -0.18 -0.03 -0.53 -0.04 0.93 0.16 1daqA1 LEU 41 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 1daqA1 ASN 42 H -0.02 -0.21 0.15 -0.55 8.53 7.90 1daqA1 ASN 42 HA -0.01 0.29 0.60 -0.75 4.76 4.89 1daqA1 ASN 42 HB2 -0.00 -0.08 -0.02 -0.04 2.88 2.74 1daqA1 ASN 42 HB3 0.00 0.11 0.12 -0.04 2.79 2.97 1daqA1 ASN 42 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 1daqA1 ASN 42 HD22 0.02 0.04 -0.15 -0.04 7.74 7.61 1daqA1 GLU 43 H -0.01 0.04 0.04 -0.55 8.60 8.12 1daqA1 GLU 43 HA 0.00 0.05 0.29 -0.75 4.29 3.87 1daqA1 GLU 43 HB2 -0.00 0.03 -0.41 -0.04 2.09 1.67 1daqA1 GLU 43 HB3 0.00 0.07 0.27 -0.04 1.99 2.29 1daqA1 GLU 43 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1daqA1 GLU 43 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1daqA1 ASP 44 H -0.01 -0.27 -0.06 -0.55 8.40 7.52 1daqA1 ASP 44 HA 0.01 0.40 0.96 -0.75 4.63 5.24 1daqA1 ASP 44 HB2 -0.02 -0.15 -0.14 -0.04 2.71 2.35 1daqA1 ASP 44 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1daqA1 GLY 45 H -0.02 -0.15 -0.01 -0.55 8.43 7.71 1daqA1 GLY 45 HA2 0.04 0.10 0.30 -0.51 4.01 3.94 1daqA1 GLY 45 HA3 0.05 0.31 0.77 -0.51 4.01 4.63 1daqA1 ARG 46 H -0.10 0.06 -0.38 -0.55 8.46 7.48 1daqA1 ARG 46 HA -0.18 0.28 0.49 -0.75 4.34 4.18 1daqA1 ARG 46 HB2 -0.25 -0.06 -0.06 -0.04 1.90 1.49 1daqA1 ARG 46 HB3 -0.19 0.03 -0.07 -0.04 1.80 1.52 1daqA1 ARG 46 HG2 -0.43 -0.03 -0.18 -0.04 1.67 0.99 1daqA1 ARG 46 HG3 -0.49 0.30 -0.24 -0.04 1.67 1.20 1daqA1 ARG 46 HD2 -0.94 0.01 -0.17 -0.04 3.22 2.07 1daqA1 ARG 46 HD3 -3.28 0.07 -0.23 -0.04 3.22 -0.27 1daqA1 VAL 47 H -0.10 0.27 -0.13 -0.55 8.24 7.73 1daqA1 VAL 47 HA -0.04 -0.04 0.71 -0.75 4.13 4.02 1daqA1 VAL 47 HB -0.03 -0.21 0.02 -0.04 2.12 1.86 1daqA1 VAL 47 HG13 -0.04 0.08 -0.34 -0.04 0.97 0.63 1daqA1 VAL 47 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 1daqA1 ASN 48 H -0.02 0.11 0.02 -0.55 8.53 8.09 1daqA1 ASN 48 HA -0.01 0.20 0.43 -0.75 4.76 4.63 1daqA1 ASN 48 HB2 -0.00 -0.15 0.11 -0.04 2.88 2.80 1daqA1 ASN 48 HB3 0.00 0.13 0.01 -0.04 2.79 2.89 1daqA1 ASN 48 HD21 0.02 0.15 0.02 -0.04 7.03 7.18 1daqA1 ASN 48 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1daqA1 SER 49 H -0.01 -0.29 -0.07 -0.55 8.46 7.54 1daqA1 SER 49 HA -0.01 0.10 0.22 -0.75 4.49 4.05 1daqA1 SER 49 HB2 -0.00 0.07 -0.46 -0.04 3.95 3.51 1daqA1 SER 49 HB3 0.00 0.02 -0.11 -0.04 3.93 3.80 1daqA1 THR 50 H 0.00 0.05 0.12 -0.55 8.28 7.91 1daqA1 THR 50 HA 0.01 0.22 0.55 -0.75 4.39 4.42 1daqA1 THR 50 HB 0.01 -0.10 0.16 -0.04 4.32 4.34 1daqA1 THR 50 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1daqA1 ASP 51 H 0.00 -0.09 0.06 -0.55 8.40 7.82 1daqA1 ASP 51 HA 0.03 0.22 0.50 -0.75 4.63 4.63 1daqA1 ASP 51 HB2 -0.02 -0.16 0.26 -0.04 2.71 2.75 1daqA1 ASP 51 HB3 0.00 0.17 0.02 -0.04 2.70 2.86 1daqA1 LEU 52 H -0.01 -0.17 -0.24 -0.55 8.37 7.41 1daqA1 LEU 52 HA -0.02 0.11 0.29 -0.75 4.35 3.98 1daqA1 LEU 52 HB2 -0.02 0.07 -0.05 -0.04 1.64 1.60 1daqA1 LEU 52 HB3 -0.01 -0.18 -0.17 -0.04 1.64 1.24 1daqA1 LEU 52 HG -0.01 0.11 -0.22 -0.04 1.64 1.48 1daqA1 LEU 52 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 1daqA1 LEU 52 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 1daqA1 GLY 53 H 0.00 0.27 -0.58 -0.55 8.43 7.58 1daqA1 GLY 53 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 1daqA1 GLY 53 HA3 0.01 0.14 0.24 -0.51 4.01 3.90 1daqA1 ILE 54 H 0.04 0.30 -0.01 -0.55 8.25 8.04 1daqA1 ILE 54 HA 0.08 0.05 0.33 -0.75 4.18 3.89 1daqA1 ILE 54 HB 0.08 0.04 0.23 -0.04 1.89 2.20 1daqA1 ILE 54 HG12 0.06 0.02 0.08 -0.04 1.49 1.60 1daqA1 ILE 54 HG13 0.08 0.15 0.19 -0.04 1.21 1.59 1daqA1 ILE 54 HG23 0.20 -0.03 -0.14 -0.04 0.93 0.92 1daqA1 ILE 54 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 1daqA1 LEU 55 H 0.05 0.68 -0.61 -0.55 8.37 7.94 1daqA1 LEU 55 HA -0.02 0.01 0.47 -0.75 4.35 4.06 1daqA1 LEU 55 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 1daqA1 LEU 55 HB3 -0.10 -0.10 0.00 -0.04 1.64 1.40 1daqA1 LEU 55 HG 0.02 0.11 0.02 -0.04 1.64 1.75 1daqA1 LEU 55 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 1daqA1 LEU 55 HD23 0.18 -0.07 -0.10 -0.04 0.89 0.86 1daqA1 LYS 56 H -0.07 0.69 0.20 -0.55 8.42 8.69 1daqA1 LYS 56 HA -0.15 -0.02 0.35 -0.75 4.32 3.76 1daqA1 LYS 56 HB2 -0.06 -0.02 0.13 -0.04 1.87 1.88 1daqA1 LYS 56 HB3 -0.06 -0.11 0.15 -0.04 1.79 1.73 1daqA1 LYS 56 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.33 1daqA1 LYS 56 HG3 -0.03 0.31 -0.08 -0.04 1.46 1.62 1daqA1 LYS 56 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1daqA1 LYS 56 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.54 1daqA1 LYS 56 HE2 -0.01 0.02 -0.13 -0.04 2.99 2.83 1daqA1 LYS 56 HE3 -0.02 0.02 -0.14 -0.04 2.99 2.81 1daqA1 ARG 57 H -0.05 0.13 -1.17 -0.55 8.46 6.82 1daqA1 ARG 57 HA -0.01 0.13 0.70 -0.75 4.34 4.41 1daqA1 ARG 57 HB2 0.03 0.06 -0.04 -0.04 1.90 1.91 1daqA1 ARG 57 HB3 0.06 0.01 -0.04 -0.04 1.80 1.79 1daqA1 ARG 57 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 1daqA1 ARG 57 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 1daqA1 ARG 57 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 1daqA1 ARG 57 HD3 0.02 0.00 -0.06 -0.04 3.22 3.15 1daqA1 TYR 58 H 0.05 0.70 0.21 -0.55 8.29 8.69 1daqA1 TYR 58 HA 0.00 0.11 0.76 -0.75 4.56 4.67 1daqA1 TYR 58 HB2 0.02 -0.14 0.11 -0.04 3.06 3.00 1daqA1 TYR 58 HB3 0.02 0.19 0.16 -0.04 2.98 3.31 1daqA1 TYR 58 HD2 0.03 -0.00 -0.35 -0.04 7.15 6.79 1daqA1 TYR 58 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.78 1daqA1 ILE 59 H -0.84 1.05 0.24 -0.55 8.25 8.14 1daqA1 ILE 59 HA -0.36 0.00 0.38 -0.75 4.18 3.44 1daqA1 ILE 59 HB -0.32 -0.06 -0.01 -0.04 1.89 1.46 1daqA1 ILE 59 HG12 -0.29 -0.18 -0.65 -0.04 1.49 0.33 1daqA1 ILE 59 HG13 -0.25 0.04 -0.20 -0.04 1.21 0.75 1daqA1 ILE 59 HG23 -1.52 -0.11 -0.00 -0.04 0.93 -0.75 1daqA1 ILE 59 HD13 -0.12 -0.03 -0.21 -0.04 0.88 0.48 1daqA1 LEU 60 H -0.12 0.09 -1.09 -0.55 8.37 6.70 1daqA1 LEU 60 HA -0.06 0.04 0.30 -0.75 4.35 3.87 1daqA1 LEU 60 HB2 -0.04 0.19 -0.05 -0.04 1.64 1.69 1daqA1 LEU 60 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1daqA1 LEU 60 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 1daqA1 LEU 60 HD13 -0.03 0.05 0.08 -0.04 0.93 0.99 1daqA1 LEU 60 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1daqA1 LYS 61 H 0.01 0.12 -0.28 -0.55 8.42 7.71 1daqA1 LYS 61 HA 0.01 0.13 0.34 -0.75 4.32 4.05 1daqA1 LYS 61 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1daqA1 LYS 61 HB3 0.00 0.28 -0.02 -0.04 1.79 2.01 1daqA1 LYS 61 HG2 0.02 0.03 -0.19 -0.04 1.46 1.28 1daqA1 LYS 61 HG3 0.01 0.01 -0.10 -0.04 1.46 1.33 1daqA1 LYS 61 HD2 -0.00 0.06 -0.50 -0.04 1.69 1.21 1daqA1 LYS 61 HD3 0.01 -0.13 -0.05 -0.04 1.68 1.47 1daqA1 LYS 61 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1daqA1 LYS 61 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1daqA1 GLU 62 H 0.05 0.09 0.16 -0.55 8.60 8.36 1daqA1 GLU 62 HA 0.05 0.09 0.33 -0.75 4.29 4.01 1daqA1 GLU 62 HB2 0.10 0.05 0.29 -0.04 2.09 2.49 1daqA1 GLU 62 HB3 0.10 -0.18 0.11 -0.04 1.99 1.98 1daqA1 GLU 62 HG2 0.02 -0.01 0.09 -0.04 2.34 2.41 1daqA1 GLU 62 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 1daqA1 ILE 63 H 0.14 0.06 -0.71 -0.55 8.25 7.19 1daqA1 ILE 63 HA 0.45 -0.17 0.17 -0.75 4.18 3.88 1daqA1 ILE 63 HB 0.16 -0.09 0.00 -0.04 1.89 1.91 1daqA1 ILE 63 HG12 0.10 0.03 -0.03 -0.04 1.49 1.54 1daqA1 ILE 63 HG13 0.12 0.04 -0.28 -0.04 1.21 1.04 1daqA1 ILE 63 HG23 0.05 0.05 -0.08 -0.04 0.93 0.91 1daqA1 ILE 63 HD13 0.28 -0.02 -0.16 -0.04 0.88 0.95 1daqA1 ASP 64 H 0.06 -0.18 0.16 -0.55 8.40 7.88 1daqA1 ASP 64 HA 0.03 -0.00 0.34 -0.75 4.63 4.25 1daqA1 ASP 64 HB2 0.04 0.28 -0.34 -0.04 2.71 2.65 1daqA1 ASP 64 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.55 1daqA1 THR 65 H -0.02 0.04 0.22 -0.55 8.28 7.97 1daqA1 THR 65 HA -0.07 0.23 0.90 -0.75 4.39 4.70 1daqA1 THR 65 HB -0.03 0.01 -0.07 -0.04 4.32 4.19 1daqA1 THR 65 HG23 -0.08 -0.01 -0.28 -0.04 1.22 0.81 1daqA1 LEU 66 H -0.08 0.01 0.08 -0.55 8.37 7.84 1daqA1 LEU 66 HA -0.20 0.02 0.35 -0.75 4.35 3.77 1daqA1 LEU 66 HB2 -1.31 -0.06 -0.10 -0.04 1.64 0.12 1daqA1 LEU 66 HB3 -0.23 0.30 -0.13 -0.04 1.64 1.55 1daqA1 LEU 66 HG -0.18 -0.00 -0.15 -0.04 1.64 1.27 1daqA1 LEU 66 HD13 -0.43 -0.00 -0.06 -0.04 0.93 0.39 1daqA1 LEU 66 HD23 0.24 0.00 0.08 -0.04 0.89 1.17 1daqA1 PRO 67 HA -0.49 0.16 0.44 -0.51 4.44 4.04 1daqA1 PRO 67 HB2 -0.13 0.05 0.15 -0.04 2.28 2.31 1daqA1 PRO 67 HB3 -0.15 0.04 0.06 -0.04 2.02 1.93 1daqA1 PRO 67 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 1daqA1 PRO 67 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1daqA1 PRO 67 HD2 0.07 0.08 0.10 -0.04 3.68 3.89 1daqA1 PRO 67 HD3 -0.01 -0.01 0.17 -0.04 3.65 3.76 1daqA1 TYR 68 H -0.24 0.65 0.01 -0.55 8.29 8.16 1daqA1 TYR 68 HA 0.02 -0.09 0.29 -0.75 4.56 4.03 1daqA1 TYR 68 HB2 0.02 -0.03 -0.01 -0.04 3.06 3.00 1daqA1 TYR 68 HB3 0.02 0.01 0.11 -0.04 2.98 3.08 1daqA1 TYR 68 HD2 -0.00 0.07 0.12 -0.04 7.15 7.30 1daqA1 TYR 68 HE2 -0.03 0.01 0.04 -0.04 6.85 6.84 1daqA1 LYS 69 H 0.09 0.15 0.26 -0.55 8.42 8.36 1daqA1 LYS 69 HA 0.08 0.10 0.76 -0.75 4.32 4.50 1daqA1 LYS 69 HB2 -0.01 0.26 -0.12 -0.04 1.87 1.96 1daqA1 LYS 69 HB3 0.02 -0.00 0.02 -0.04 1.79 1.78 1daqA1 LYS 69 HG2 0.02 -0.18 0.18 -0.04 1.46 1.45 1daqA1 LYS 69 HG3 0.00 0.05 0.10 -0.04 1.46 1.57 1daqA1 LYS 69 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1daqA1 LYS 69 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1daqA1 LYS 69 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1daqA1 LYS 69 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 1daqA1 ASN 70 H 0.04 0.14 0.15 -0.55 8.53 8.32 1daqA1 ASN 70 HA 0.04 0.09 0.62 -0.75 4.76 4.76 1daqA1 ASN 70 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 1daqA1 ASN 70 HB3 0.02 0.05 -0.04 -0.04 2.79 2.78 1daqA1 ASN 70 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1daqA1 ASN 70 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1daqA1 GLY 71 H 0.02 0.05 0.08 -0.55 8.43 8.04 1daqA1 GLY 71 HA2 0.01 0.10 0.17 -0.51 4.01 3.78 1daqA1 GLY 71 HA3 0.02 0.18 0.32 -0.51 4.01 4.01