============================================================================= 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 4 0.840 54.699 120.453 31.290 -99.200 -91.000 HIS 7 0.900 57.891 118.601 42.540 -99.200 -91.000 TYR 30 0.840 57.298 129.300 36.374 -99.200 -91.000 TYR 34 0.840 47.911 133.893 41.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bduG1 SER 2 HA 0.04 -0.05 0.16 -0.75 4.49 3.89 3bduG1 SER 2 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.87 3bduG1 SER 2 HB3 0.06 -0.08 0.07 -0.04 3.93 3.93 3bduG1 SER 3 H 0.08 0.18 0.16 -0.55 8.46 8.33 3bduG1 SER 3 HA -0.01 0.13 0.64 -0.75 4.49 4.49 3bduG1 SER 3 HB2 -0.12 0.02 0.06 -0.04 3.95 3.87 3bduG1 SER 3 HB3 -0.04 0.12 -0.12 -0.04 3.93 3.85 3bduG1 ASN 4 H -0.05 0.20 0.18 -0.55 8.53 8.32 3bduG1 ASN 4 HA 0.10 0.15 0.89 -0.75 4.76 5.15 3bduG1 ASN 4 HB2 -0.03 0.01 0.12 -0.04 2.88 2.93 3bduG1 ASN 4 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 3bduG1 ASN 4 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 3bduG1 ASN 4 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3bduG1 TYR 5 H 0.16 0.61 0.45 -0.55 8.29 8.96 3bduG1 TYR 5 HA -0.01 0.23 1.05 -0.75 4.56 5.08 3bduG1 TYR 5 HB2 -0.02 0.03 0.03 -0.04 3.06 3.06 3bduG1 TYR 5 HB3 -0.03 0.09 -0.06 -0.04 2.98 2.94 3bduG1 TYR 5 HD2 -0.00 0.04 -0.38 -0.04 7.15 6.77 3bduG1 TYR 5 HE2 0.00 -0.05 -0.09 -0.04 6.85 6.67 3bduG1 VAL 6 H 0.07 0.79 0.37 -0.55 8.24 8.92 3bduG1 VAL 6 HA -0.04 0.21 1.13 -0.75 4.13 4.67 3bduG1 VAL 6 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3bduG1 VAL 6 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.50 3bduG1 VAL 6 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 3bduG1 LEU 7 H -0.14 0.56 0.34 -0.55 8.37 8.58 3bduG1 LEU 7 HA 0.02 0.35 1.14 -0.75 4.35 5.11 3bduG1 LEU 7 HB2 -0.20 -0.13 0.08 -0.04 1.64 1.35 3bduG1 LEU 7 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.46 3bduG1 LEU 7 HG -0.13 0.08 -0.17 -0.04 1.64 1.37 3bduG1 LEU 7 HD13 -0.31 -0.03 -0.20 -0.04 0.93 0.34 3bduG1 LEU 7 HD23 -0.40 -0.02 -0.17 -0.04 0.89 0.26 3bduG1 HIS 8 H 0.16 0.69 0.27 -0.55 8.41 8.99 3bduG1 HIS 8 HA -0.02 0.27 1.10 -0.75 4.63 5.22 3bduG1 HIS 8 HB2 -0.01 -0.12 0.21 -0.04 3.26 3.30 3bduG1 HIS 8 HB3 -0.01 0.04 0.06 -0.04 3.20 3.25 3bduG1 HIS 8 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3bduG1 HIS 8 HE1 -0.01 0.04 -0.20 -0.04 7.75 7.54 3bduG1 THR 9 H 0.00 0.57 0.30 -0.55 8.28 8.60 3bduG1 THR 9 HA 0.02 0.32 0.87 -0.75 4.39 4.84 3bduG1 THR 9 HB 0.01 0.06 0.20 -0.04 4.32 4.55 3bduG1 THR 9 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.12 3bduG1 ASN 10 H 0.02 0.44 0.23 -0.55 8.53 8.67 3bduG1 ASN 10 HA 0.02 0.13 0.57 -0.75 4.76 4.73 3bduG1 ASN 10 HB2 0.01 -0.01 0.09 -0.04 2.88 2.94 3bduG1 ASN 10 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 3bduG1 ASN 10 HD21 0.01 0.05 -0.08 -0.04 7.03 6.97 3bduG1 ASN 10 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 3bduG1 ASP 11 H 0.02 0.04 -0.37 -0.55 8.40 7.53 3bduG1 ASP 11 HA 0.01 0.23 0.80 -0.75 4.63 4.92 3bduG1 ASP 11 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 3bduG1 ASP 11 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 3bduG1 GLY 12 H 0.02 0.22 -0.50 -0.55 8.43 7.62 3bduG1 GLY 12 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 3bduG1 GLY 12 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 3bduG1 ARG 13 H 0.01 0.19 -0.00 -0.55 8.46 8.10 3bduG1 ARG 13 HA -0.01 0.15 0.70 -0.75 4.34 4.43 3bduG1 ARG 13 HB2 0.00 0.18 -0.17 -0.04 1.90 1.87 3bduG1 ARG 13 HB3 -0.00 -0.13 -0.13 -0.04 1.80 1.50 3bduG1 ARG 13 HG2 -0.02 -0.03 -0.38 -0.04 1.67 1.19 3bduG1 ARG 13 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 3bduG1 ARG 13 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 3bduG1 ARG 13 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 3bduG1 THR 14 H -0.06 0.23 0.15 -0.55 8.28 8.05 3bduG1 THR 14 HA -0.24 0.49 1.20 -0.75 4.39 5.09 3bduG1 THR 14 HB -0.34 0.05 -0.03 -0.04 4.32 3.96 3bduG1 THR 14 HG23 -0.20 -0.01 -0.16 -0.04 1.22 0.81 3bduG1 ILE 15 H -0.15 0.55 0.29 -0.55 8.25 8.38 3bduG1 ILE 15 HA -0.05 0.15 1.06 -0.75 4.18 4.59 3bduG1 ILE 15 HB 0.00 -0.01 -0.07 -0.04 1.89 1.77 3bduG1 ILE 15 HG12 0.24 -0.02 -0.14 -0.04 1.49 1.54 3bduG1 ILE 15 HG13 0.03 0.10 -0.50 -0.04 1.21 0.80 3bduG1 ILE 15 HG23 -0.18 0.01 -0.01 -0.04 0.93 0.71 3bduG1 ILE 15 HD13 0.08 -0.07 0.11 -0.04 0.88 0.96 3bduG1 VAL 16 H -0.03 0.10 0.21 -0.55 8.24 7.97 3bduG1 VAL 16 HA -0.03 0.25 0.83 -0.75 4.13 4.43 3bduG1 VAL 16 HB -0.04 -0.13 0.17 -0.04 2.12 2.09 3bduG1 VAL 16 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3bduG1 VAL 16 HG23 -0.05 0.01 0.00 -0.04 0.95 0.88 3bduG1 ALA 17 H 0.04 0.82 0.47 -0.55 8.40 9.18 3bduG1 ALA 17 HA 0.18 0.19 1.00 -0.75 4.34 4.96 3bduG1 ALA 17 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.35 3bduG1 GLU 18 H 0.12 0.88 0.26 -0.55 8.60 9.31 3bduG1 GLU 18 HA 0.08 0.01 0.72 -0.75 4.29 4.36 3bduG1 GLU 18 HB2 0.06 0.03 0.17 -0.04 2.09 2.30 3bduG1 GLU 18 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 3bduG1 GLU 18 HG2 0.03 -0.04 -0.10 -0.04 2.34 2.20 3bduG1 GLU 18 HG3 0.04 -0.02 -0.27 -0.04 2.34 2.05 3bduG1 GLY 19 H 0.19 0.29 0.13 -0.55 8.43 8.50 3bduG1 GLY 19 HA2 0.16 -0.01 0.40 -0.51 4.01 4.04 3bduG1 GLY 19 HA3 0.07 0.15 0.74 -0.51 4.01 4.47 3bduG1 LYS 20 H -0.03 0.06 0.10 -0.55 8.42 7.99 3bduG1 LYS 20 HA -1.37 0.11 0.40 -0.75 4.32 2.71 3bduG1 LYS 20 HB2 -0.36 -0.04 0.08 -0.04 1.87 1.51 3bduG1 LYS 20 HB3 -0.17 -0.06 0.11 -0.04 1.79 1.63 3bduG1 LYS 20 HG2 -0.28 0.26 -0.31 -0.04 1.46 1.09 3bduG1 LYS 20 HG3 -0.55 -0.01 -0.02 -0.04 1.46 0.84 3bduG1 LYS 20 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 3bduG1 LYS 20 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 3bduG1 LYS 20 HE2 -0.08 0.08 -0.03 -0.04 2.99 2.92 3bduG1 LYS 20 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3bduG1 PRO 21 HA 0.00 0.25 0.56 -0.51 4.44 4.74 3bduG1 PRO 21 HB2 -0.11 -0.05 -0.09 -0.04 2.28 1.99 3bduG1 PRO 21 HB3 -0.02 0.02 -0.20 -0.04 2.02 1.78 3bduG1 PRO 21 HG2 -0.19 0.00 -0.10 -0.04 2.03 1.71 3bduG1 PRO 21 HG3 -0.08 0.02 -0.06 -0.04 2.03 1.87 3bduG1 PRO 21 HD2 -0.44 0.04 0.12 -0.04 3.68 3.35 3bduG1 PRO 21 HD3 -0.45 0.27 0.23 -0.04 3.65 3.66 3bduG1 LYS 22 H 0.01 0.59 0.34 -0.55 8.42 8.80 3bduG1 LYS 22 HA -0.03 0.14 0.77 -0.75 4.32 4.43 3bduG1 LYS 22 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.76 3bduG1 LYS 22 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 3bduG1 LYS 22 HG2 -0.06 0.05 -0.20 -0.04 1.46 1.21 3bduG1 LYS 22 HG3 -0.06 0.27 -0.51 -0.04 1.46 1.11 3bduG1 LYS 22 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 3bduG1 LYS 22 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 3bduG1 LYS 22 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 3bduG1 LYS 22 HE3 -0.04 0.07 -0.03 -0.04 2.99 2.94 3bduG1 VAL 23 H -0.01 0.16 0.10 -0.55 8.24 7.94 3bduG1 VAL 23 HA 0.01 0.08 0.38 -0.75 4.13 3.85 3bduG1 VAL 23 HB -0.00 -0.01 0.08 -0.04 2.12 2.14 3bduG1 VAL 23 HG13 0.00 -0.02 -0.35 -0.04 0.97 0.56 3bduG1 VAL 23 HG23 0.00 0.04 -0.05 -0.04 0.95 0.90 3bduG1 ASP 24 H 0.01 0.20 0.18 -0.55 8.40 8.24 3bduG1 ASP 24 HA 0.00 0.17 0.68 -0.75 4.63 4.73 3bduG1 ASP 24 HB2 0.00 0.14 0.13 -0.04 2.71 2.95 3bduG1 ASP 24 HB3 0.00 -0.05 0.24 -0.04 2.70 2.85 3bduG1 ASP 25 H -0.00 0.30 0.11 -0.55 8.40 8.26 3bduG1 ASP 25 HA 0.00 0.07 0.28 -0.75 4.63 4.22 3bduG1 ASP 25 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 3bduG1 ASP 25 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 3bduG1 GLU 26 H -0.00 -0.01 -0.53 -0.55 8.60 7.51 3bduG1 GLU 26 HA -0.00 0.17 0.60 -0.75 4.29 4.31 3bduG1 GLU 26 HB2 -0.00 -0.05 0.00 -0.04 2.09 2.00 3bduG1 GLU 26 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 3bduG1 GLU 26 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 3bduG1 GLU 26 HG3 -0.00 -0.07 -0.05 -0.04 2.34 2.18 3bduG1 THR 27 H 0.00 0.21 -0.06 -0.55 8.28 7.88 3bduG1 THR 27 HA 0.00 0.26 0.96 -0.75 4.39 4.86 3bduG1 THR 27 HB 0.00 0.01 0.01 -0.04 4.32 4.31 3bduG1 THR 27 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 3bduG1 GLY 28 H 0.00 0.59 0.09 -0.55 8.43 8.57 3bduG1 GLY 28 HA2 0.00 0.02 0.14 -0.51 4.01 3.66 3bduG1 GLY 28 HA3 0.00 0.17 0.43 -0.51 4.01 4.11 3bduG1 ILE 30 HA 0.03 -0.14 0.00 -0.75 4.18 3.32 3bduG1 ILE 30 HB 0.05 0.04 0.03 -0.04 1.89 1.97 3bduG1 ILE 30 HG12 0.00 -0.05 -0.11 -0.04 1.49 1.30 3bduG1 ILE 30 HG13 0.01 -0.05 0.14 -0.04 1.21 1.27 3bduG1 ILE 30 HG23 0.02 -0.00 -0.39 -0.04 0.93 0.51 3bduG1 ILE 30 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 3bduG1 SER 31 H 0.05 0.77 0.25 -0.55 8.46 8.98 3bduG1 SER 31 HA 0.07 0.24 1.08 -0.75 4.49 5.12 3bduG1 SER 31 HB2 0.01 -0.14 0.11 -0.04 3.95 3.89 3bduG1 SER 31 HB3 0.02 0.10 0.17 -0.04 3.93 4.17 3bduG1 TYR 32 H -0.13 0.78 0.43 -0.55 8.29 8.82 3bduG1 TYR 32 HA -0.02 0.13 0.50 -0.75 4.56 4.41 3bduG1 TYR 32 HB2 -0.02 0.04 -0.03 -0.04 3.06 3.01 3bduG1 TYR 32 HB3 -0.03 0.05 -0.30 -0.04 2.98 2.65 3bduG1 TYR 32 HD2 -0.00 0.07 -0.43 -0.04 7.15 6.74 3bduG1 TYR 32 HE2 0.00 -0.02 -0.29 -0.04 6.85 6.50 3bduG1 THR 33 H 0.13 0.32 0.09 -0.55 8.28 8.28 3bduG1 THR 33 HA -0.10 0.19 0.83 -0.75 4.39 4.55 3bduG1 THR 33 HB 0.04 0.10 0.17 -0.04 4.32 4.60 3bduG1 THR 33 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.92 3bduG1 ASP 34 H -0.05 0.54 0.18 -0.55 8.40 8.52 3bduG1 ASP 34 HA 0.18 0.35 0.68 -0.75 4.63 5.09 3bduG1 ASP 34 HB2 0.07 -0.12 0.26 -0.04 2.71 2.88 3bduG1 ASP 34 HB3 0.10 0.08 0.10 -0.04 2.70 2.93 3bduG1 ALA 35 H -0.04 0.21 0.22 -0.55 8.40 8.25 3bduG1 ALA 35 HA -0.03 0.14 0.40 -0.75 4.34 4.10 3bduG1 ALA 35 HB3 -0.20 0.01 0.11 -0.04 1.41 1.29 3bduG1 TYR 36 H -0.05 0.04 -0.13 -0.55 8.29 7.61 3bduG1 TYR 36 HA 0.01 0.15 0.45 -0.75 4.56 4.41 3bduG1 TYR 36 HB2 -0.00 -0.07 0.02 -0.04 3.06 2.96 3bduG1 TYR 36 HB3 -0.00 0.06 0.11 -0.04 2.98 3.10 3bduG1 TYR 36 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 3bduG1 TYR 36 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 3bduG1 GLY 37 H 0.06 0.37 -0.90 -0.55 8.43 7.42 3bduG1 GLY 37 HA2 0.04 0.11 0.19 -0.51 4.01 3.84 3bduG1 GLY 37 HA3 0.05 0.08 0.41 -0.51 4.01 4.04 3bduG1 GLN 38 H 0.07 -0.08 -0.33 -0.55 8.47 7.59 3bduG1 GLN 38 HA -0.00 0.18 0.75 -0.75 4.36 4.54 3bduG1 GLN 38 HB2 0.04 0.05 -0.09 -0.04 2.15 2.11 3bduG1 GLN 38 HB3 0.04 -0.10 -0.02 -0.04 2.02 1.90 3bduG1 GLN 38 HG2 -0.03 0.19 -0.12 -0.04 2.40 2.40 3bduG1 GLN 38 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.37 3bduG1 GLN 38 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 3bduG1 GLN 38 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 3bduG1 GLN 39 H -0.04 0.13 0.17 -0.55 8.47 8.18 3bduG1 GLN 39 HA -0.12 0.15 0.59 -0.75 4.36 4.22 3bduG1 GLN 39 HB2 -0.05 -0.04 0.16 -0.04 2.15 2.17 3bduG1 GLN 39 HB3 -0.07 0.03 0.01 -0.04 2.02 1.94 3bduG1 GLN 39 HG2 -0.04 0.04 -0.00 -0.04 2.40 2.36 3bduG1 GLN 39 HG3 -0.03 -0.00 0.08 -0.04 2.39 2.40 3bduG1 GLN 39 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 3bduG1 GLN 39 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 3bduG1 GLN 40 H -0.38 0.86 0.52 -0.55 8.47 8.93 3bduG1 GLN 40 HA -0.18 0.14 0.91 -0.75 4.36 4.47 3bduG1 GLN 40 HB2 -1.50 0.00 -0.04 -0.04 2.15 0.57 3bduG1 GLN 40 HB3 -0.35 0.00 -0.01 -0.04 2.02 1.62 3bduG1 GLN 40 HG2 -0.23 0.09 -0.39 -0.04 2.40 1.83 3bduG1 GLN 40 HG3 -0.16 -0.07 -0.08 -0.04 2.39 2.03 3bduG1 GLN 40 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 3bduG1 GLN 40 HE22 -0.03 -0.09 -0.24 -0.04 7.69 7.29 3bduG1 GLN 41 H -0.07 0.25 0.20 -0.55 8.47 8.30 3bduG1 GLN 41 HA 0.05 0.39 0.94 -0.75 4.36 4.99 3bduG1 GLN 41 HB2 -0.01 -0.05 -0.00 -0.04 2.15 2.05 3bduG1 GLN 41 HB3 0.02 0.04 -0.07 -0.04 2.02 1.97 3bduG1 GLN 41 HG2 -0.04 0.16 -0.19 -0.04 2.40 2.29 3bduG1 GLN 41 HG3 -0.04 -0.04 -0.26 -0.04 2.39 2.01 3bduG1 GLN 41 HE21 -0.01 -0.09 -0.03 -0.04 6.97 6.80 3bduG1 GLN 41 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 3bduG1 ILE 42 H 0.12 0.79 0.23 -0.55 8.25 8.84 3bduG1 ILE 42 HA 0.07 0.06 0.83 -0.75 4.18 4.38 3bduG1 ILE 42 HB 0.19 -0.02 -0.23 -0.04 1.89 1.78 3bduG1 ILE 42 HG12 0.04 0.17 -0.25 -0.04 1.49 1.41 3bduG1 ILE 42 HG13 0.05 -0.07 0.03 -0.04 1.21 1.19 3bduG1 ILE 42 HG23 0.08 0.04 -0.15 -0.04 0.93 0.86 3bduG1 ILE 42 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 3bduG1 ASN 43 H 0.03 0.10 0.07 -0.55 8.53 8.18 3bduG1 ASN 43 HA 0.02 0.11 0.32 -0.75 4.76 4.46 3bduG1 ASN 43 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 3bduG1 ASN 43 HB3 0.02 -0.06 0.07 -0.04 2.79 2.78 3bduG1 ASN 43 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3bduG1 ASN 43 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 3bduG1 ARG 44 H 0.01 0.24 0.20 -0.55 8.46 8.35 3bduG1 ARG 44 HA 0.01 0.13 0.39 -0.75 4.34 4.11 3bduG1 ARG 44 HB2 0.01 0.10 0.27 -0.04 1.90 2.23 3bduG1 ARG 44 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 3bduG1 ARG 44 HG2 0.00 0.04 0.09 -0.04 1.67 1.76 3bduG1 ARG 44 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 3bduG1 ARG 44 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 3bduG1 ARG 44 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3bduG1 ASP 45 H 0.01 0.04 -0.26 -0.55 8.40 7.64 3bduG1 ASP 45 HA 0.01 0.15 0.39 -0.75 4.63 4.42 3bduG1 ASP 45 HB2 0.01 -0.03 -0.03 -0.04 2.71 2.62 3bduG1 ASP 45 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 3bduG1 ASN 46 H 0.01 0.54 -0.58 -0.55 8.53 7.96 3bduG1 ASN 46 HA 0.01 0.13 0.77 -0.75 4.76 4.92 3bduG1 ASN 46 HB2 0.02 -0.06 0.00 -0.04 2.88 2.79 3bduG1 ASN 46 HB3 0.02 0.14 -0.01 -0.04 2.79 2.91 3bduG1 ASN 46 HD21 0.02 -0.03 0.02 -0.04 7.03 6.99 3bduG1 ASN 46 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 3bduG1 VAL 47 H 0.01 0.53 -0.23 -0.55 8.24 7.99 3bduG1 VAL 47 HA 0.01 0.07 0.86 -0.75 4.13 4.31 3bduG1 VAL 47 HB -0.00 0.09 0.14 -0.04 2.12 2.31 3bduG1 VAL 47 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 3bduG1 VAL 47 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 3bduG1 LYS 48 H 0.03 0.67 0.35 -0.55 8.42 8.92 3bduG1 LYS 48 HA 0.01 0.10 0.60 -0.75 4.32 4.28 3bduG1 LYS 48 HB2 0.02 -0.07 -0.13 -0.04 1.87 1.66 3bduG1 LYS 48 HB3 0.05 0.11 0.04 -0.04 1.79 1.94 3bduG1 LYS 48 HG2 -0.02 -0.01 -0.27 -0.04 1.46 1.12 3bduG1 LYS 48 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 3bduG1 LYS 48 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 3bduG1 LYS 48 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.53 3bduG1 LYS 48 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 3bduG1 LYS 48 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3bduG1 GLU 49 H 0.06 0.34 0.18 -0.55 8.60 8.63 3bduG1 GLU 49 HA 0.01 0.21 0.52 -0.75 4.29 4.28 3bduG1 GLU 49 HB2 -0.10 -0.05 -0.01 -0.04 2.09 1.89 3bduG1 GLU 49 HB3 -0.05 0.05 0.10 -0.04 1.99 2.05 3bduG1 GLU 49 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 3bduG1 GLU 49 HG3 -0.03 0.10 -0.47 -0.04 2.34 1.89 3bduG1 ALA 51 HA 0.05 -0.09 0.31 -0.75 4.34 3.86 3bduG1 ALA 51 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 3bduG1 LYS 52 H -0.05 0.10 0.13 -0.55 8.42 8.05 3bduG1 LYS 52 HA -0.80 0.20 0.82 -0.75 4.32 3.79 3bduG1 LYS 52 HB2 -0.25 0.00 0.09 -0.04 1.87 1.66 3bduG1 LYS 52 HB3 -0.16 -0.04 0.18 -0.04 1.79 1.73 3bduG1 LYS 52 HG2 -0.31 -0.07 -0.21 -0.04 1.46 0.83 3bduG1 LYS 52 HG3 -0.97 0.09 -0.04 -0.04 1.46 0.50 3bduG1 LYS 52 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3bduG1 LYS 52 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 3bduG1 LYS 52 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.80 3bduG1 LYS 52 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 3bduG1 GLY 53 H -0.30 0.72 0.20 -0.55 8.43 8.50 3bduG1 GLY 53 HA2 -0.09 0.16 0.49 -0.51 4.01 4.06 3bduG1 GLY 53 HA3 -0.09 -0.01 0.12 -0.51 4.01 3.52