============================================================================= 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 18.746 2.215 -14.303 -99.200 -91.000 HIS 23 0.900 -5.859 -8.815 -2.595 -99.200 -91.000 HIS 47 0.900 -12.747 -4.556 1.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA54 TYR 1 HA -0.00 -0.10 0.20 -0.75 4.56 3.91 1balA54 TYR 1 HB2 -0.00 -0.01 0.03 -0.04 3.06 3.03 1balA54 TYR 1 HB3 0.00 -0.02 -0.09 -0.04 2.98 2.83 1balA54 TYR 1 HD2 -0.00 0.05 -0.17 -0.04 7.15 6.99 1balA54 TYR 1 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.83 1balA54 ALA 2 H -0.11 0.08 0.07 -0.55 8.40 7.90 1balA54 ALA 2 HA 0.07 0.14 0.73 -0.75 4.34 4.52 1balA54 ALA 2 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1balA54 SER 3 H 0.07 0.23 -0.04 -0.55 8.46 8.18 1balA54 SER 3 HA 0.07 0.08 0.46 -0.75 4.49 4.36 1balA54 SER 3 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 1balA54 SER 3 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 1balA54 LEU 4 H 0.02 0.11 0.08 -0.55 8.37 8.03 1balA54 LEU 4 HA 0.01 -0.05 0.40 -0.75 4.35 3.95 1balA54 LEU 4 HB2 0.01 -0.03 0.16 -0.04 1.64 1.73 1balA54 LEU 4 HB3 0.01 0.15 -0.01 -0.04 1.64 1.75 1balA54 LEU 4 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 1balA54 LEU 4 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1balA54 LEU 4 HD23 0.00 0.01 0.06 -0.04 0.89 0.93 1balA54 GLU 5 H 0.01 0.01 0.20 -0.55 8.60 8.28 1balA54 GLU 5 HA 0.01 0.01 0.38 -0.75 4.29 3.95 1balA54 GLU 5 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1balA54 GLU 5 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 1balA54 GLU 5 HG2 0.01 -0.20 -0.04 -0.04 2.34 2.07 1balA54 GLU 5 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 1balA54 GLU 6 H 0.01 -0.10 0.19 -0.55 8.60 8.16 1balA54 GLU 6 HA 0.01 0.17 0.76 -0.75 4.29 4.48 1balA54 GLU 6 HB2 0.02 0.18 -0.14 -0.04 2.09 2.11 1balA54 GLU 6 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1balA54 GLU 6 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 1balA54 GLU 6 HG3 0.01 0.03 0.09 -0.04 2.34 2.42 1balA54 GLN 7 H 0.01 -0.06 0.12 -0.55 8.47 8.00 1balA54 GLN 7 HA 0.01 0.09 0.78 -0.75 4.36 4.49 1balA54 GLN 7 HB2 0.01 -0.02 -0.19 -0.04 2.15 1.91 1balA54 GLN 7 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 1balA54 GLN 7 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1balA54 GLN 7 HG3 0.01 0.02 0.07 -0.04 2.39 2.45 1balA54 GLN 7 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1balA54 GLN 7 HE22 0.00 -0.07 -0.06 -0.04 7.69 7.52 1balA54 ASN 8 H 0.01 0.14 0.08 -0.55 8.53 8.21 1balA54 ASN 8 HA 0.01 0.06 0.48 -0.75 4.76 4.55 1balA54 ASN 8 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1balA54 ASN 8 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 1balA54 ASN 8 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1balA54 ASN 8 HD22 0.00 0.00 -0.00 -0.04 7.74 7.71 1balA54 ASN 9 H 0.00 -0.04 -0.03 -0.55 8.53 7.92 1balA54 ASN 9 HA 0.00 0.14 0.58 -0.75 4.76 4.72 1balA54 ASN 9 HB2 0.00 -0.01 0.00 -0.04 2.88 2.84 1balA54 ASN 9 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 1balA54 ASN 9 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1balA54 ASN 9 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1balA54 ASP 10 H 0.00 0.21 0.19 -0.55 8.40 8.26 1balA54 ASP 10 HA 0.00 0.09 0.49 -0.75 4.63 4.47 1balA54 ASP 10 HB2 0.00 0.02 -0.11 -0.04 2.71 2.59 1balA54 ASP 10 HB3 0.00 -0.15 0.07 -0.04 2.70 2.59 1balA54 ALA 11 H 0.00 0.09 0.05 -0.55 8.40 8.00 1balA54 ALA 11 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1balA54 ALA 11 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1balA54 LEU 12 H 0.00 0.05 0.13 -0.55 8.37 8.01 1balA54 LEU 12 HA 0.00 0.05 0.38 -0.75 4.35 4.04 1balA54 LEU 12 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 1balA54 LEU 12 HB3 0.00 -0.04 0.19 -0.04 1.64 1.75 1balA54 LEU 12 HG 0.00 -0.04 0.13 -0.04 1.64 1.69 1balA54 LEU 12 HD13 0.00 0.03 0.03 -0.04 0.93 0.94 1balA54 LEU 12 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1balA54 SER 13 H 0.00 0.17 0.14 -0.55 8.46 8.22 1balA54 SER 13 HA 0.00 0.28 0.73 -0.75 4.49 4.75 1balA54 SER 13 HB2 0.01 0.20 -0.13 -0.04 3.95 3.99 1balA54 SER 13 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1balA54 PRO 14 HA -0.01 0.12 0.43 -0.51 4.44 4.48 1balA54 PRO 14 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.26 1balA54 PRO 14 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 1balA54 PRO 14 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 1balA54 PRO 14 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 1balA54 PRO 14 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1balA54 PRO 14 HD3 0.00 0.19 0.11 -0.04 3.65 3.92 1balA54 ALA 15 H 0.00 0.17 -0.30 -0.55 8.40 7.72 1balA54 ALA 15 HA -0.01 0.09 0.48 -0.75 4.34 4.15 1balA54 ALA 15 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 1balA54 ILE 16 H 0.00 0.42 -0.63 -0.55 8.25 7.49 1balA54 ILE 16 HA 0.01 0.02 0.30 -0.75 4.18 3.75 1balA54 ILE 16 HB 0.00 0.01 0.19 -0.04 1.89 2.06 1balA54 ILE 16 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 1balA54 ILE 16 HG13 0.01 -0.00 0.08 -0.04 1.21 1.25 1balA54 ILE 16 HG23 -0.00 -0.04 -0.06 -0.04 0.93 0.79 1balA54 ILE 16 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1balA54 ARG 17 H -0.00 0.15 -0.84 -0.55 8.46 7.22 1balA54 ARG 17 HA -0.01 0.16 0.72 -0.75 4.34 4.46 1balA54 ARG 17 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 1balA54 ARG 17 HB3 -0.01 0.02 0.08 -0.04 1.80 1.84 1balA54 ARG 17 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.51 1balA54 ARG 17 HG3 -0.01 0.20 0.09 -0.04 1.67 1.91 1balA54 ARG 17 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 1balA54 ARG 17 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1balA54 ARG 18 H -0.01 0.12 0.09 -0.55 8.46 8.10 1balA54 ARG 18 HA -0.03 0.10 0.62 -0.75 4.34 4.27 1balA54 ARG 18 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 1balA54 ARG 18 HB3 -0.04 0.02 0.15 -0.04 1.80 1.89 1balA54 ARG 18 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1balA54 ARG 18 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1balA54 ARG 18 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.18 1balA54 ARG 18 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1balA54 LEU 19 H -0.01 0.34 -0.62 -0.55 8.37 7.53 1balA54 LEU 19 HA -0.05 0.07 0.41 -0.75 4.35 4.04 1balA54 LEU 19 HB2 0.02 0.04 -0.13 -0.04 1.64 1.52 1balA54 LEU 19 HB3 0.03 0.09 -0.07 -0.04 1.64 1.65 1balA54 LEU 19 HG 0.17 -0.00 0.04 -0.04 1.64 1.81 1balA54 LEU 19 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1balA54 LEU 19 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 1balA54 LEU 20 H -0.01 0.29 -0.31 -0.55 8.37 7.78 1balA54 LEU 20 HA 0.03 0.13 0.55 -0.75 4.35 4.31 1balA54 LEU 20 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1balA54 LEU 20 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 1balA54 LEU 20 HG 0.01 -0.04 -0.02 -0.04 1.64 1.56 1balA54 LEU 20 HD13 -0.00 0.02 0.09 -0.04 0.93 1.00 1balA54 LEU 20 HD23 0.00 -0.01 0.12 -0.04 0.89 0.96 1balA54 ALA 21 H -0.04 0.16 -0.22 -0.55 8.40 7.75 1balA54 ALA 21 HA -0.03 0.11 0.55 -0.75 4.34 4.22 1balA54 ALA 21 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1balA54 GLU 22 H -0.16 0.15 -0.56 -0.55 8.60 7.48 1balA54 GLU 22 HA -0.18 0.11 0.53 -0.75 4.29 3.99 1balA54 GLU 22 HB2 -0.24 0.15 0.13 -0.04 2.09 2.10 1balA54 GLU 22 HB3 -0.94 0.05 -0.02 -0.04 1.99 1.05 1balA54 GLU 22 HG2 -0.23 0.02 0.13 -0.04 2.34 2.23 1balA54 GLU 22 HG3 -0.13 -0.03 0.04 -0.04 2.34 2.19 1balA54 HIS 23 H -0.15 0.03 -0.45 -0.55 8.41 7.29 1balA54 HIS 23 HA 0.01 0.20 0.72 -0.75 4.63 4.81 1balA54 HIS 23 HB2 0.02 -0.04 -0.02 -0.04 3.26 3.18 1balA54 HIS 23 HB3 0.04 0.02 0.07 -0.04 3.20 3.28 1balA54 HIS 23 HD2 0.02 0.08 -0.02 -0.04 6.97 7.01 1balA54 HIS 23 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 1balA54 ASN 24 H -0.00 0.02 -0.10 -0.55 8.53 7.91 1balA54 ASN 24 HA 0.01 0.02 0.34 -0.75 4.76 4.38 1balA54 ASN 24 HB2 0.02 -0.00 -0.22 -0.04 2.88 2.63 1balA54 ASN 24 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 1balA54 ASN 24 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1balA54 ASN 24 HD22 0.01 -0.04 0.02 -0.04 7.74 7.68 1balA54 LEU 25 H 0.06 0.12 -0.26 -0.55 8.37 7.74 1balA54 LEU 25 HA 0.02 0.17 0.77 -0.75 4.35 4.56 1balA54 LEU 25 HB2 0.07 -0.06 0.03 -0.04 1.64 1.64 1balA54 LEU 25 HB3 -0.05 -0.04 -0.12 -0.04 1.64 1.39 1balA54 LEU 25 HG 0.09 0.21 -0.18 -0.04 1.64 1.73 1balA54 LEU 25 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.94 1balA54 LEU 25 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 1balA54 ASP 26 H -0.00 0.26 0.10 -0.55 8.40 8.21 1balA54 ASP 26 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1balA54 ASP 26 HB2 -0.01 0.10 0.16 -0.04 2.71 2.93 1balA54 ASP 26 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.79 1balA54 ALA 27 H -0.02 0.24 0.30 -0.55 8.40 8.37 1balA54 ALA 27 HA -0.05 0.02 0.31 -0.75 4.34 3.86 1balA54 ALA 27 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1balA54 SER 28 H -0.02 -0.05 -0.67 -0.55 8.46 7.18 1balA54 SER 28 HA -0.02 0.04 0.27 -0.75 4.49 4.03 1balA54 SER 28 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.88 1balA54 SER 28 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.83 1balA54 ALA 29 H -0.04 0.36 -0.74 -0.55 8.40 7.43 1balA54 ALA 29 HA -0.02 0.10 0.74 -0.75 4.34 4.41 1balA54 ALA 29 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.34 1balA54 ILE 30 H -0.09 -0.04 0.01 -0.55 8.25 7.58 1balA54 ILE 30 HA -0.07 0.05 0.29 -0.75 4.18 3.69 1balA54 ILE 30 HB -0.07 -0.01 -0.03 -0.04 1.89 1.74 1balA54 ILE 30 HG12 -0.17 -0.01 -0.03 -0.04 1.49 1.24 1balA54 ILE 30 HG13 -0.20 -0.05 -0.06 -0.04 1.21 0.86 1balA54 ILE 30 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.73 1balA54 ILE 30 HD13 -0.57 0.02 -0.07 -0.04 0.88 0.22 1balA54 LYS 31 H -0.02 0.11 0.06 -0.55 8.42 8.01 1balA54 LYS 31 HA -0.01 0.16 0.73 -0.75 4.32 4.44 1balA54 LYS 31 HB2 -0.01 0.15 -0.14 -0.04 1.87 1.83 1balA54 LYS 31 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 1balA54 LYS 31 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1balA54 LYS 31 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1balA54 LYS 31 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 1balA54 LYS 31 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1balA54 LYS 31 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1balA54 LYS 31 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1balA54 GLY 32 H -0.01 0.21 -0.01 -0.55 8.43 8.08 1balA54 GLY 32 HA2 -0.00 -0.07 0.60 -0.51 4.01 4.03 1balA54 GLY 32 HA3 -0.00 0.19 0.07 -0.51 4.01 3.75 1balA54 THR 33 H 0.00 -0.02 0.18 -0.55 8.28 7.89 1balA54 THR 33 HA 0.00 0.25 0.74 -0.75 4.39 4.63 1balA54 THR 33 HB 0.00 0.01 0.16 -0.04 4.32 4.45 1balA54 THR 33 HG23 0.00 0.09 -0.23 -0.04 1.22 1.04 1balA54 GLY 34 H -0.00 0.15 0.07 -0.55 8.43 8.10 1balA54 GLY 34 HA2 0.00 0.19 0.64 -0.51 4.01 4.33 1balA54 GLY 34 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 1balA54 VAL 35 H 0.00 0.11 0.15 -0.55 8.24 7.95 1balA54 VAL 35 HA 0.00 0.13 0.48 -0.75 4.13 3.98 1balA54 VAL 35 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 1balA54 VAL 35 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1balA54 VAL 35 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1balA54 GLY 36 H -0.00 0.19 0.15 -0.55 8.43 8.22 1balA54 GLY 36 HA2 -0.00 0.04 0.32 -0.51 4.01 3.87 1balA54 GLY 36 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 1balA54 GLY 37 H -0.00 0.11 -1.29 -0.55 8.43 6.70 1balA54 GLY 37 HA2 -0.00 0.05 0.05 -0.51 4.01 3.59 1balA54 GLY 37 HA3 -0.00 0.12 0.46 -0.51 4.01 4.08 1balA54 ARG 38 H -0.00 0.10 -0.27 -0.55 8.46 7.74 1balA54 ARG 38 HA -0.00 0.21 0.60 -0.75 4.34 4.39 1balA54 ARG 38 HB2 -0.00 -0.08 -0.01 -0.04 1.90 1.77 1balA54 ARG 38 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.76 1balA54 ARG 38 HG2 -0.00 0.06 -0.29 -0.04 1.67 1.39 1balA54 ARG 38 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.59 1balA54 ARG 38 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1balA54 ARG 38 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1balA54 LEU 39 H -0.00 0.20 0.11 -0.55 8.37 8.13 1balA54 LEU 39 HA -0.00 -0.04 0.58 -0.75 4.35 4.13 1balA54 LEU 39 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1balA54 LEU 39 HB3 -0.00 0.03 0.17 -0.04 1.64 1.79 1balA54 LEU 39 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 1balA54 LEU 39 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1balA54 LEU 39 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 1balA54 THR 40 H 0.00 0.03 0.16 -0.55 8.28 7.93 1balA54 THR 40 HA 0.00 0.25 0.69 -0.75 4.39 4.58 1balA54 THR 40 HB 0.00 0.04 0.21 -0.04 4.32 4.53 1balA54 THR 40 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 1balA54 ARG 41 H 0.01 0.04 0.22 -0.55 8.46 8.18 1balA54 ARG 41 HA 0.01 0.26 0.91 -0.75 4.34 4.76 1balA54 ARG 41 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 1balA54 ARG 41 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1balA54 ARG 41 HG2 0.02 -0.04 0.14 -0.04 1.67 1.75 1balA54 ARG 41 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 1balA54 ARG 41 HD2 0.01 -0.02 -0.40 -0.04 3.22 2.77 1balA54 ARG 41 HD3 0.02 0.03 -0.07 -0.04 3.22 3.15 1balA54 GLU 42 H 0.01 -0.05 0.19 -0.55 8.60 8.20 1balA54 GLU 42 HA 0.01 0.19 0.53 -0.75 4.29 4.27 1balA54 GLU 42 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 1balA54 GLU 42 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 1balA54 GLU 42 HG2 0.01 0.04 0.18 -0.04 2.34 2.53 1balA54 GLU 42 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 1balA54 ASP 43 H 0.01 -0.12 -0.64 -0.55 8.40 7.11 1balA54 ASP 43 HA 0.02 0.29 0.70 -0.75 4.63 4.88 1balA54 ASP 43 HB2 0.00 -0.17 -0.02 -0.04 2.71 2.48 1balA54 ASP 43 HB3 0.00 0.21 -0.07 -0.04 2.70 2.81 1balA54 VAL 44 H 0.01 0.03 -0.12 -0.55 8.24 7.61 1balA54 VAL 44 HA 0.01 0.13 0.31 -0.75 4.13 3.82 1balA54 VAL 44 HB 0.03 0.02 0.01 -0.04 2.12 2.14 1balA54 VAL 44 HG13 0.02 0.02 -0.07 -0.04 0.97 0.91 1balA54 VAL 44 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 1balA54 GLU 45 H 0.02 0.18 -0.32 -0.55 8.60 7.94 1balA54 GLU 45 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1balA54 GLU 45 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1balA54 GLU 45 HB3 0.01 -0.00 0.08 -0.04 1.99 2.04 1balA54 GLU 45 HG2 0.00 0.08 -0.32 -0.04 2.34 2.06 1balA54 GLU 45 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 1balA54 LYS 46 H 0.02 0.10 -0.45 -0.55 8.42 7.54 1balA54 LYS 46 HA 0.00 0.08 0.28 -0.75 4.32 3.92 1balA54 LYS 46 HB2 0.01 -0.04 0.12 -0.04 1.87 1.91 1balA54 LYS 46 HB3 0.03 0.09 0.09 -0.04 1.79 1.95 1balA54 LYS 46 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 1balA54 LYS 46 HG3 0.00 0.06 0.12 -0.04 1.46 1.60 1balA54 LYS 46 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1balA54 LYS 46 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1balA54 LYS 46 HE2 0.01 0.05 0.07 -0.04 2.99 3.08 1balA54 LYS 46 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1balA54 HIS 47 H 0.09 0.09 -1.11 -0.55 8.41 6.93 1balA54 HIS 47 HA -0.02 0.12 0.66 -0.75 4.63 4.63 1balA54 HIS 47 HB2 -0.01 -0.08 0.00 -0.04 3.26 3.14 1balA54 HIS 47 HB3 -0.02 0.05 0.10 -0.04 3.20 3.29 1balA54 HIS 47 HD2 -0.04 0.02 -0.30 -0.04 6.97 6.60 1balA54 HIS 47 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 1balA54 LEU 48 H -0.00 0.38 -0.17 -0.55 8.37 8.04 1balA54 LEU 48 HA -0.16 0.05 0.60 -0.75 4.35 4.09 1balA54 LEU 48 HB2 -0.06 0.11 0.31 -0.04 1.64 1.96 1balA54 LEU 48 HB3 -0.12 -0.10 0.16 -0.04 1.64 1.54 1balA54 LEU 48 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 1balA54 LEU 48 HD13 -0.22 -0.04 -0.10 -0.04 0.93 0.54 1balA54 LEU 48 HD23 -0.34 -0.01 -0.01 -0.04 0.89 0.49 1balA54 ALA 49 H -0.06 0.03 0.12 -0.55 8.40 7.93 1balA54 ALA 49 HA -0.06 -0.00 0.38 -0.75 4.34 3.91 1balA54 ALA 49 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36 1balA54 LYS 50 H -0.04 -0.03 0.16 -0.55 8.42 7.95 1balA54 LYS 50 HA -0.04 0.29 0.66 -0.75 4.32 4.47 1balA54 LYS 50 HB2 -0.04 0.04 0.07 -0.04 1.87 1.89 1balA54 LYS 50 HB3 -0.03 -0.10 0.06 -0.04 1.79 1.67 1balA54 LYS 50 HG2 -0.02 -0.08 -0.05 -0.04 1.46 1.27 1balA54 LYS 50 HG3 -0.03 0.07 0.11 -0.04 1.46 1.58 1balA54 LYS 50 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1balA54 LYS 50 HD3 -0.04 0.10 0.01 -0.04 1.68 1.71 1balA54 LYS 50 HE2 -0.03 -0.05 0.00 -0.04 2.99 2.88 1balA54 LYS 50 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 1balA54 ALA 51 H -0.02 -0.13 -0.05 -0.55 8.40 7.65 1balA54 ALA 51 HA -0.01 0.10 0.18 -0.75 4.34 3.85 1balA54 ALA 51 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40