============================================================================= 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 28.124 -1.256 -4.780 -99.200 -91.000 HIS 23 0.900 -5.622 -9.222 -3.150 -99.200 -91.000 HIS 47 0.900 -13.450 -4.024 2.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1balA53 TYR 1 HA 0.00 -0.07 0.21 -0.75 4.56 3.94 1balA53 TYR 1 HB2 0.00 -0.00 0.05 -0.04 3.06 3.07 1balA53 TYR 1 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 1balA53 TYR 1 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.00 1balA53 TYR 1 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1balA53 ALA 2 H -0.24 0.09 0.08 -0.55 8.40 7.79 1balA53 ALA 2 HA -0.04 0.02 0.54 -0.75 4.34 4.10 1balA53 ALA 2 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1balA53 SER 3 H -0.02 -0.00 0.09 -0.55 8.46 7.98 1balA53 SER 3 HA -0.04 0.19 0.61 -0.75 4.49 4.50 1balA53 SER 3 HB2 0.08 0.06 0.00 -0.04 3.95 4.05 1balA53 SER 3 HB3 0.05 0.01 0.13 -0.04 3.93 4.08 1balA53 LEU 4 H 0.03 0.24 0.15 -0.55 8.37 8.24 1balA53 LEU 4 HA 0.01 0.12 0.41 -0.75 4.35 4.14 1balA53 LEU 4 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 1balA53 LEU 4 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 1balA53 LEU 4 HG 0.02 -0.14 0.02 -0.04 1.64 1.49 1balA53 LEU 4 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1balA53 LEU 4 HD23 0.03 0.01 0.05 -0.04 0.89 0.95 1balA53 GLU 5 H 0.00 -0.18 -0.77 -0.55 8.60 7.11 1balA53 GLU 5 HA 0.00 0.16 0.50 -0.75 4.29 4.20 1balA53 GLU 5 HB2 -0.01 -0.09 -0.01 -0.04 2.09 1.94 1balA53 GLU 5 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1balA53 GLU 5 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1balA53 GLU 5 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1balA53 GLU 6 H -0.01 0.53 -0.32 -0.55 8.60 8.25 1balA53 GLU 6 HA -0.02 -0.10 0.33 -0.75 4.29 3.75 1balA53 GLU 6 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1balA53 GLU 6 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 1balA53 GLU 6 HG2 -0.01 -0.03 -0.18 -0.04 2.34 2.08 1balA53 GLU 6 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 1balA53 GLN 7 H -0.01 0.01 0.21 -0.55 8.47 8.13 1balA53 GLN 7 HA -0.00 0.09 0.52 -0.75 4.36 4.21 1balA53 GLN 7 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 1balA53 GLN 7 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1balA53 GLN 7 HG2 -0.00 -0.03 0.07 -0.04 2.40 2.39 1balA53 GLN 7 HG3 -0.01 0.21 0.07 -0.04 2.39 2.63 1balA53 GLN 7 HE21 -0.01 0.04 0.05 -0.04 6.97 7.01 1balA53 GLN 7 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.63 1balA53 ASN 8 H -0.00 0.07 0.13 -0.55 8.53 8.18 1balA53 ASN 8 HA -0.00 0.02 0.33 -0.75 4.76 4.35 1balA53 ASN 8 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1balA53 ASN 8 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.76 1balA53 ASN 8 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 1balA53 ASN 8 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 1balA53 ASN 9 H -0.00 0.08 0.13 -0.55 8.53 8.19 1balA53 ASN 9 HA -0.01 0.03 0.47 -0.75 4.76 4.49 1balA53 ASN 9 HB2 -0.00 -0.05 0.17 -0.04 2.88 2.95 1balA53 ASN 9 HB3 -0.00 0.08 0.04 -0.04 2.79 2.86 1balA53 ASN 9 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1balA53 ASN 9 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 1balA53 ASP 10 H -0.00 0.12 0.23 -0.55 8.40 8.20 1balA53 ASP 10 HA -0.00 -0.03 0.34 -0.75 4.63 4.19 1balA53 ASP 10 HB2 -0.00 -0.16 -0.03 -0.04 2.71 2.47 1balA53 ASP 10 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 1balA53 ALA 11 H -0.00 0.04 0.18 -0.55 8.40 8.08 1balA53 ALA 11 HA 0.00 0.12 0.41 -0.75 4.34 4.12 1balA53 ALA 11 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1balA53 LEU 12 H 0.00 -0.08 -0.20 -0.55 8.37 7.55 1balA53 LEU 12 HA 0.00 0.11 0.53 -0.75 4.35 4.24 1balA53 LEU 12 HB2 0.00 0.04 -0.03 -0.04 1.64 1.61 1balA53 LEU 12 HB3 0.00 -0.05 0.16 -0.04 1.64 1.71 1balA53 LEU 12 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 1balA53 LEU 12 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 1balA53 LEU 12 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1balA53 SER 13 H 0.00 0.12 0.15 -0.55 8.46 8.19 1balA53 SER 13 HA -0.00 0.27 0.67 -0.75 4.49 4.67 1balA53 SER 13 HB2 0.00 -0.24 -0.02 -0.04 3.95 3.65 1balA53 SER 13 HB3 -0.00 0.16 0.05 -0.04 3.93 4.10 1balA53 PRO 14 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1balA53 PRO 14 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 1balA53 PRO 14 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 1balA53 PRO 14 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1balA53 PRO 14 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1balA53 PRO 14 HD2 -0.00 0.15 0.23 -0.04 3.68 4.01 1balA53 PRO 14 HD3 -0.00 0.21 0.19 -0.04 3.65 4.00 1balA53 ALA 15 H -0.00 0.13 -0.55 -0.55 8.40 7.43 1balA53 ALA 15 HA -0.00 0.10 0.48 -0.75 4.34 4.17 1balA53 ALA 15 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1balA53 ILE 16 H 0.00 0.25 -0.90 -0.55 8.25 7.05 1balA53 ILE 16 HA 0.01 0.15 0.71 -0.75 4.18 4.29 1balA53 ILE 16 HB 0.00 0.05 0.15 -0.04 1.89 2.05 1balA53 ILE 16 HG12 0.01 0.01 0.14 -0.04 1.49 1.61 1balA53 ILE 16 HG13 0.01 -0.03 0.11 -0.04 1.21 1.27 1balA53 ILE 16 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 1balA53 ILE 16 HD13 0.00 -0.03 0.06 -0.04 0.88 0.88 1balA53 ARG 17 H -0.00 0.28 -0.03 -0.55 8.46 8.16 1balA53 ARG 17 HA -0.01 0.16 0.62 -0.75 4.34 4.37 1balA53 ARG 17 HB2 -0.01 -0.03 0.25 -0.04 1.90 2.08 1balA53 ARG 17 HB3 -0.01 0.07 0.05 -0.04 1.80 1.86 1balA53 ARG 17 HG2 -0.00 0.05 0.04 -0.04 1.67 1.71 1balA53 ARG 17 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 1balA53 ARG 17 HD2 -0.00 0.19 0.22 -0.04 3.22 3.59 1balA53 ARG 17 HD3 -0.01 0.03 0.10 -0.04 3.22 3.30 1balA53 ARG 18 H -0.01 0.21 0.08 -0.55 8.46 8.18 1balA53 ARG 18 HA -0.03 0.09 0.28 -0.75 4.34 3.93 1balA53 ARG 18 HB2 -0.02 -0.00 0.03 -0.04 1.90 1.86 1balA53 ARG 18 HB3 -0.04 0.06 0.06 -0.04 1.80 1.84 1balA53 ARG 18 HG2 -0.02 0.06 0.04 -0.04 1.67 1.71 1balA53 ARG 18 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 1balA53 ARG 18 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 1balA53 ARG 18 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 1balA53 LEU 19 H -0.02 -0.07 -1.60 -0.55 8.37 6.13 1balA53 LEU 19 HA -0.10 0.11 0.46 -0.75 4.35 4.07 1balA53 LEU 19 HB2 0.01 0.28 0.04 -0.04 1.64 1.93 1balA53 LEU 19 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1balA53 LEU 19 HG 0.15 -0.06 -0.05 -0.04 1.64 1.63 1balA53 LEU 19 HD13 0.08 0.02 0.01 -0.04 0.93 1.01 1balA53 LEU 19 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1balA53 LEU 20 H -0.00 0.39 0.07 -0.55 8.37 8.28 1balA53 LEU 20 HA 0.04 -0.02 0.40 -0.75 4.35 4.02 1balA53 LEU 20 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 1balA53 LEU 20 HB3 0.01 0.01 0.13 -0.04 1.64 1.75 1balA53 LEU 20 HG 0.03 -0.05 0.09 -0.04 1.64 1.66 1balA53 LEU 20 HD13 0.01 0.03 0.08 -0.04 0.93 1.00 1balA53 LEU 20 HD23 0.01 -0.02 0.05 -0.04 0.89 0.90 1balA53 ALA 21 H -0.05 0.11 -1.15 -0.55 8.40 6.77 1balA53 ALA 21 HA -0.02 0.15 0.71 -0.75 4.34 4.43 1balA53 ALA 21 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1balA53 GLU 22 H -0.15 0.32 -0.05 -0.55 8.60 8.17 1balA53 GLU 22 HA -0.12 0.10 0.62 -0.75 4.29 4.13 1balA53 GLU 22 HB2 -0.22 0.18 0.24 -0.04 2.09 2.25 1balA53 GLU 22 HB3 -0.74 -0.04 0.15 -0.04 1.99 1.33 1balA53 GLU 22 HG2 -0.11 -0.01 0.08 -0.04 2.34 2.26 1balA53 GLU 22 HG3 -0.15 -0.05 0.02 -0.04 2.34 2.12 1balA53 HIS 23 H -0.27 0.35 0.05 -0.55 8.41 7.99 1balA53 HIS 23 HA 0.01 0.19 0.65 -0.75 4.63 4.73 1balA53 HIS 23 HB2 0.02 -0.08 -0.07 -0.04 3.26 3.09 1balA53 HIS 23 HB3 0.02 0.02 0.00 -0.04 3.20 3.21 1balA53 HIS 23 HD2 0.01 -0.06 -0.06 -0.04 6.97 6.82 1balA53 HIS 23 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 1balA53 ASN 24 H 0.01 -0.01 -0.53 -0.55 8.53 7.46 1balA53 ASN 24 HA 0.02 0.20 0.34 -0.75 4.76 4.56 1balA53 ASN 24 HB2 0.03 0.11 -0.34 -0.04 2.88 2.64 1balA53 ASN 24 HB3 0.02 -0.07 0.11 -0.04 2.79 2.80 1balA53 ASN 24 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 1balA53 ASN 24 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1balA53 LEU 25 H 0.05 0.05 -0.06 -0.55 8.37 7.86 1balA53 LEU 25 HA 0.04 0.20 0.63 -0.75 4.35 4.46 1balA53 LEU 25 HB2 0.04 -0.08 0.03 -0.04 1.64 1.59 1balA53 LEU 25 HB3 -0.01 -0.03 -0.15 -0.04 1.64 1.42 1balA53 LEU 25 HG 0.10 0.15 -0.28 -0.04 1.64 1.56 1balA53 LEU 25 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 1balA53 LEU 25 HD23 0.11 0.01 -0.06 -0.04 0.89 0.90 1balA53 ASP 26 H 0.00 0.23 0.11 -0.55 8.40 8.19 1balA53 ASP 26 HA -0.01 0.16 0.77 -0.75 4.63 4.80 1balA53 ASP 26 HB2 0.00 0.12 0.14 -0.04 2.71 2.93 1balA53 ASP 26 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.79 1balA53 ALA 27 H -0.02 0.32 0.12 -0.55 8.40 8.27 1balA53 ALA 27 HA -0.06 -0.01 0.28 -0.75 4.34 3.79 1balA53 ALA 27 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1balA53 SER 28 H -0.02 -0.09 -1.05 -0.55 8.46 6.75 1balA53 SER 28 HA -0.02 0.03 0.28 -0.75 4.49 4.03 1balA53 SER 28 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1balA53 SER 28 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.84 1balA53 ALA 29 H -0.06 0.25 -0.69 -0.55 8.40 7.37 1balA53 ALA 29 HA -0.02 0.15 0.81 -0.75 4.34 4.52 1balA53 ALA 29 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.31 1balA53 ILE 30 H -0.09 0.03 0.01 -0.55 8.25 7.65 1balA53 ILE 30 HA -0.09 0.16 0.70 -0.75 4.18 4.20 1balA53 ILE 30 HB -0.08 -0.07 -0.03 -0.04 1.89 1.67 1balA53 ILE 30 HG12 -0.22 -0.03 -0.13 -0.04 1.49 1.07 1balA53 ILE 30 HG13 -0.19 -0.06 -0.14 -0.04 1.21 0.78 1balA53 ILE 30 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.70 1balA53 ILE 30 HD13 -0.57 0.04 -0.28 -0.04 0.88 0.03 1balA53 LYS 31 H -0.03 0.11 0.12 -0.55 8.42 8.06 1balA53 LYS 31 HA -0.02 0.22 0.82 -0.75 4.32 4.59 1balA53 LYS 31 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 1balA53 LYS 31 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.65 1balA53 LYS 31 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1balA53 LYS 31 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.43 1balA53 LYS 31 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1balA53 LYS 31 HD3 -0.00 -0.04 -0.11 -0.04 1.68 1.48 1balA53 LYS 31 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1balA53 LYS 31 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1balA53 GLY 32 H -0.01 0.25 0.05 -0.55 8.43 8.18 1balA53 GLY 32 HA2 -0.01 -0.05 0.78 -0.51 4.01 4.22 1balA53 GLY 32 HA3 -0.01 0.12 0.22 -0.51 4.01 3.82 1balA53 THR 33 H -0.01 0.17 0.06 -0.55 8.28 7.95 1balA53 THR 33 HA -0.00 0.26 0.77 -0.75 4.39 4.66 1balA53 THR 33 HB -0.00 0.01 0.16 -0.04 4.32 4.45 1balA53 THR 33 HG23 -0.00 0.00 -0.19 -0.04 1.22 0.99 1balA53 GLY 34 H -0.00 0.29 -0.43 -0.55 8.43 7.74 1balA53 GLY 34 HA2 -0.00 0.16 0.58 -0.51 4.01 4.24 1balA53 GLY 34 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.64 1balA53 VAL 35 H -0.00 0.14 0.14 -0.55 8.24 7.97 1balA53 VAL 35 HA -0.00 0.16 0.36 -0.75 4.13 3.89 1balA53 VAL 35 HB -0.00 -0.09 0.13 -0.04 2.12 2.12 1balA53 VAL 35 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1balA53 VAL 35 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1balA53 GLY 36 H -0.00 -0.10 -0.31 -0.55 8.43 7.48 1balA53 GLY 36 HA2 -0.00 0.26 0.72 -0.51 4.01 4.47 1balA53 GLY 36 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.71 1balA53 GLY 37 H -0.00 0.01 -0.50 -0.55 8.43 7.40 1balA53 GLY 37 HA2 -0.00 0.14 0.27 -0.51 4.01 3.90 1balA53 GLY 37 HA3 -0.00 0.20 0.70 -0.51 4.01 4.39 1balA53 ARG 38 H -0.00 -0.21 -0.13 -0.55 8.46 7.57 1balA53 ARG 38 HA -0.00 0.26 0.57 -0.75 4.34 4.41 1balA53 ARG 38 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.95 1balA53 ARG 38 HB3 -0.00 0.07 -0.04 -0.04 1.80 1.79 1balA53 ARG 38 HG2 -0.00 -0.24 -0.08 -0.04 1.67 1.31 1balA53 ARG 38 HG3 -0.00 0.11 -0.29 -0.04 1.67 1.44 1balA53 ARG 38 HD2 -0.00 0.10 -0.03 -0.04 3.22 3.24 1balA53 ARG 38 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.07 1balA53 LEU 39 H -0.00 0.18 0.11 -0.55 8.37 8.11 1balA53 LEU 39 HA -0.01 0.11 0.78 -0.75 4.35 4.48 1balA53 LEU 39 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 1balA53 LEU 39 HB3 -0.00 -0.00 0.12 -0.04 1.64 1.71 1balA53 LEU 39 HG -0.01 0.03 -0.08 -0.04 1.64 1.54 1balA53 LEU 39 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 1balA53 LEU 39 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1balA53 THR 40 H -0.00 0.20 0.18 -0.55 8.28 8.10 1balA53 THR 40 HA 0.00 0.21 0.82 -0.75 4.39 4.67 1balA53 THR 40 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1balA53 THR 40 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.08 1balA53 ARG 41 H 0.00 0.23 0.18 -0.55 8.46 8.32 1balA53 ARG 41 HA 0.01 0.10 0.47 -0.75 4.34 4.17 1balA53 ARG 41 HB2 0.01 0.02 0.16 -0.04 1.90 2.05 1balA53 ARG 41 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1balA53 ARG 41 HG2 0.02 -0.07 0.16 -0.04 1.67 1.73 1balA53 ARG 41 HG3 0.02 0.05 0.07 -0.04 1.67 1.77 1balA53 ARG 41 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1balA53 ARG 41 HD3 0.01 0.02 -0.07 -0.04 3.22 3.15 1balA53 GLU 42 H 0.00 0.02 -0.38 -0.55 8.60 7.70 1balA53 GLU 42 HA 0.01 0.14 0.40 -0.75 4.29 4.09 1balA53 GLU 42 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 1balA53 GLU 42 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 1balA53 GLU 42 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 1balA53 GLU 42 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1balA53 ASP 43 H 0.00 0.21 -0.54 -0.55 8.40 7.52 1balA53 ASP 43 HA 0.01 0.23 0.75 -0.75 4.63 4.86 1balA53 ASP 43 HB2 -0.01 0.04 0.19 -0.04 2.71 2.88 1balA53 ASP 43 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1balA53 VAL 44 H 0.00 0.21 0.06 -0.55 8.24 7.96 1balA53 VAL 44 HA 0.00 0.10 0.33 -0.75 4.13 3.81 1balA53 VAL 44 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 1balA53 VAL 44 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 1balA53 VAL 44 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 1balA53 GLU 45 H 0.02 0.32 -0.39 -0.55 8.60 8.00 1balA53 GLU 45 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1balA53 GLU 45 HB2 0.01 0.12 0.11 -0.04 2.09 2.29 1balA53 GLU 45 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1balA53 GLU 45 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1balA53 GLU 45 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.18 1balA53 LYS 46 H 0.03 0.25 -0.42 -0.55 8.42 7.73 1balA53 LYS 46 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 1balA53 LYS 46 HB2 0.03 0.15 0.15 -0.04 1.87 2.16 1balA53 LYS 46 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 1balA53 LYS 46 HG2 0.01 -0.02 0.07 -0.04 1.46 1.48 1balA53 LYS 46 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1balA53 LYS 46 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 1balA53 LYS 46 HD3 0.01 0.14 0.14 -0.04 1.68 1.93 1balA53 LYS 46 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1balA53 LYS 46 HE3 0.02 0.02 0.06 -0.04 2.99 3.05 1balA53 HIS 47 H 0.09 0.26 -1.08 -0.55 8.41 7.14 1balA53 HIS 47 HA -0.01 0.16 0.73 -0.75 4.63 4.75 1balA53 HIS 47 HB2 -0.01 -0.06 0.05 -0.04 3.26 3.20 1balA53 HIS 47 HB3 -0.02 -0.00 0.06 -0.04 3.20 3.19 1balA53 HIS 47 HD2 -0.01 -0.03 -0.09 -0.04 6.97 6.79 1balA53 HIS 47 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1balA53 LEU 48 H 0.03 0.25 0.13 -0.55 8.37 8.24 1balA53 LEU 48 HA -0.08 0.09 0.47 -0.75 4.35 4.07 1balA53 LEU 48 HB2 -0.04 0.00 0.11 -0.04 1.64 1.67 1balA53 LEU 48 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 1balA53 LEU 48 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 1balA53 LEU 48 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 1balA53 LEU 48 HD23 -0.22 0.00 -0.00 -0.04 0.89 0.63 1balA53 ALA 49 H -0.02 0.20 -0.35 -0.55 8.40 7.69 1balA53 ALA 49 HA -0.03 0.04 0.43 -0.75 4.34 4.03 1balA53 ALA 49 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 1balA53 LYS 50 H -0.02 0.10 0.12 -0.55 8.42 8.07 1balA53 LYS 50 HA -0.04 0.14 0.34 -0.75 4.32 4.01 1balA53 LYS 50 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1balA53 LYS 50 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 1balA53 LYS 50 HG2 -0.03 0.06 0.05 -0.04 1.46 1.50 1balA53 LYS 50 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 1balA53 LYS 50 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1balA53 LYS 50 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1balA53 LYS 50 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1balA53 LYS 50 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1balA53 ALA 51 H -0.02 -0.11 -1.08 -0.55 8.40 6.64 1balA53 ALA 51 HA -0.01 -0.01 0.09 -0.75 4.34 3.65 1balA53 ALA 51 HB3 -0.01 0.05 0.01 -0.04 1.41 1.43