============================================================================= 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 17.636 15.657 -19.869 -99.200 -91.000 HIS 23 0.900 -5.248 -9.307 -2.582 -99.200 -91.000 HIS 47 0.900 -13.510 -3.769 2.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA11 TYR 1 HA -0.00 -0.02 0.16 -0.75 4.56 3.94 1balA11 TYR 1 HB2 -0.00 -0.00 0.07 -0.04 3.06 3.09 1balA11 TYR 1 HB3 -0.00 0.01 0.06 -0.04 2.98 3.00 1balA11 TYR 1 HD2 -0.00 -0.00 -0.15 -0.04 7.15 6.96 1balA11 TYR 1 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1balA11 ALA 2 H -0.44 0.30 0.01 -0.55 8.40 7.72 1balA11 ALA 2 HA -0.01 0.15 0.65 -0.75 4.34 4.37 1balA11 ALA 2 HB3 -0.20 -0.00 0.14 -0.04 1.41 1.30 1balA11 SER 3 H 0.01 0.45 -0.26 -0.55 8.46 8.11 1balA11 SER 3 HA -0.02 0.12 0.78 -0.75 4.49 4.61 1balA11 SER 3 HB2 -0.00 -0.17 0.08 -0.04 3.95 3.82 1balA11 SER 3 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 1balA11 LEU 4 H -0.02 0.27 0.11 -0.55 8.37 8.19 1balA11 LEU 4 HA 0.00 0.18 0.51 -0.75 4.35 4.29 1balA11 LEU 4 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1balA11 LEU 4 HB3 -0.00 0.02 0.13 -0.04 1.64 1.75 1balA11 LEU 4 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 1balA11 LEU 4 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.63 1balA11 LEU 4 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 1balA11 GLU 5 H -0.00 -0.09 -0.63 -0.55 8.60 7.33 1balA11 GLU 5 HA -0.00 0.16 0.65 -0.75 4.29 4.34 1balA11 GLU 5 HB2 -0.01 -0.08 0.05 -0.04 2.09 2.02 1balA11 GLU 5 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.86 1balA11 GLU 5 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.27 1balA11 GLU 5 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1balA11 GLU 6 H 0.00 -0.02 -0.10 -0.55 8.60 7.94 1balA11 GLU 6 HA 0.00 -0.04 0.35 -0.75 4.29 3.85 1balA11 GLU 6 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1balA11 GLU 6 HB3 0.01 0.09 -0.01 -0.04 1.99 2.03 1balA11 GLU 6 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1balA11 GLU 6 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 1balA11 GLN 7 H 0.00 0.01 0.16 -0.55 8.47 8.10 1balA11 GLN 7 HA 0.00 0.06 0.44 -0.75 4.36 4.11 1balA11 GLN 7 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 1balA11 GLN 7 HB3 0.00 0.09 0.01 -0.04 2.02 2.08 1balA11 GLN 7 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 1balA11 GLN 7 HG3 0.00 0.00 0.08 -0.04 2.39 2.43 1balA11 GLN 7 HE21 0.00 0.17 0.01 -0.04 6.97 7.12 1balA11 GLN 7 HE22 0.00 -0.05 -0.00 -0.04 7.69 7.60 1balA11 ASN 8 H 0.00 0.07 0.17 -0.55 8.53 8.23 1balA11 ASN 8 HA 0.01 0.15 0.69 -0.75 4.76 4.85 1balA11 ASN 8 HB2 0.01 0.06 -0.07 -0.04 2.88 2.84 1balA11 ASN 8 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 1balA11 ASN 8 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1balA11 ASN 8 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.64 1balA11 ASN 9 H 0.01 0.12 0.14 -0.55 8.53 8.25 1balA11 ASN 9 HA 0.00 0.12 0.62 -0.75 4.76 4.75 1balA11 ASN 9 HB2 0.00 -0.02 -0.05 -0.04 2.88 2.77 1balA11 ASN 9 HB3 0.00 0.03 0.05 -0.04 2.79 2.84 1balA11 ASN 9 HD21 0.00 -0.00 0.13 -0.04 7.03 7.13 1balA11 ASN 9 HD22 0.01 0.03 0.08 -0.04 7.74 7.82 1balA11 ASP 10 H 0.00 0.22 0.07 -0.55 8.40 8.14 1balA11 ASP 10 HA 0.00 -0.01 0.51 -0.75 4.63 4.38 1balA11 ASP 10 HB2 0.00 0.04 -0.54 -0.04 2.71 2.17 1balA11 ASP 10 HB3 0.00 0.17 -0.05 -0.04 2.70 2.78 1balA11 ALA 11 H 0.00 0.14 0.11 -0.55 8.40 8.10 1balA11 ALA 11 HA 0.00 0.07 0.41 -0.75 4.34 4.08 1balA11 ALA 11 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1balA11 LEU 12 H 0.00 -0.05 -0.31 -0.55 8.37 7.46 1balA11 LEU 12 HA 0.01 0.11 0.60 -0.75 4.35 4.31 1balA11 LEU 12 HB2 0.01 0.07 -0.09 -0.04 1.64 1.59 1balA11 LEU 12 HB3 0.01 -0.06 0.12 -0.04 1.64 1.66 1balA11 LEU 12 HG 0.00 -0.05 0.01 -0.04 1.64 1.57 1balA11 LEU 12 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1balA11 LEU 12 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.69 1balA11 SER 13 H 0.01 0.04 0.16 -0.55 8.46 8.12 1balA11 SER 13 HA 0.00 0.33 0.71 -0.75 4.49 4.79 1balA11 SER 13 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 1balA11 SER 13 HB3 0.01 -0.21 0.04 -0.04 3.93 3.74 1balA11 PRO 14 HA 0.00 0.12 0.37 -0.51 4.44 4.42 1balA11 PRO 14 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 1balA11 PRO 14 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 1balA11 PRO 14 HG2 0.00 0.04 0.08 -0.04 2.03 2.10 1balA11 PRO 14 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1balA11 PRO 14 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 1balA11 PRO 14 HD3 0.00 0.31 0.24 -0.04 3.65 4.16 1balA11 ALA 15 H 0.00 0.10 -0.49 -0.55 8.40 7.46 1balA11 ALA 15 HA -0.00 0.16 0.50 -0.75 4.34 4.24 1balA11 ALA 15 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1balA11 ILE 16 H 0.00 0.51 -0.37 -0.55 8.25 7.84 1balA11 ILE 16 HA 0.01 0.02 0.37 -0.75 4.18 3.82 1balA11 ILE 16 HB 0.01 0.02 0.17 -0.04 1.89 2.05 1balA11 ILE 16 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 1balA11 ILE 16 HG13 0.01 -0.05 0.07 -0.04 1.21 1.21 1balA11 ILE 16 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1balA11 ILE 16 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 1balA11 ARG 17 H -0.00 0.27 -0.51 -0.55 8.46 7.67 1balA11 ARG 17 HA -0.00 0.08 0.47 -0.75 4.34 4.13 1balA11 ARG 17 HB2 -0.01 0.08 -0.00 -0.04 1.90 1.93 1balA11 ARG 17 HB3 -0.00 0.01 0.09 -0.04 1.80 1.85 1balA11 ARG 17 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.51 1balA11 ARG 17 HG3 -0.00 0.18 0.06 -0.04 1.67 1.86 1balA11 ARG 17 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1balA11 ARG 17 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1balA11 ARG 18 H -0.01 0.37 -0.33 -0.55 8.46 7.94 1balA11 ARG 18 HA -0.03 0.13 0.69 -0.75 4.34 4.38 1balA11 ARG 18 HB2 -0.02 0.06 0.05 -0.04 1.90 1.95 1balA11 ARG 18 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 1balA11 ARG 18 HG2 -0.01 0.03 -0.08 -0.04 1.67 1.56 1balA11 ARG 18 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1balA11 ARG 18 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1balA11 ARG 18 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1balA11 LEU 19 H -0.01 0.30 -0.27 -0.55 8.37 7.85 1balA11 LEU 19 HA -0.08 0.08 0.37 -0.75 4.35 3.96 1balA11 LEU 19 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1balA11 LEU 19 HB3 0.02 0.07 0.10 -0.04 1.64 1.80 1balA11 LEU 19 HG 0.13 -0.00 -0.07 -0.04 1.64 1.66 1balA11 LEU 19 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.96 1balA11 LEU 19 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1balA11 LEU 20 H -0.01 0.28 -0.22 -0.55 8.37 7.87 1balA11 LEU 20 HA 0.02 0.05 0.37 -0.75 4.35 4.05 1balA11 LEU 20 HB2 -0.01 0.11 0.09 -0.04 1.64 1.79 1balA11 LEU 20 HB3 -0.00 0.01 0.03 -0.04 1.64 1.63 1balA11 LEU 20 HG 0.02 -0.03 0.04 -0.04 1.64 1.62 1balA11 LEU 20 HD13 0.00 0.03 0.05 -0.04 0.93 0.97 1balA11 LEU 20 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1balA11 ALA 21 H -0.04 0.19 -0.43 -0.55 8.40 7.57 1balA11 ALA 21 HA -0.03 0.05 0.54 -0.75 4.34 4.15 1balA11 ALA 21 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1balA11 GLU 22 H -0.16 0.31 -0.83 -0.55 8.60 7.38 1balA11 GLU 22 HA -0.17 0.12 0.74 -0.75 4.29 4.23 1balA11 GLU 22 HB2 -0.23 0.07 0.06 -0.04 2.09 1.96 1balA11 GLU 22 HB3 -0.80 0.07 0.10 -0.04 1.99 1.32 1balA11 GLU 22 HG2 -0.35 0.00 0.06 -0.04 2.34 2.01 1balA11 GLU 22 HG3 -0.15 -0.01 0.08 -0.04 2.34 2.23 1balA11 HIS 23 H -0.15 0.13 -0.07 -0.55 8.41 7.77 1balA11 HIS 23 HA 0.01 0.18 0.77 -0.75 4.63 4.84 1balA11 HIS 23 HB2 0.02 -0.04 -0.09 -0.04 3.26 3.10 1balA11 HIS 23 HB3 0.02 0.01 0.07 -0.04 3.20 3.26 1balA11 HIS 23 HD2 0.01 -0.05 -0.12 -0.04 6.97 6.76 1balA11 HIS 23 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1balA11 ASN 24 H 0.00 0.09 0.07 -0.55 8.53 8.14 1balA11 ASN 24 HA 0.01 -0.01 0.46 -0.75 4.76 4.47 1balA11 ASN 24 HB2 0.03 0.04 0.15 -0.04 2.88 3.05 1balA11 ASN 24 HB3 0.01 -0.05 0.04 -0.04 2.79 2.76 1balA11 ASN 24 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.90 1balA11 ASN 24 HD22 -0.00 0.07 -0.20 -0.04 7.74 7.56 1balA11 LEU 25 H 0.02 0.16 0.17 -0.55 8.37 8.18 1balA11 LEU 25 HA 0.02 0.22 0.77 -0.75 4.35 4.61 1balA11 LEU 25 HB2 0.04 -0.07 -0.11 -0.04 1.64 1.46 1balA11 LEU 25 HB3 -0.01 -0.05 -0.12 -0.04 1.64 1.43 1balA11 LEU 25 HG 0.07 0.40 -0.33 -0.04 1.64 1.74 1balA11 LEU 25 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 1balA11 LEU 25 HD23 0.07 -0.03 0.05 -0.04 0.89 0.93 1balA11 ASP 26 H -0.01 0.23 0.09 -0.55 8.40 8.16 1balA11 ASP 26 HA -0.01 0.13 0.77 -0.75 4.63 4.77 1balA11 ASP 26 HB2 -0.02 0.06 0.20 -0.04 2.71 2.91 1balA11 ASP 26 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 1balA11 ALA 27 H -0.02 0.32 0.15 -0.55 8.40 8.31 1balA11 ALA 27 HA -0.04 0.07 0.36 -0.75 4.34 3.97 1balA11 ALA 27 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1balA11 SER 28 H -0.02 0.05 -0.16 -0.55 8.46 7.79 1balA11 SER 28 HA -0.01 0.06 0.29 -0.75 4.49 4.07 1balA11 SER 28 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.83 1balA11 SER 28 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 1balA11 ALA 29 H -0.04 0.12 -1.05 -0.55 8.40 6.89 1balA11 ALA 29 HA -0.02 0.09 0.66 -0.75 4.34 4.31 1balA11 ALA 29 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.37 1balA11 ILE 30 H -0.09 0.13 0.10 -0.55 8.25 7.85 1balA11 ILE 30 HA -0.09 0.01 0.36 -0.75 4.18 3.71 1balA11 ILE 30 HB -0.07 -0.03 -0.03 -0.04 1.89 1.72 1balA11 ILE 30 HG12 -0.22 0.00 0.07 -0.04 1.49 1.29 1balA11 ILE 30 HG13 -0.18 -0.07 -0.05 -0.04 1.21 0.87 1balA11 ILE 30 HG23 -0.05 0.02 -0.19 -0.04 0.93 0.66 1balA11 ILE 30 HD13 -0.68 0.05 0.02 -0.04 0.88 0.23 1balA11 LYS 31 H -0.03 0.12 0.11 -0.55 8.42 8.07 1balA11 LYS 31 HA -0.01 0.18 0.60 -0.75 4.32 4.33 1balA11 LYS 31 HB2 -0.00 0.06 0.16 -0.04 1.87 2.04 1balA11 LYS 31 HB3 -0.00 -0.06 0.17 -0.04 1.79 1.86 1balA11 LYS 31 HG2 -0.00 -0.09 -0.02 -0.04 1.46 1.30 1balA11 LYS 31 HG3 -0.00 0.10 0.02 -0.04 1.46 1.54 1balA11 LYS 31 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1balA11 LYS 31 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1balA11 LYS 31 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1balA11 LYS 31 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 1balA11 GLY 32 H -0.01 0.37 0.04 -0.55 8.43 8.29 1balA11 GLY 32 HA2 -0.01 0.05 0.33 -0.51 4.01 3.88 1balA11 GLY 32 HA3 -0.01 0.05 0.14 -0.51 4.01 3.68 1balA11 THR 33 H -0.00 0.19 -1.16 -0.55 8.28 6.76 1balA11 THR 33 HA -0.00 0.09 0.41 -0.75 4.39 4.13 1balA11 THR 33 HB 0.00 0.00 0.16 -0.04 4.32 4.44 1balA11 THR 33 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1balA11 GLY 34 H -0.00 0.33 -1.18 -0.55 8.43 7.03 1balA11 GLY 34 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1balA11 GLY 34 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1balA11 VAL 35 H 0.00 0.04 0.13 -0.55 8.24 7.87 1balA11 VAL 35 HA 0.00 0.04 0.43 -0.75 4.13 3.86 1balA11 VAL 35 HB 0.00 -0.06 0.17 -0.04 2.12 2.19 1balA11 VAL 35 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1balA11 VAL 35 HG23 0.00 0.01 0.08 -0.04 0.95 1.01 1balA11 GLY 36 H 0.00 0.14 0.23 -0.55 8.43 8.26 1balA11 GLY 36 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 1balA11 GLY 36 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 1balA11 GLY 37 H 0.00 0.42 -0.10 -0.55 8.43 8.21 1balA11 GLY 37 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 1balA11 GLY 37 HA3 -0.00 0.00 0.41 -0.51 4.01 3.91 1balA11 ARG 38 H 0.00 0.10 -0.18 -0.55 8.46 7.82 1balA11 ARG 38 HA -0.00 0.16 0.70 -0.75 4.34 4.45 1balA11 ARG 38 HB2 0.00 -0.02 -0.26 -0.04 1.90 1.59 1balA11 ARG 38 HB3 0.00 -0.07 -0.11 -0.04 1.80 1.58 1balA11 ARG 38 HG2 0.00 0.21 -0.12 -0.04 1.67 1.72 1balA11 ARG 38 HG3 0.00 0.10 -0.68 -0.04 1.67 1.05 1balA11 ARG 38 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.05 1balA11 ARG 38 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 1balA11 LEU 39 H -0.00 0.20 0.06 -0.55 8.37 8.08 1balA11 LEU 39 HA -0.00 0.04 0.53 -0.75 4.35 4.16 1balA11 LEU 39 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1balA11 LEU 39 HB3 -0.00 -0.00 0.21 -0.04 1.64 1.81 1balA11 LEU 39 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 1balA11 LEU 39 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1balA11 LEU 39 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1balA11 THR 40 H 0.00 0.38 0.12 -0.55 8.28 8.24 1balA11 THR 40 HA 0.01 0.14 0.34 -0.75 4.39 4.12 1balA11 THR 40 HB 0.01 -0.14 0.20 -0.04 4.32 4.34 1balA11 THR 40 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 1balA11 ARG 41 H 0.01 0.17 0.18 -0.55 8.46 8.27 1balA11 ARG 41 HA 0.02 0.15 0.65 -0.75 4.34 4.40 1balA11 ARG 41 HB2 0.01 0.04 0.14 -0.04 1.90 2.06 1balA11 ARG 41 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 1balA11 ARG 41 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1balA11 ARG 41 HG3 0.02 0.01 0.12 -0.04 1.67 1.78 1balA11 ARG 41 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1balA11 ARG 41 HD3 0.02 0.06 0.00 -0.04 3.22 3.26 1balA11 GLU 42 H 0.01 0.07 -0.03 -0.55 8.60 8.10 1balA11 GLU 42 HA 0.01 0.13 0.44 -0.75 4.29 4.12 1balA11 GLU 42 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1balA11 GLU 42 HB3 0.01 0.09 0.19 -0.04 1.99 2.24 1balA11 GLU 42 HG2 0.01 0.09 0.06 -0.04 2.34 2.45 1balA11 GLU 42 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1balA11 ASP 43 H 0.02 -0.01 -1.36 -0.55 8.40 6.50 1balA11 ASP 43 HA 0.02 0.24 0.76 -0.75 4.63 4.90 1balA11 ASP 43 HB2 0.00 0.07 -0.14 -0.04 2.71 2.60 1balA11 ASP 43 HB3 -0.00 0.07 -0.14 -0.04 2.70 2.59 1balA11 VAL 44 H 0.02 0.09 0.05 -0.55 8.24 7.85 1balA11 VAL 44 HA 0.01 0.19 0.63 -0.75 4.13 4.21 1balA11 VAL 44 HB 0.04 -0.01 0.06 -0.04 2.12 2.16 1balA11 VAL 44 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 1balA11 VAL 44 HG23 0.01 0.06 -0.03 -0.04 0.95 0.94 1balA11 GLU 45 H 0.03 0.25 0.17 -0.55 8.60 8.50 1balA11 GLU 45 HA 0.01 0.12 0.50 -0.75 4.29 4.16 1balA11 GLU 45 HB2 0.02 0.16 0.25 -0.04 2.09 2.48 1balA11 GLU 45 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 1balA11 GLU 45 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1balA11 GLU 45 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 1balA11 LYS 46 H 0.02 0.12 -0.08 -0.55 8.42 7.93 1balA11 LYS 46 HA 0.00 0.16 0.34 -0.75 4.32 4.08 1balA11 LYS 46 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1balA11 LYS 46 HB3 0.03 0.04 -0.23 -0.04 1.79 1.59 1balA11 LYS 46 HG2 0.00 0.05 0.10 -0.04 1.46 1.58 1balA11 LYS 46 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1balA11 LYS 46 HD2 0.03 0.01 -0.10 -0.04 1.69 1.58 1balA11 LYS 46 HD3 0.04 0.08 -0.51 -0.04 1.68 1.25 1balA11 LYS 46 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1balA11 LYS 46 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 1balA11 HIS 47 H 0.10 -0.12 -1.51 -0.55 8.41 6.33 1balA11 HIS 47 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1balA11 HIS 47 HB2 -0.00 0.10 0.02 -0.04 3.26 3.34 1balA11 HIS 47 HB3 -0.01 0.18 0.04 -0.04 3.20 3.37 1balA11 HIS 47 HD2 -0.01 0.02 -0.15 -0.04 6.97 6.79 1balA11 HIS 47 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1balA11 LEU 48 H 0.05 0.35 0.05 -0.55 8.37 8.27 1balA11 LEU 48 HA -0.05 0.02 0.49 -0.75 4.35 4.06 1balA11 LEU 48 HB2 -0.06 0.02 0.23 -0.04 1.64 1.78 1balA11 LEU 48 HB3 -0.12 -0.06 -0.02 -0.04 1.64 1.41 1balA11 LEU 48 HG 0.04 0.00 0.03 -0.04 1.64 1.67 1balA11 LEU 48 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 1balA11 LEU 48 HD23 -0.12 0.00 0.02 -0.04 0.89 0.76 1balA11 ALA 49 H -0.04 0.42 -0.07 -0.55 8.40 8.16 1balA11 ALA 49 HA -0.05 0.15 0.47 -0.75 4.34 4.15 1balA11 ALA 49 HB3 -0.04 -0.02 -0.11 -0.04 1.41 1.20 1balA11 LYS 50 H -0.03 0.13 0.08 -0.55 8.42 8.05 1balA11 LYS 50 HA -0.01 0.12 0.68 -0.75 4.32 4.35 1balA11 LYS 50 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.96 1balA11 LYS 50 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 1balA11 LYS 50 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.42 1balA11 LYS 50 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 1balA11 LYS 50 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.65 1balA11 LYS 50 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1balA11 LYS 50 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1balA11 LYS 50 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1balA11 ALA 51 H -0.01 0.17 0.05 -0.55 8.40 8.07 1balA11 ALA 51 HA -0.00 0.14 0.26 -0.75 4.34 3.99 1balA11 ALA 51 HB3 -0.00 0.04 -0.17 -0.04 1.41 1.23