============================================================================= 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 19.416 8.538 7.355 -99.200 -91.000 HIS 23 0.900 -5.182 -8.285 -2.225 -99.200 -91.000 HIS 47 0.900 -13.647 -3.602 1.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA51 TYR 1 HA 0.00 -0.07 0.19 -0.75 4.56 3.93 1balA51 TYR 1 HB2 0.00 -0.01 0.05 -0.04 3.06 3.07 1balA51 TYR 1 HB3 0.00 -0.04 -0.00 -0.04 2.98 2.89 1balA51 TYR 1 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 1balA51 TYR 1 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1balA51 ALA 2 H -0.10 0.09 0.06 -0.55 8.40 7.91 1balA51 ALA 2 HA 0.03 0.03 0.56 -0.75 4.34 4.20 1balA51 ALA 2 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1balA51 SER 3 H 0.05 0.13 0.25 -0.55 8.46 8.35 1balA51 SER 3 HA 0.08 0.10 0.35 -0.75 4.49 4.26 1balA51 SER 3 HB2 0.03 0.07 0.23 -0.04 3.95 4.25 1balA51 SER 3 HB3 0.03 -0.25 0.06 -0.04 3.93 3.73 1balA51 LEU 4 H 0.05 0.16 0.14 -0.55 8.37 8.17 1balA51 LEU 4 HA 0.03 0.17 0.38 -0.75 4.35 4.17 1balA51 LEU 4 HB2 0.02 0.02 0.17 -0.04 1.64 1.81 1balA51 LEU 4 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1balA51 LEU 4 HG 0.02 -0.08 -0.04 -0.04 1.64 1.51 1balA51 LEU 4 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1balA51 LEU 4 HD23 0.04 0.01 0.05 -0.04 0.89 0.96 1balA51 GLU 5 H 0.02 -0.17 -1.18 -0.55 8.60 6.73 1balA51 GLU 5 HA 0.01 0.23 0.81 -0.75 4.29 4.58 1balA51 GLU 5 HB2 0.01 -0.05 -0.03 -0.04 2.09 1.98 1balA51 GLU 5 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1balA51 GLU 5 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 1balA51 GLU 5 HG3 0.01 -0.08 -0.60 -0.04 2.34 1.63 1balA51 GLU 6 H 0.02 -0.06 -0.10 -0.55 8.60 7.92 1balA51 GLU 6 HA 0.01 0.12 0.52 -0.75 4.29 4.19 1balA51 GLU 6 HB2 0.02 -0.03 0.25 -0.04 2.09 2.29 1balA51 GLU 6 HB3 0.01 0.03 0.18 -0.04 1.99 2.17 1balA51 GLU 6 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1balA51 GLU 6 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1balA51 GLN 7 H 0.01 0.51 0.02 -0.55 8.47 8.46 1balA51 GLN 7 HA 0.00 0.12 0.31 -0.75 4.36 4.04 1balA51 GLN 7 HB2 0.00 -0.08 0.18 -0.04 2.15 2.21 1balA51 GLN 7 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1balA51 GLN 7 HG2 0.00 0.21 0.10 -0.04 2.40 2.68 1balA51 GLN 7 HG3 0.00 -0.04 -0.02 -0.04 2.39 2.29 1balA51 GLN 7 HE21 0.00 0.07 0.04 -0.04 6.97 7.05 1balA51 GLN 7 HE22 0.00 -0.03 0.02 -0.04 7.69 7.65 1balA51 ASN 8 H 0.00 0.57 -0.89 -0.55 8.53 7.67 1balA51 ASN 8 HA 0.00 0.06 0.54 -0.75 4.76 4.60 1balA51 ASN 8 HB2 0.00 0.06 0.13 -0.04 2.88 3.04 1balA51 ASN 8 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 1balA51 ASN 8 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1balA51 ASN 8 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1balA51 ASN 9 H -0.00 0.37 -0.02 -0.55 8.53 8.33 1balA51 ASN 9 HA -0.00 -0.02 0.39 -0.75 4.76 4.38 1balA51 ASN 9 HB2 -0.00 -0.02 -0.43 -0.04 2.88 2.39 1balA51 ASN 9 HB3 -0.00 0.05 0.10 -0.04 2.79 2.89 1balA51 ASN 9 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1balA51 ASN 9 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 1balA51 ASP 10 H -0.01 0.00 0.08 -0.55 8.40 7.93 1balA51 ASP 10 HA -0.01 0.27 0.78 -0.75 4.63 4.91 1balA51 ASP 10 HB2 -0.01 -0.07 -0.06 -0.04 2.71 2.52 1balA51 ASP 10 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1balA51 ALA 11 H -0.01 -0.03 0.02 -0.55 8.40 7.84 1balA51 ALA 11 HA -0.01 0.12 0.46 -0.75 4.34 4.16 1balA51 ALA 11 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 1balA51 LEU 12 H -0.01 0.10 0.14 -0.55 8.37 8.06 1balA51 LEU 12 HA -0.00 0.21 0.80 -0.75 4.35 4.60 1balA51 LEU 12 HB2 -0.00 0.03 0.02 -0.04 1.64 1.64 1balA51 LEU 12 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.74 1balA51 LEU 12 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1balA51 LEU 12 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1balA51 LEU 12 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 1balA51 SER 13 H -0.00 0.19 0.20 -0.55 8.46 8.31 1balA51 SER 13 HA -0.00 0.23 0.75 -0.75 4.49 4.71 1balA51 SER 13 HB2 -0.00 -0.18 -0.04 -0.04 3.95 3.69 1balA51 SER 13 HB3 -0.00 0.11 0.08 -0.04 3.93 4.08 1balA51 PRO 14 HA -0.01 0.11 0.48 -0.51 4.44 4.51 1balA51 PRO 14 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1balA51 PRO 14 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 1balA51 PRO 14 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1balA51 PRO 14 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 1balA51 PRO 14 HD2 -0.00 0.13 0.26 -0.04 3.68 4.02 1balA51 PRO 14 HD3 -0.00 0.20 0.23 -0.04 3.65 4.04 1balA51 ALA 15 H -0.01 0.17 -0.24 -0.55 8.40 7.78 1balA51 ALA 15 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1balA51 ALA 15 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1balA51 ILE 16 H -0.01 0.31 -0.92 -0.55 8.25 7.08 1balA51 ILE 16 HA 0.00 0.15 0.60 -0.75 4.18 4.18 1balA51 ILE 16 HB 0.00 -0.08 0.16 -0.04 1.89 1.93 1balA51 ILE 16 HG12 0.00 0.05 -0.18 -0.04 1.49 1.32 1balA51 ILE 16 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 1balA51 ILE 16 HG23 -0.00 -0.02 0.11 -0.04 0.93 0.98 1balA51 ILE 16 HD13 0.00 -0.03 0.02 -0.04 0.88 0.82 1balA51 ARG 17 H -0.01 0.26 0.08 -0.55 8.46 8.24 1balA51 ARG 17 HA -0.01 0.12 0.48 -0.75 4.34 4.18 1balA51 ARG 17 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 1balA51 ARG 17 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 1balA51 ARG 17 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 1balA51 ARG 17 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 1balA51 ARG 17 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1balA51 ARG 17 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 1balA51 ARG 18 H -0.02 0.06 -0.59 -0.55 8.46 7.36 1balA51 ARG 18 HA -0.03 0.15 0.76 -0.75 4.34 4.48 1balA51 ARG 18 HB2 -0.03 0.01 0.01 -0.04 1.90 1.84 1balA51 ARG 18 HB3 -0.04 0.00 0.03 -0.04 1.80 1.75 1balA51 ARG 18 HG2 -0.02 -0.04 -0.21 -0.04 1.67 1.36 1balA51 ARG 18 HG3 -0.02 0.04 -0.03 -0.04 1.67 1.62 1balA51 ARG 18 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1balA51 ARG 18 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.16 1balA51 LEU 19 H -0.02 0.14 -0.44 -0.55 8.37 7.50 1balA51 LEU 19 HA -0.13 0.02 0.35 -0.75 4.35 3.84 1balA51 LEU 19 HB2 0.01 0.12 0.31 -0.04 1.64 2.04 1balA51 LEU 19 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1balA51 LEU 19 HG 0.15 -0.01 0.05 -0.04 1.64 1.79 1balA51 LEU 19 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 1balA51 LEU 19 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1balA51 LEU 20 H -0.02 0.10 -0.80 -0.55 8.37 7.12 1balA51 LEU 20 HA 0.05 0.09 0.39 -0.75 4.35 4.13 1balA51 LEU 20 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1balA51 LEU 20 HB3 -0.00 0.07 0.02 -0.04 1.64 1.68 1balA51 LEU 20 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1balA51 LEU 20 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1balA51 LEU 20 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1balA51 ALA 21 H -0.03 0.14 0.03 -0.55 8.40 7.99 1balA51 ALA 21 HA -0.02 0.01 0.46 -0.75 4.34 4.04 1balA51 ALA 21 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1balA51 GLU 22 H -0.12 0.65 -0.29 -0.55 8.60 8.29 1balA51 GLU 22 HA -0.12 -0.01 0.32 -0.75 4.29 3.73 1balA51 GLU 22 HB2 -0.22 -0.00 -0.05 -0.04 2.09 1.78 1balA51 GLU 22 HB3 -0.72 0.12 -0.02 -0.04 1.99 1.32 1balA51 GLU 22 HG2 -0.11 -0.05 0.01 -0.04 2.34 2.15 1balA51 GLU 22 HG3 -0.16 -0.04 -0.03 -0.04 2.34 2.07 1balA51 HIS 23 H -0.21 0.35 -0.44 -0.55 8.41 7.56 1balA51 HIS 23 HA 0.01 0.12 0.70 -0.75 4.63 4.70 1balA51 HIS 23 HB2 0.01 0.04 -0.01 -0.04 3.26 3.26 1balA51 HIS 23 HB3 0.02 -0.04 0.08 -0.04 3.20 3.21 1balA51 HIS 23 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 1balA51 HIS 23 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.60 1balA51 ASN 24 H 0.00 0.24 -0.46 -0.55 8.53 7.76 1balA51 ASN 24 HA 0.01 -0.08 0.37 -0.75 4.76 4.31 1balA51 ASN 24 HB2 0.02 0.03 -0.12 -0.04 2.88 2.76 1balA51 ASN 24 HB3 0.04 0.16 0.14 -0.04 2.79 3.08 1balA51 ASN 24 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 1balA51 ASN 24 HD22 0.02 0.03 0.07 -0.04 7.74 7.81 1balA51 LEU 25 H 0.03 0.26 -0.03 -0.55 8.37 8.08 1balA51 LEU 25 HA 0.03 0.15 0.75 -0.75 4.35 4.53 1balA51 LEU 25 HB2 0.06 0.01 -0.16 -0.04 1.64 1.51 1balA51 LEU 25 HB3 0.00 -0.04 -0.18 -0.04 1.64 1.38 1balA51 LEU 25 HG 0.07 0.37 -0.28 -0.04 1.64 1.75 1balA51 LEU 25 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.85 1balA51 LEU 25 HD23 0.08 -0.04 0.02 -0.04 0.89 0.91 1balA51 ASP 26 H 0.00 0.21 0.09 -0.55 8.40 8.15 1balA51 ASP 26 HA -0.01 0.11 0.69 -0.75 4.63 4.67 1balA51 ASP 26 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1balA51 ASP 26 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 1balA51 ALA 27 H -0.02 0.25 0.18 -0.55 8.40 8.26 1balA51 ALA 27 HA -0.05 0.09 0.34 -0.75 4.34 3.96 1balA51 ALA 27 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1balA51 SER 28 H -0.02 -0.04 -0.68 -0.55 8.46 7.18 1balA51 SER 28 HA -0.02 0.07 0.26 -0.75 4.49 4.04 1balA51 SER 28 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 1balA51 SER 28 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 1balA51 ALA 29 H -0.04 0.32 -0.42 -0.55 8.40 7.71 1balA51 ALA 29 HA -0.02 0.11 0.57 -0.75 4.34 4.26 1balA51 ALA 29 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.33 1balA51 ILE 30 H -0.08 0.15 -0.41 -0.55 8.25 7.36 1balA51 ILE 30 HA -0.09 0.15 0.64 -0.75 4.18 4.13 1balA51 ILE 30 HB -0.07 -0.05 0.17 -0.04 1.89 1.89 1balA51 ILE 30 HG12 -0.23 -0.01 -0.14 -0.04 1.49 1.07 1balA51 ILE 30 HG13 -0.17 -0.04 -0.15 -0.04 1.21 0.80 1balA51 ILE 30 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.58 1balA51 ILE 30 HD13 -0.52 0.04 -0.28 -0.04 0.88 0.07 1balA51 LYS 31 H -0.02 0.28 -0.05 -0.55 8.42 8.08 1balA51 LYS 31 HA -0.01 0.02 0.38 -0.75 4.32 3.95 1balA51 LYS 31 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1balA51 LYS 31 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.74 1balA51 LYS 31 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1balA51 LYS 31 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.45 1balA51 LYS 31 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1balA51 LYS 31 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1balA51 LYS 31 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1balA51 LYS 31 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1balA51 GLY 32 H -0.01 0.13 0.18 -0.55 8.43 8.18 1balA51 GLY 32 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.76 1balA51 GLY 32 HA3 -0.01 -0.00 0.08 -0.51 4.01 3.58 1balA51 THR 33 H -0.00 -0.02 0.01 -0.55 8.28 7.72 1balA51 THR 33 HA -0.00 0.24 0.75 -0.75 4.39 4.63 1balA51 THR 33 HB -0.00 0.05 0.05 -0.04 4.32 4.38 1balA51 THR 33 HG23 -0.00 0.09 -0.23 -0.04 1.22 1.04 1balA51 GLY 34 H -0.00 0.04 0.17 -0.55 8.43 8.09 1balA51 GLY 34 HA2 -0.00 0.03 0.38 -0.51 4.01 3.90 1balA51 GLY 34 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 1balA51 VAL 35 H -0.00 0.10 0.12 -0.55 8.24 7.90 1balA51 VAL 35 HA -0.00 0.15 0.54 -0.75 4.13 4.07 1balA51 VAL 35 HB -0.00 -0.01 0.27 -0.04 2.12 2.34 1balA51 VAL 35 HG13 -0.00 0.02 0.03 -0.04 0.97 0.98 1balA51 VAL 35 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 1balA51 GLY 36 H -0.00 0.63 -0.07 -0.55 8.43 8.44 1balA51 GLY 36 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1balA51 GLY 36 HA3 -0.00 0.10 0.69 -0.51 4.01 4.28 1balA51 GLY 37 H -0.00 -0.16 -0.11 -0.55 8.43 7.62 1balA51 GLY 37 HA2 -0.00 0.16 0.18 -0.51 4.01 3.83 1balA51 GLY 37 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1balA51 ARG 38 H -0.00 0.03 -0.07 -0.55 8.46 7.87 1balA51 ARG 38 HA -0.00 0.20 0.74 -0.75 4.34 4.53 1balA51 ARG 38 HB2 -0.00 -0.09 -0.08 -0.04 1.90 1.69 1balA51 ARG 38 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 1balA51 ARG 38 HG2 -0.00 0.06 -0.08 -0.04 1.67 1.60 1balA51 ARG 38 HG3 -0.00 0.06 -0.32 -0.04 1.67 1.37 1balA51 ARG 38 HD2 -0.00 0.14 -0.17 -0.04 3.22 3.15 1balA51 ARG 38 HD3 -0.00 -0.19 -0.13 -0.04 3.22 2.86 1balA51 LEU 39 H -0.00 0.19 0.09 -0.55 8.37 8.10 1balA51 LEU 39 HA -0.00 -0.06 0.46 -0.75 4.35 3.99 1balA51 LEU 39 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 1balA51 LEU 39 HB3 -0.00 -0.02 0.19 -0.04 1.64 1.76 1balA51 LEU 39 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 1balA51 LEU 39 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1balA51 LEU 39 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 1balA51 THR 40 H -0.00 0.04 0.28 -0.55 8.28 8.05 1balA51 THR 40 HA 0.00 0.16 0.50 -0.75 4.39 4.29 1balA51 THR 40 HB 0.00 0.02 0.20 -0.04 4.32 4.50 1balA51 THR 40 HG23 -0.00 0.03 0.17 -0.04 1.22 1.38 1balA51 ARG 41 H 0.00 0.17 0.19 -0.55 8.46 8.27 1balA51 ARG 41 HA 0.02 0.22 0.67 -0.75 4.34 4.49 1balA51 ARG 41 HB2 0.01 0.01 0.10 -0.04 1.90 1.97 1balA51 ARG 41 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1balA51 ARG 41 HG2 0.02 0.01 0.05 -0.04 1.67 1.70 1balA51 ARG 41 HG3 0.03 0.02 0.07 -0.04 1.67 1.75 1balA51 ARG 41 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 1balA51 ARG 41 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1balA51 GLU 42 H 0.01 0.00 -0.01 -0.55 8.60 8.05 1balA51 GLU 42 HA 0.01 0.18 0.47 -0.75 4.29 4.20 1balA51 GLU 42 HB2 0.00 -0.04 0.04 -0.04 2.09 2.04 1balA51 GLU 42 HB3 0.00 0.10 0.07 -0.04 1.99 2.12 1balA51 GLU 42 HG2 0.00 0.10 0.02 -0.04 2.34 2.42 1balA51 GLU 42 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 1balA51 ASP 43 H 0.01 -0.02 -0.54 -0.55 8.40 7.30 1balA51 ASP 43 HA 0.01 0.18 0.40 -0.75 4.63 4.47 1balA51 ASP 43 HB2 -0.00 0.01 0.00 -0.04 2.71 2.68 1balA51 ASP 43 HB3 -0.01 0.14 -0.16 -0.04 2.70 2.63 1balA51 VAL 44 H 0.01 0.15 -0.16 -0.55 8.24 7.69 1balA51 VAL 44 HA -0.00 0.08 0.20 -0.75 4.13 3.66 1balA51 VAL 44 HB 0.04 0.05 -0.07 -0.04 2.12 2.09 1balA51 VAL 44 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1balA51 VAL 44 HG23 0.01 0.02 -0.02 -0.04 0.95 0.91 1balA51 GLU 45 H 0.02 0.06 -0.84 -0.55 8.60 7.29 1balA51 GLU 45 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1balA51 GLU 45 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 1balA51 GLU 45 HB3 0.00 0.00 -0.03 -0.04 1.99 1.92 1balA51 GLU 45 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 1balA51 GLU 45 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.27 1balA51 LYS 46 H 0.02 0.36 -0.19 -0.55 8.42 8.06 1balA51 LYS 46 HA 0.01 0.06 0.46 -0.75 4.32 4.10 1balA51 LYS 46 HB2 0.02 0.05 0.20 -0.04 1.87 2.09 1balA51 LYS 46 HB3 0.03 0.00 0.22 -0.04 1.79 2.00 1balA51 LYS 46 HG2 0.01 0.04 0.10 -0.04 1.46 1.56 1balA51 LYS 46 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1balA51 LYS 46 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1balA51 LYS 46 HD3 0.02 0.01 0.08 -0.04 1.68 1.74 1balA51 LYS 46 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1balA51 LYS 46 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 1balA51 HIS 47 H 0.05 0.42 -0.90 -0.55 8.41 7.43 1balA51 HIS 47 HA -0.01 0.06 0.61 -0.75 4.63 4.53 1balA51 HIS 47 HB2 -0.01 0.06 -0.36 -0.04 3.26 2.91 1balA51 HIS 47 HB3 -0.02 0.06 -0.09 -0.04 3.20 3.10 1balA51 HIS 47 HD2 -0.01 -0.01 -0.27 -0.04 6.97 6.63 1balA51 HIS 47 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1balA51 LEU 48 H 0.05 0.24 0.14 -0.55 8.37 8.26 1balA51 LEU 48 HA -0.00 -0.04 0.39 -0.75 4.35 3.94 1balA51 LEU 48 HB2 -0.07 0.05 0.15 -0.04 1.64 1.73 1balA51 LEU 48 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1balA51 LEU 48 HG -0.04 0.04 0.08 -0.04 1.64 1.69 1balA51 LEU 48 HD13 -0.26 -0.01 -0.08 -0.04 0.93 0.54 1balA51 LEU 48 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.53 1balA51 ALA 49 H -0.04 0.05 0.09 -0.55 8.40 7.94 1balA51 ALA 49 HA -0.05 0.19 0.69 -0.75 4.34 4.42 1balA51 ALA 49 HB3 -0.04 0.02 0.19 -0.04 1.41 1.54 1balA51 LYS 50 H -0.02 0.08 0.15 -0.55 8.42 8.07 1balA51 LYS 50 HA -0.02 0.14 0.67 -0.75 4.32 4.35 1balA51 LYS 50 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 1balA51 LYS 50 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1balA51 LYS 50 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 1balA51 LYS 50 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1balA51 LYS 50 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1balA51 LYS 50 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1balA51 LYS 50 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1balA51 LYS 50 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1balA51 ALA 51 H -0.01 0.22 0.06 -0.55 8.40 8.12 1balA51 ALA 51 HA -0.00 0.18 0.44 -0.75 4.34 4.20 1balA51 ALA 51 HB3 -0.02 0.04 -0.12 -0.04 1.41 1.27