============================================================================= 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 24.933 5.871 7.379 -99.200 -91.000 HIS 23 0.900 -5.708 -8.555 -2.923 -99.200 -91.000 HIS 47 0.900 -13.908 -4.337 1.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA12 TYR 1 HA 0.00 -0.08 0.20 -0.75 4.56 3.92 1balA12 TYR 1 HB2 0.00 0.05 -0.19 -0.04 3.06 2.89 1balA12 TYR 1 HB3 0.00 -0.01 0.03 -0.04 2.98 2.96 1balA12 TYR 1 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.09 1balA12 TYR 1 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1balA12 ALA 2 H 0.10 0.09 0.08 -0.55 8.40 8.12 1balA12 ALA 2 HA 0.06 0.00 0.58 -0.75 4.34 4.22 1balA12 ALA 2 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1balA12 SER 3 H 0.05 -0.21 0.20 -0.55 8.46 7.95 1balA12 SER 3 HA 0.02 0.14 0.52 -0.75 4.49 4.42 1balA12 SER 3 HB2 0.05 -0.00 -0.10 -0.04 3.95 3.85 1balA12 SER 3 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 1balA12 LEU 4 H 0.03 -0.28 0.11 -0.55 8.37 7.68 1balA12 LEU 4 HA 0.01 0.19 0.69 -0.75 4.35 4.49 1balA12 LEU 4 HB2 0.02 0.09 -0.23 -0.04 1.64 1.49 1balA12 LEU 4 HB3 0.02 -0.11 0.12 -0.04 1.64 1.63 1balA12 LEU 4 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1balA12 LEU 4 HD13 0.01 0.03 0.07 -0.04 0.93 0.99 1balA12 LEU 4 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1balA12 GLU 5 H 0.02 0.18 0.07 -0.55 8.60 8.33 1balA12 GLU 5 HA 0.01 0.11 0.73 -0.75 4.29 4.39 1balA12 GLU 5 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.02 1balA12 GLU 5 HB3 0.01 0.05 0.17 -0.04 1.99 2.18 1balA12 GLU 5 HG2 0.01 -0.06 0.13 -0.04 2.34 2.38 1balA12 GLU 5 HG3 0.01 0.24 0.05 -0.04 2.34 2.59 1balA12 GLU 6 H 0.01 0.18 0.06 -0.55 8.60 8.30 1balA12 GLU 6 HA 0.00 0.23 0.64 -0.75 4.29 4.40 1balA12 GLU 6 HB2 0.01 -0.11 0.09 -0.04 2.09 2.05 1balA12 GLU 6 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1balA12 GLU 6 HG2 0.00 0.05 -0.06 -0.04 2.34 2.30 1balA12 GLU 6 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1balA12 GLN 7 H 0.00 0.01 -0.58 -0.55 8.47 7.36 1balA12 GLN 7 HA 0.00 0.13 0.73 -0.75 4.36 4.47 1balA12 GLN 7 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 1balA12 GLN 7 HB3 0.00 -0.01 0.01 -0.04 2.02 1.97 1balA12 GLN 7 HG2 0.00 0.01 -0.20 -0.04 2.40 2.17 1balA12 GLN 7 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 1balA12 GLN 7 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1balA12 GLN 7 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1balA12 ASN 8 H -0.00 0.17 -0.00 -0.55 8.53 8.15 1balA12 ASN 8 HA -0.00 -0.00 0.46 -0.75 4.76 4.46 1balA12 ASN 8 HB2 -0.00 0.02 -0.30 -0.04 2.88 2.56 1balA12 ASN 8 HB3 -0.00 0.01 0.12 -0.04 2.79 2.88 1balA12 ASN 8 HD21 -0.00 -0.12 0.09 -0.04 7.03 6.96 1balA12 ASN 8 HD22 0.00 -0.02 0.08 -0.04 7.74 7.76 1balA12 ASN 9 H -0.00 0.14 0.10 -0.55 8.53 8.22 1balA12 ASN 9 HA -0.00 0.24 0.71 -0.75 4.76 4.96 1balA12 ASN 9 HB2 -0.00 -0.00 0.07 -0.04 2.88 2.90 1balA12 ASN 9 HB3 -0.00 0.05 0.08 -0.04 2.79 2.87 1balA12 ASN 9 HD21 -0.00 0.00 -0.10 -0.04 7.03 6.89 1balA12 ASN 9 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1balA12 ASP 10 H -0.00 -0.03 -0.20 -0.55 8.40 7.62 1balA12 ASP 10 HA 0.00 -0.07 0.35 -0.75 4.63 4.16 1balA12 ASP 10 HB2 0.00 0.10 -0.01 -0.04 2.71 2.75 1balA12 ASP 10 HB3 0.00 -0.04 0.09 -0.04 2.70 2.71 1balA12 ALA 11 H 0.00 0.01 0.27 -0.55 8.40 8.14 1balA12 ALA 11 HA -0.00 0.14 0.54 -0.75 4.34 4.27 1balA12 ALA 11 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1balA12 LEU 12 H 0.00 0.00 0.08 -0.55 8.37 7.91 1balA12 LEU 12 HA 0.00 -0.07 0.41 -0.75 4.35 3.93 1balA12 LEU 12 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 1balA12 LEU 12 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 1balA12 LEU 12 HG 0.00 -0.11 0.11 -0.04 1.64 1.60 1balA12 LEU 12 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1balA12 LEU 12 HD23 0.00 0.02 0.08 -0.04 0.89 0.94 1balA12 SER 13 H 0.01 0.01 0.17 -0.55 8.46 8.10 1balA12 SER 13 HA 0.00 0.33 0.79 -0.75 4.49 4.86 1balA12 SER 13 HB2 0.01 0.06 0.09 -0.04 3.95 4.06 1balA12 SER 13 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1balA12 PRO 14 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1balA12 PRO 14 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 1balA12 PRO 14 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1balA12 PRO 14 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1balA12 PRO 14 HG3 0.00 0.11 0.09 -0.04 2.03 2.18 1balA12 PRO 14 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 1balA12 PRO 14 HD3 0.00 0.28 0.20 -0.04 3.65 4.09 1balA12 ALA 15 H 0.01 0.18 -0.28 -0.55 8.40 7.75 1balA12 ALA 15 HA 0.00 0.09 0.44 -0.75 4.34 4.12 1balA12 ALA 15 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1balA12 ILE 16 H 0.01 0.34 -1.04 -0.55 8.25 7.01 1balA12 ILE 16 HA 0.02 0.08 0.55 -0.75 4.18 4.08 1balA12 ILE 16 HB 0.01 0.02 0.10 -0.04 1.89 1.97 1balA12 ILE 16 HG12 0.01 -0.02 0.12 -0.04 1.49 1.56 1balA12 ILE 16 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 1balA12 ILE 16 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1balA12 ILE 16 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1balA12 ARG 17 H 0.00 0.31 -0.23 -0.55 8.46 7.99 1balA12 ARG 17 HA -0.00 0.16 0.68 -0.75 4.34 4.43 1balA12 ARG 17 HB2 -0.00 0.04 0.19 -0.04 1.90 2.08 1balA12 ARG 17 HB3 -0.00 0.04 0.02 -0.04 1.80 1.81 1balA12 ARG 17 HG2 0.00 -0.08 -0.08 -0.04 1.67 1.47 1balA12 ARG 17 HG3 -0.00 0.06 0.06 -0.04 1.67 1.75 1balA12 ARG 17 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 1balA12 ARG 17 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1balA12 ARG 18 H -0.01 0.17 -0.00 -0.55 8.46 8.07 1balA12 ARG 18 HA -0.03 0.12 0.37 -0.75 4.34 4.05 1balA12 ARG 18 HB2 -0.01 0.02 0.04 -0.04 1.90 1.90 1balA12 ARG 18 HB3 -0.03 0.06 0.14 -0.04 1.80 1.93 1balA12 ARG 18 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1balA12 ARG 18 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 1balA12 ARG 18 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1balA12 ARG 18 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1balA12 LEU 19 H -0.01 -0.00 -1.52 -0.55 8.37 6.30 1balA12 LEU 19 HA -0.06 0.20 0.70 -0.75 4.35 4.44 1balA12 LEU 19 HB2 0.04 0.31 0.08 -0.04 1.64 2.02 1balA12 LEU 19 HB3 0.05 -0.04 0.11 -0.04 1.64 1.72 1balA12 LEU 19 HG 0.29 -0.05 -0.08 -0.04 1.64 1.76 1balA12 LEU 19 HD13 0.12 0.01 -0.01 -0.04 0.93 1.01 1balA12 LEU 19 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1balA12 LEU 20 H 0.02 0.34 0.07 -0.55 8.37 8.26 1balA12 LEU 20 HA 0.10 -0.02 0.43 -0.75 4.35 4.10 1balA12 LEU 20 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1balA12 LEU 20 HB3 0.02 0.04 0.09 -0.04 1.64 1.75 1balA12 LEU 20 HG 0.06 -0.06 0.11 -0.04 1.64 1.70 1balA12 LEU 20 HD13 0.02 0.04 0.09 -0.04 0.93 1.04 1balA12 LEU 20 HD23 0.03 -0.03 0.07 -0.04 0.89 0.92 1balA12 ALA 21 H -0.04 0.20 -0.58 -0.55 8.40 7.44 1balA12 ALA 21 HA -0.03 0.10 0.45 -0.75 4.34 4.11 1balA12 ALA 21 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1balA12 GLU 22 H -0.19 0.34 -0.48 -0.55 8.60 7.72 1balA12 GLU 22 HA -0.13 0.11 0.58 -0.75 4.29 4.10 1balA12 GLU 22 HB2 -0.22 0.13 0.15 -0.04 2.09 2.11 1balA12 GLU 22 HB3 -0.78 -0.00 0.16 -0.04 1.99 1.33 1balA12 GLU 22 HG2 -0.18 -0.01 -0.13 -0.04 2.34 1.98 1balA12 GLU 22 HG3 -0.11 -0.00 0.06 -0.04 2.34 2.25 1balA12 HIS 23 H -0.43 0.26 -0.00 -0.55 8.41 7.70 1balA12 HIS 23 HA 0.01 0.16 0.64 -0.75 4.63 4.69 1balA12 HIS 23 HB2 0.02 -0.09 -0.03 -0.04 3.26 3.12 1balA12 HIS 23 HB3 0.02 -0.01 0.00 -0.04 3.20 3.17 1balA12 HIS 23 HD2 0.01 -0.09 -0.19 -0.04 6.97 6.66 1balA12 HIS 23 HE1 0.01 0.00 -0.04 -0.04 7.75 7.67 1balA12 ASN 24 H 0.03 0.26 -0.05 -0.55 8.53 8.22 1balA12 ASN 24 HA 0.02 0.09 0.39 -0.75 4.76 4.51 1balA12 ASN 24 HB2 0.01 0.05 -0.31 -0.04 2.88 2.59 1balA12 ASN 24 HB3 0.03 0.14 0.16 -0.04 2.79 3.07 1balA12 ASN 24 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 1balA12 ASN 24 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 1balA12 LEU 25 H 0.06 0.01 0.03 -0.55 8.37 7.93 1balA12 LEU 25 HA 0.03 0.25 0.78 -0.75 4.35 4.66 1balA12 LEU 25 HB2 0.06 -0.09 -0.04 -0.04 1.64 1.52 1balA12 LEU 25 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.48 1balA12 LEU 25 HG 0.08 0.19 -0.32 -0.04 1.64 1.54 1balA12 LEU 25 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.85 1balA12 LEU 25 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1balA12 ASP 26 H -0.01 0.21 0.10 -0.55 8.40 8.14 1balA12 ASP 26 HA -0.01 0.18 0.81 -0.75 4.63 4.85 1balA12 ASP 26 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1balA12 ASP 26 HB3 -0.03 -0.11 0.18 -0.04 2.70 2.70 1balA12 ALA 27 H -0.02 0.30 0.14 -0.55 8.40 8.28 1balA12 ALA 27 HA -0.06 0.06 0.34 -0.75 4.34 3.92 1balA12 ALA 27 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1balA12 SER 28 H -0.03 -0.07 -0.90 -0.55 8.46 6.91 1balA12 SER 28 HA -0.02 0.09 0.30 -0.75 4.49 4.10 1balA12 SER 28 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 1balA12 SER 28 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.86 1balA12 ALA 29 H -0.06 0.24 -0.15 -0.55 8.40 7.89 1balA12 ALA 29 HA -0.03 0.08 0.42 -0.75 4.34 4.06 1balA12 ALA 29 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 1balA12 ILE 30 H -0.08 0.05 -0.73 -0.55 8.25 6.94 1balA12 ILE 30 HA -0.06 0.14 0.65 -0.75 4.18 4.15 1balA12 ILE 30 HB -0.06 -0.05 0.13 -0.04 1.89 1.87 1balA12 ILE 30 HG12 -0.21 -0.00 -0.10 -0.04 1.49 1.14 1balA12 ILE 30 HG13 -0.18 -0.08 -0.12 -0.04 1.21 0.80 1balA12 ILE 30 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 1balA12 ILE 30 HD13 -0.38 0.03 -0.25 -0.04 0.88 0.24 1balA12 LYS 31 H -0.02 0.24 0.04 -0.55 8.42 8.12 1balA12 LYS 31 HA -0.01 0.08 0.35 -0.75 4.32 3.99 1balA12 LYS 31 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 1balA12 LYS 31 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1balA12 LYS 31 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1balA12 LYS 31 HG3 -0.01 0.09 -0.04 -0.04 1.46 1.46 1balA12 LYS 31 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1balA12 LYS 31 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1balA12 LYS 31 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1balA12 LYS 31 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1balA12 GLY 32 H -0.01 0.30 0.22 -0.55 8.43 8.39 1balA12 GLY 32 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 1balA12 GLY 32 HA3 -0.01 -0.07 0.05 -0.51 4.01 3.48 1balA12 THR 33 H -0.00 0.06 0.16 -0.55 8.28 7.96 1balA12 THR 33 HA -0.00 0.12 0.73 -0.75 4.39 4.49 1balA12 THR 33 HB -0.00 0.10 0.01 -0.04 4.32 4.39 1balA12 THR 33 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.17 1balA12 GLY 34 H -0.00 -0.05 0.11 -0.55 8.43 7.95 1balA12 GLY 34 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.76 1balA12 GLY 34 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 1balA12 VAL 35 H -0.00 0.08 0.11 -0.55 8.24 7.88 1balA12 VAL 35 HA -0.00 0.04 0.36 -0.75 4.13 3.77 1balA12 VAL 35 HB -0.00 -0.01 0.07 -0.04 2.12 2.13 1balA12 VAL 35 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.93 1balA12 VAL 35 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.98 1balA12 GLY 36 H -0.00 -0.07 -0.54 -0.55 8.43 7.27 1balA12 GLY 36 HA2 -0.00 0.06 0.39 -0.51 4.01 3.94 1balA12 GLY 36 HA3 -0.00 -0.00 0.37 -0.51 4.01 3.86 1balA12 GLY 37 H -0.00 0.35 0.22 -0.55 8.43 8.45 1balA12 GLY 37 HA2 -0.00 0.19 0.42 -0.51 4.01 4.10 1balA12 GLY 37 HA3 -0.00 0.02 0.50 -0.51 4.01 4.01 1balA12 ARG 38 H -0.00 0.34 -0.60 -0.55 8.46 7.65 1balA12 ARG 38 HA -0.00 0.16 0.71 -0.75 4.34 4.46 1balA12 ARG 38 HB2 -0.00 0.15 -0.33 -0.04 1.90 1.68 1balA12 ARG 38 HB3 -0.00 -0.24 -0.11 -0.04 1.80 1.40 1balA12 ARG 38 HG2 -0.00 -0.08 -0.09 -0.04 1.67 1.46 1balA12 ARG 38 HG3 -0.00 0.00 0.01 -0.04 1.67 1.65 1balA12 ARG 38 HD2 -0.00 0.11 0.02 -0.04 3.22 3.30 1balA12 ARG 38 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1balA12 LEU 39 H -0.00 0.19 0.06 -0.55 8.37 8.07 1balA12 LEU 39 HA -0.00 -0.04 0.46 -0.75 4.35 4.01 1balA12 LEU 39 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 1balA12 LEU 39 HB3 -0.00 0.02 0.07 -0.04 1.64 1.68 1balA12 LEU 39 HG -0.00 -0.12 0.14 -0.04 1.64 1.61 1balA12 LEU 39 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1balA12 LEU 39 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1balA12 THR 40 H 0.00 0.07 0.16 -0.55 8.28 7.96 1balA12 THR 40 HA 0.00 0.25 0.75 -0.75 4.39 4.63 1balA12 THR 40 HB 0.00 -0.04 0.18 -0.04 4.32 4.43 1balA12 THR 40 HG23 0.00 0.10 -0.26 -0.04 1.22 1.02 1balA12 ARG 41 H 0.01 0.22 0.18 -0.55 8.46 8.31 1balA12 ARG 41 HA 0.01 0.18 0.74 -0.75 4.34 4.51 1balA12 ARG 41 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1balA12 ARG 41 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 1balA12 ARG 41 HG2 0.01 0.04 -0.19 -0.04 1.67 1.48 1balA12 ARG 41 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 1balA12 ARG 41 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1balA12 ARG 41 HD3 0.01 0.06 -0.02 -0.04 3.22 3.22 1balA12 GLU 42 H 0.00 0.09 0.07 -0.55 8.60 8.22 1balA12 GLU 42 HA 0.00 0.17 0.46 -0.75 4.29 4.17 1balA12 GLU 42 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1balA12 GLU 42 HB3 0.00 0.08 0.09 -0.04 1.99 2.13 1balA12 GLU 42 HG2 0.00 -0.14 0.04 -0.04 2.34 2.20 1balA12 GLU 42 HG3 0.00 0.11 0.02 -0.04 2.34 2.43 1balA12 ASP 43 H 0.00 -0.05 -1.14 -0.55 8.40 6.66 1balA12 ASP 43 HA 0.00 0.28 0.67 -0.75 4.63 4.82 1balA12 ASP 43 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1balA12 ASP 43 HB3 -0.01 0.16 -0.09 -0.04 2.70 2.72 1balA12 VAL 44 H 0.01 0.17 0.02 -0.55 8.24 7.88 1balA12 VAL 44 HA 0.01 0.17 0.42 -0.75 4.13 3.97 1balA12 VAL 44 HB 0.01 0.03 0.06 -0.04 2.12 2.19 1balA12 VAL 44 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1balA12 VAL 44 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 1balA12 GLU 45 H 0.01 0.28 -0.11 -0.55 8.60 8.24 1balA12 GLU 45 HA -0.01 -0.01 0.34 -0.75 4.29 3.85 1balA12 GLU 45 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1balA12 GLU 45 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.90 1balA12 GLU 45 HG2 -0.00 0.07 -0.23 -0.04 2.34 2.13 1balA12 GLU 45 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1balA12 LYS 46 H 0.02 0.11 -1.12 -0.55 8.42 6.87 1balA12 LYS 46 HA 0.01 0.10 0.46 -0.75 4.32 4.14 1balA12 LYS 46 HB2 0.02 0.01 0.01 -0.04 1.87 1.86 1balA12 LYS 46 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 1balA12 LYS 46 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 1balA12 LYS 46 HG3 0.02 0.03 0.14 -0.04 1.46 1.60 1balA12 LYS 46 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1balA12 LYS 46 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1balA12 LYS 46 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1balA12 LYS 46 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1balA12 HIS 47 H 0.05 0.15 -0.76 -0.55 8.41 7.30 1balA12 HIS 47 HA -0.02 0.14 0.77 -0.75 4.63 4.77 1balA12 HIS 47 HB2 -0.02 -0.02 -0.17 -0.04 3.26 3.01 1balA12 HIS 47 HB3 -0.04 -0.11 0.00 -0.04 3.20 3.02 1balA12 HIS 47 HD2 -0.02 -0.07 -0.14 -0.04 6.97 6.70 1balA12 HIS 47 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 1balA12 LEU 48 H 0.02 0.20 0.09 -0.55 8.37 8.13 1balA12 LEU 48 HA -0.09 -0.02 0.34 -0.75 4.35 3.83 1balA12 LEU 48 HB2 -0.07 0.08 0.07 -0.04 1.64 1.68 1balA12 LEU 48 HB3 -0.11 -0.13 0.05 -0.04 1.64 1.41 1balA12 LEU 48 HG -0.18 0.01 0.00 -0.04 1.64 1.44 1balA12 LEU 48 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1balA12 LEU 48 HD23 -0.72 -0.01 0.03 -0.04 0.89 0.15 1balA12 ALA 49 H -0.07 -0.28 0.26 -0.55 8.40 7.75 1balA12 ALA 49 HA -0.05 0.18 0.51 -0.75 4.34 4.22 1balA12 ALA 49 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.28 1balA12 LYS 50 H -0.05 -0.30 0.23 -0.55 8.42 7.75 1balA12 LYS 50 HA -0.01 0.24 0.76 -0.75 4.32 4.55 1balA12 LYS 50 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1balA12 LYS 50 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1balA12 LYS 50 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1balA12 LYS 50 HG3 0.01 0.03 0.14 -0.04 1.46 1.59 1balA12 LYS 50 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1balA12 LYS 50 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1balA12 LYS 50 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1balA12 LYS 50 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 1balA12 ALA 51 H -0.03 -0.16 -0.07 -0.55 8.40 7.59 1balA12 ALA 51 HA 0.02 0.10 0.16 -0.75 4.34 3.87 1balA12 ALA 51 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37