============================================================================= 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. TYR 1 0.840 23.793 -6.628 -0.875 -99.200 -91.000 HIS 23 0.900 -5.225 -9.101 -3.950 -99.200 -91.000 HIS 47 0.900 -13.848 -4.549 2.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA8 TYR 1 HA 0.00 -0.09 0.18 -0.75 4.56 3.89 1balA8 TYR 1 HB2 0.00 -0.03 0.04 -0.04 3.06 3.03 1balA8 TYR 1 HB3 0.00 -0.01 0.01 -0.04 2.98 2.94 1balA8 TYR 1 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.01 1balA8 TYR 1 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 1balA8 ALA 2 H -0.52 0.14 -0.09 -0.55 8.40 7.39 1balA8 ALA 2 HA -0.09 0.13 0.60 -0.75 4.34 4.22 1balA8 ALA 2 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 1balA8 SER 3 H -0.11 0.11 0.10 -0.55 8.46 8.00 1balA8 SER 3 HA -0.10 0.02 0.43 -0.75 4.49 4.10 1balA8 SER 3 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 1balA8 SER 3 HB3 -0.07 0.13 -0.04 -0.04 3.93 3.91 1balA8 LEU 4 H -0.08 0.08 0.15 -0.55 8.37 7.98 1balA8 LEU 4 HA -0.11 0.08 0.34 -0.75 4.35 3.91 1balA8 LEU 4 HB2 -0.03 0.02 0.18 -0.04 1.64 1.77 1balA8 LEU 4 HB3 -0.03 -0.08 0.12 -0.04 1.64 1.62 1balA8 LEU 4 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1balA8 LEU 4 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.75 1balA8 LEU 4 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1balA8 GLU 5 H -0.04 0.01 -0.07 -0.55 8.60 7.95 1balA8 GLU 5 HA -0.02 -0.02 0.33 -0.75 4.29 3.83 1balA8 GLU 5 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1balA8 GLU 5 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1balA8 GLU 5 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1balA8 GLU 5 HG3 -0.02 -0.08 0.09 -0.04 2.34 2.28 1balA8 GLU 6 H -0.02 0.04 0.22 -0.55 8.60 8.30 1balA8 GLU 6 HA -0.03 0.01 0.52 -0.75 4.29 4.05 1balA8 GLU 6 HB2 -0.08 0.26 -0.38 -0.04 2.09 1.86 1balA8 GLU 6 HB3 -0.04 -0.11 0.06 -0.04 1.99 1.86 1balA8 GLU 6 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1balA8 GLU 6 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 1balA8 GLN 7 H -0.01 0.15 0.17 -0.55 8.47 8.24 1balA8 GLN 7 HA 0.01 0.18 0.64 -0.75 4.36 4.43 1balA8 GLN 7 HB2 0.02 0.02 0.16 -0.04 2.15 2.31 1balA8 GLN 7 HB3 0.02 -0.10 0.22 -0.04 2.02 2.12 1balA8 GLN 7 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 1balA8 GLN 7 HG3 0.02 0.00 -0.10 -0.04 2.39 2.27 1balA8 GLN 7 HE21 0.18 0.02 0.02 -0.04 6.97 7.15 1balA8 GLN 7 HE22 0.11 -0.00 0.02 -0.04 7.69 7.77 1balA8 ASN 8 H 0.01 0.08 0.12 -0.55 8.53 8.19 1balA8 ASN 8 HA 0.01 -0.04 0.42 -0.75 4.76 4.39 1balA8 ASN 8 HB2 0.01 -0.07 -0.19 -0.04 2.88 2.58 1balA8 ASN 8 HB3 0.00 0.16 0.20 -0.04 2.79 3.11 1balA8 ASN 8 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1balA8 ASN 8 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1balA8 ASN 9 H 0.01 0.16 0.12 -0.55 8.53 8.27 1balA8 ASN 9 HA 0.00 0.01 0.48 -0.75 4.76 4.50 1balA8 ASN 9 HB2 0.00 0.12 -0.55 -0.04 2.88 2.41 1balA8 ASN 9 HB3 0.00 0.04 -0.05 -0.04 2.79 2.74 1balA8 ASN 9 HD21 0.00 0.19 0.03 -0.04 7.03 7.22 1balA8 ASN 9 HD22 0.00 -0.17 -0.13 -0.04 7.74 7.40 1balA8 ASP 10 H 0.00 0.10 0.06 -0.55 8.40 8.01 1balA8 ASP 10 HA 0.00 0.18 0.60 -0.75 4.63 4.65 1balA8 ASP 10 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1balA8 ASP 10 HB3 0.00 -0.02 0.15 -0.04 2.70 2.80 1balA8 ALA 11 H 0.00 0.13 0.06 -0.55 8.40 8.05 1balA8 ALA 11 HA 0.01 0.21 0.61 -0.75 4.34 4.42 1balA8 ALA 11 HB3 0.00 0.00 0.15 -0.04 1.41 1.53 1balA8 LEU 12 H 0.01 0.51 -0.53 -0.55 8.37 7.81 1balA8 LEU 12 HA 0.01 0.06 0.80 -0.75 4.35 4.47 1balA8 LEU 12 HB2 0.00 -0.05 -0.09 -0.04 1.64 1.46 1balA8 LEU 12 HB3 0.00 0.08 -0.09 -0.04 1.64 1.59 1balA8 LEU 12 HG 0.00 0.12 -0.48 -0.04 1.64 1.25 1balA8 LEU 12 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1balA8 LEU 12 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1balA8 SER 13 H 0.01 0.07 0.12 -0.55 8.46 8.12 1balA8 SER 13 HA 0.01 0.32 0.80 -0.75 4.49 4.86 1balA8 SER 13 HB2 0.01 -0.17 -0.07 -0.04 3.95 3.68 1balA8 SER 13 HB3 0.01 0.12 0.04 -0.04 3.93 4.06 1balA8 PRO 14 HA 0.00 0.15 0.42 -0.51 4.44 4.50 1balA8 PRO 14 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1balA8 PRO 14 HB3 -0.00 0.12 0.10 -0.04 2.02 2.21 1balA8 PRO 14 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 1balA8 PRO 14 HG3 0.00 0.17 0.10 -0.04 2.03 2.26 1balA8 PRO 14 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1balA8 PRO 14 HD3 0.01 0.29 0.22 -0.04 3.65 4.12 1balA8 ALA 15 H 0.01 0.21 -0.05 -0.55 8.40 8.02 1balA8 ALA 15 HA -0.00 0.10 0.38 -0.75 4.34 4.07 1balA8 ALA 15 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1balA8 ILE 16 H 0.01 0.17 -1.04 -0.55 8.25 6.85 1balA8 ILE 16 HA 0.02 -0.02 0.25 -0.75 4.18 3.67 1balA8 ILE 16 HB 0.01 -0.11 0.15 -0.04 1.89 1.89 1balA8 ILE 16 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1balA8 ILE 16 HG13 0.01 -0.09 0.10 -0.04 1.21 1.19 1balA8 ILE 16 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1balA8 ILE 16 HD13 0.01 -0.04 0.09 -0.04 0.88 0.90 1balA8 ARG 17 H -0.00 0.23 -0.76 -0.55 8.46 7.38 1balA8 ARG 17 HA -0.01 0.12 0.68 -0.75 4.34 4.39 1balA8 ARG 17 HB2 -0.01 0.04 0.09 -0.04 1.90 1.99 1balA8 ARG 17 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 1balA8 ARG 17 HG2 -0.00 -0.00 -0.03 -0.04 1.67 1.60 1balA8 ARG 17 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 1balA8 ARG 17 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1balA8 ARG 17 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1balA8 ARG 18 H -0.01 0.12 -0.00 -0.55 8.46 8.02 1balA8 ARG 18 HA -0.04 0.11 0.70 -0.75 4.34 4.36 1balA8 ARG 18 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 1balA8 ARG 18 HB3 -0.04 0.03 0.15 -0.04 1.80 1.91 1balA8 ARG 18 HG2 -0.02 -0.00 -0.16 -0.04 1.67 1.45 1balA8 ARG 18 HG3 -0.01 0.01 0.03 -0.04 1.67 1.65 1balA8 ARG 18 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 1balA8 ARG 18 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1balA8 LEU 19 H -0.02 0.20 -0.78 -0.55 8.37 7.22 1balA8 LEU 19 HA -0.06 0.18 0.66 -0.75 4.35 4.38 1balA8 LEU 19 HB2 0.03 0.06 -0.23 -0.04 1.64 1.46 1balA8 LEU 19 HB3 0.03 0.04 -0.08 -0.04 1.64 1.59 1balA8 LEU 19 HG 0.22 0.01 0.01 -0.04 1.64 1.83 1balA8 LEU 19 HD13 0.12 -0.00 -0.10 -0.04 0.93 0.90 1balA8 LEU 19 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.80 1balA8 LEU 20 H -0.03 0.21 -0.05 -0.55 8.37 7.95 1balA8 LEU 20 HA 0.01 0.13 0.61 -0.75 4.35 4.34 1balA8 LEU 20 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 1balA8 LEU 20 HB3 -0.01 0.05 0.01 -0.04 1.64 1.64 1balA8 LEU 20 HG 0.02 -0.04 -0.06 -0.04 1.64 1.52 1balA8 LEU 20 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 1balA8 LEU 20 HD23 0.02 -0.02 0.06 -0.04 0.89 0.90 1balA8 ALA 21 H -0.07 0.16 -0.10 -0.55 8.40 7.84 1balA8 ALA 21 HA -0.05 0.13 0.50 -0.75 4.34 4.17 1balA8 ALA 21 HB3 -0.04 0.04 0.07 -0.04 1.41 1.43 1balA8 GLU 22 H -0.26 -0.01 -1.06 -0.55 8.60 6.73 1balA8 GLU 22 HA -0.16 0.18 0.69 -0.75 4.29 4.25 1balA8 GLU 22 HB2 -0.25 0.21 0.04 -0.04 2.09 2.05 1balA8 GLU 22 HB3 -1.05 0.05 -0.02 -0.04 1.99 0.93 1balA8 GLU 22 HG2 -0.07 0.00 0.01 -0.04 2.34 2.24 1balA8 GLU 22 HG3 -0.08 -0.01 0.08 -0.04 2.34 2.29 1balA8 HIS 23 H -0.27 0.00 -0.22 -0.55 8.41 7.38 1balA8 HIS 23 HA 0.01 0.21 0.74 -0.75 4.63 4.84 1balA8 HIS 23 HB2 0.02 -0.05 -0.06 -0.04 3.26 3.12 1balA8 HIS 23 HB3 0.02 0.02 0.05 -0.04 3.20 3.25 1balA8 HIS 23 HD2 0.01 -0.00 0.01 -0.04 6.97 6.95 1balA8 HIS 23 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 1balA8 ASN 24 H -0.02 0.13 0.06 -0.55 8.53 8.15 1balA8 ASN 24 HA 0.01 0.04 0.38 -0.75 4.76 4.44 1balA8 ASN 24 HB2 0.01 -0.04 0.11 -0.04 2.88 2.92 1balA8 ASN 24 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.72 1balA8 ASN 24 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 1balA8 ASN 24 HD22 0.03 -0.11 0.27 -0.04 7.74 7.89 1balA8 LEU 25 H 0.05 0.04 -0.03 -0.55 8.37 7.87 1balA8 LEU 25 HA 0.04 0.21 0.73 -0.75 4.35 4.58 1balA8 LEU 25 HB2 0.06 -0.09 0.03 -0.04 1.64 1.60 1balA8 LEU 25 HB3 0.03 0.01 -0.14 -0.04 1.64 1.49 1balA8 LEU 25 HG 0.10 0.17 -0.20 -0.04 1.64 1.66 1balA8 LEU 25 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 1balA8 LEU 25 HD23 0.12 0.00 0.00 -0.04 0.89 0.98 1balA8 ASP 26 H 0.00 0.22 0.14 -0.55 8.40 8.21 1balA8 ASP 26 HA -0.01 0.11 0.68 -0.75 4.63 4.65 1balA8 ASP 26 HB2 -0.01 0.09 0.20 -0.04 2.71 2.95 1balA8 ASP 26 HB3 -0.03 -0.07 0.15 -0.04 2.70 2.71 1balA8 ALA 27 H -0.02 0.28 0.19 -0.55 8.40 8.31 1balA8 ALA 27 HA -0.06 0.07 0.44 -0.75 4.34 4.03 1balA8 ALA 27 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1balA8 SER 28 H -0.03 -0.04 -0.61 -0.55 8.46 7.24 1balA8 SER 28 HA -0.02 0.07 0.30 -0.75 4.49 4.09 1balA8 SER 28 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 1balA8 SER 28 HB3 -0.02 -0.03 0.00 -0.04 3.93 3.84 1balA8 ALA 29 H -0.07 0.16 -0.47 -0.55 8.40 7.49 1balA8 ALA 29 HA -0.03 0.14 0.67 -0.75 4.34 4.36 1balA8 ALA 29 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1balA8 ILE 30 H -0.08 0.02 -0.23 -0.55 8.25 7.41 1balA8 ILE 30 HA -0.06 0.07 0.73 -0.75 4.18 4.17 1balA8 ILE 30 HB -0.06 -0.06 0.11 -0.04 1.89 1.84 1balA8 ILE 30 HG12 -0.22 -0.02 -0.01 -0.04 1.49 1.19 1balA8 ILE 30 HG13 -0.18 -0.04 -0.08 -0.04 1.21 0.87 1balA8 ILE 30 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.68 1balA8 ILE 30 HD13 -0.36 0.02 -0.21 -0.04 0.88 0.28 1balA8 LYS 31 H -0.02 0.07 0.09 -0.55 8.42 8.01 1balA8 LYS 31 HA -0.01 0.17 0.36 -0.75 4.32 4.08 1balA8 LYS 31 HB2 -0.00 -0.14 0.11 -0.04 1.87 1.79 1balA8 LYS 31 HB3 -0.01 0.07 0.07 -0.04 1.79 1.89 1balA8 LYS 31 HG2 -0.00 0.07 0.06 -0.04 1.46 1.54 1balA8 LYS 31 HG3 -0.00 -0.08 -0.14 -0.04 1.46 1.20 1balA8 LYS 31 HD2 0.00 -0.07 -0.15 -0.04 1.69 1.43 1balA8 LYS 31 HD3 0.00 0.04 -0.03 -0.04 1.68 1.66 1balA8 LYS 31 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1balA8 LYS 31 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1balA8 GLY 32 H -0.00 0.20 -0.01 -0.55 8.43 8.07 1balA8 GLY 32 HA2 -0.00 -0.05 0.49 -0.51 4.01 3.94 1balA8 GLY 32 HA3 -0.00 0.10 0.02 -0.51 4.01 3.62 1balA8 THR 33 H 0.00 0.04 -0.04 -0.55 8.28 7.73 1balA8 THR 33 HA 0.00 0.20 0.74 -0.75 4.39 4.57 1balA8 THR 33 HB 0.00 0.11 0.03 -0.04 4.32 4.42 1balA8 THR 33 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1balA8 GLY 34 H 0.00 -0.05 0.10 -0.55 8.43 7.94 1balA8 GLY 34 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 1balA8 GLY 34 HA3 0.00 0.03 0.38 -0.51 4.01 3.92 1balA8 VAL 35 H 0.00 0.11 0.16 -0.55 8.24 7.96 1balA8 VAL 35 HA 0.00 0.13 0.50 -0.75 4.13 4.01 1balA8 VAL 35 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1balA8 VAL 35 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 1balA8 VAL 35 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 1balA8 GLY 36 H 0.00 -0.12 -0.17 -0.55 8.43 7.59 1balA8 GLY 36 HA2 0.00 0.22 0.65 -0.51 4.01 4.37 1balA8 GLY 36 HA3 0.00 -0.00 0.31 -0.51 4.01 3.80 1balA8 GLY 37 H 0.00 0.64 -0.00 -0.55 8.43 8.52 1balA8 GLY 37 HA2 -0.00 0.29 0.28 -0.51 4.01 4.07 1balA8 GLY 37 HA3 -0.00 0.07 0.56 -0.51 4.01 4.12 1balA8 ARG 38 H 0.00 -0.06 -0.34 -0.55 8.46 7.51 1balA8 ARG 38 HA -0.00 0.22 0.64 -0.75 4.34 4.45 1balA8 ARG 38 HB2 -0.00 0.05 -0.10 -0.04 1.90 1.81 1balA8 ARG 38 HB3 0.00 -0.21 -0.00 -0.04 1.80 1.54 1balA8 ARG 38 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.50 1balA8 ARG 38 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 1balA8 ARG 38 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.20 1balA8 ARG 38 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1balA8 LEU 39 H -0.00 0.21 0.09 -0.55 8.37 8.12 1balA8 LEU 39 HA 0.00 -0.04 0.51 -0.75 4.35 4.07 1balA8 LEU 39 HB2 -0.00 0.10 0.08 -0.04 1.64 1.78 1balA8 LEU 39 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.70 1balA8 LEU 39 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1balA8 LEU 39 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1balA8 LEU 39 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1balA8 THR 40 H 0.01 0.07 0.18 -0.55 8.28 7.99 1balA8 THR 40 HA 0.01 0.30 0.71 -0.75 4.39 4.65 1balA8 THR 40 HB 0.01 0.02 0.22 -0.04 4.32 4.52 1balA8 THR 40 HG23 0.00 0.14 -0.34 -0.04 1.22 0.98 1balA8 ARG 41 H 0.01 0.25 0.21 -0.55 8.46 8.38 1balA8 ARG 41 HA 0.02 0.14 0.66 -0.75 4.34 4.41 1balA8 ARG 41 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 1balA8 ARG 41 HB3 0.01 0.06 0.09 -0.04 1.80 1.93 1balA8 ARG 41 HG2 0.02 -0.07 0.19 -0.04 1.67 1.77 1balA8 ARG 41 HG3 0.02 0.03 0.02 -0.04 1.67 1.71 1balA8 ARG 41 HD2 0.01 0.03 -0.07 -0.04 3.22 3.14 1balA8 ARG 41 HD3 0.01 -0.00 -0.29 -0.04 3.22 2.90 1balA8 GLU 42 H 0.01 0.04 -0.13 -0.55 8.60 7.98 1balA8 GLU 42 HA 0.01 0.21 0.52 -0.75 4.29 4.28 1balA8 GLU 42 HB2 0.01 -0.09 0.06 -0.04 2.09 2.03 1balA8 GLU 42 HB3 0.01 0.10 0.17 -0.04 1.99 2.22 1balA8 GLU 42 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 1balA8 GLU 42 HG3 0.01 -0.14 0.02 -0.04 2.34 2.18 1balA8 ASP 43 H 0.01 -0.03 -0.86 -0.55 8.40 6.97 1balA8 ASP 43 HA 0.01 0.27 0.79 -0.75 4.63 4.95 1balA8 ASP 43 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1balA8 ASP 43 HB3 0.00 0.25 -0.10 -0.04 2.70 2.80 1balA8 VAL 44 H 0.02 0.22 0.13 -0.55 8.24 8.06 1balA8 VAL 44 HA 0.03 0.17 0.38 -0.75 4.13 3.96 1balA8 VAL 44 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 1balA8 VAL 44 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 1balA8 VAL 44 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 1balA8 GLU 45 H 0.03 0.16 -0.16 -0.55 8.60 8.08 1balA8 GLU 45 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1balA8 GLU 45 HB2 0.02 0.09 0.18 -0.04 2.09 2.33 1balA8 GLU 45 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 1balA8 GLU 45 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1balA8 GLU 45 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1balA8 LYS 46 H 0.04 0.17 -0.82 -0.55 8.42 7.25 1balA8 LYS 46 HA 0.02 0.10 0.42 -0.75 4.32 4.12 1balA8 LYS 46 HB2 0.04 0.17 0.03 -0.04 1.87 2.08 1balA8 LYS 46 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 1balA8 LYS 46 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.25 1balA8 LYS 46 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.32 1balA8 LYS 46 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1balA8 LYS 46 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1balA8 LYS 46 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1balA8 LYS 46 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1balA8 HIS 47 H 0.08 0.15 -0.99 -0.55 8.41 7.11 1balA8 HIS 47 HA -0.01 0.16 0.70 -0.75 4.63 4.73 1balA8 HIS 47 HB2 -0.00 -0.04 -0.19 -0.04 3.26 3.00 1balA8 HIS 47 HB3 -0.00 -0.00 -0.02 -0.04 3.20 3.13 1balA8 HIS 47 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.92 1balA8 HIS 47 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1balA8 LEU 48 H 0.01 0.18 0.02 -0.55 8.37 8.03 1balA8 LEU 48 HA -0.05 0.17 0.78 -0.75 4.35 4.50 1balA8 LEU 48 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 1balA8 LEU 48 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1balA8 LEU 48 HG -0.00 0.04 -0.17 -0.04 1.64 1.47 1balA8 LEU 48 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1balA8 LEU 48 HD23 -0.17 0.01 -0.01 -0.04 0.89 0.68 1balA8 ALA 49 H -0.03 0.19 0.07 -0.55 8.40 8.09 1balA8 ALA 49 HA -0.05 0.15 0.39 -0.75 4.34 4.08 1balA8 ALA 49 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.33 1balA8 LYS 50 H -0.02 0.15 -0.03 -0.55 8.42 7.97 1balA8 LYS 50 HA -0.01 0.18 0.72 -0.75 4.32 4.45 1balA8 LYS 50 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 1balA8 LYS 50 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.86 1balA8 LYS 50 HG2 -0.01 0.23 -0.14 -0.04 1.46 1.50 1balA8 LYS 50 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1balA8 LYS 50 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1balA8 LYS 50 HD3 -0.00 0.05 0.06 -0.04 1.68 1.74 1balA8 LYS 50 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1balA8 LYS 50 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1balA8 ALA 51 H -0.01 0.26 -0.08 -0.55 8.40 8.03 1balA8 ALA 51 HA -0.00 0.16 0.29 -0.75 4.34 4.03 1balA8 ALA 51 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.36