============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 18 0.900 6.888 28.764 5.096 -99.200 -91.000 TYR 19 0.840 11.382 26.890 4.242 -99.200 -91.000 HIS 22 0.900 4.907 19.637 3.342 -99.200 -91.000 PHE 42 1.000 7.693 29.986 -15.066 -99.200 -91.000 HIS 43 0.900 -0.361 27.160 -15.033 -99.200 -91.000 TYR 45 0.840 -0.573 22.120 -12.919 -99.200 -91.000 PHE 57 1.000 -6.940 15.449 -3.749 -99.200 -91.000 HIS 60 0.900 -3.061 20.996 -4.096 -99.200 -91.000 PHE 66 1.000 -2.007 17.448 -13.981 -99.200 -91.000 PHE 73 1.000 12.416 25.512 -7.994 -99.200 -91.000 PHE 80 1.000 10.087 30.869 -10.291 -99.200 -91.000 TYR 83 0.840 7.341 35.644 -15.940 -99.200 -91.000 HIS 92 0.900 -3.696 38.222 -0.189 -99.200 -91.000 PHE 96 1.000 2.688 28.691 1.602 -99.200 -91.000 PHE 100 1.000 6.504 25.400 0.500 -99.200 -91.000 TYR 103 0.840 12.976 23.157 1.351 -99.200 -91.000 PHE 105 1.000 14.882 30.037 -7.072 -99.200 -91.000 PHE 118 1.000 16.650 36.496 -7.551 -99.200 -91.000 PHE 132 1.000 -9.900 47.474 2.212 -99.200 -91.000 TYR 146 0.840 -10.573 46.566 -3.789 -99.200 -91.000 HIS 156 0.900 -7.898 28.195 -2.487 -99.200 -91.000 TYR 169 0.840 -0.778 45.103 -5.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j53A1 ARG 7 HA -0.02 -0.05 0.32 -0.75 4.34 3.84 1j53A1 ARG 7 HB2 -0.06 0.03 0.00 -0.04 1.90 1.83 1j53A1 ARG 7 HB3 -0.08 -0.01 -0.10 -0.04 1.80 1.57 1j53A1 ARG 7 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.55 1j53A1 ARG 7 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1j53A1 ARG 7 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 1j53A1 ARG 7 HD3 -0.07 0.09 -0.04 -0.04 3.22 3.16 1j53A1 GLN 8 H -0.01 0.55 0.36 -0.55 8.47 8.82 1j53A1 GLN 8 HA -0.02 0.18 1.03 -0.75 4.36 4.80 1j53A1 GLN 8 HB2 0.02 0.05 0.21 -0.04 2.15 2.39 1j53A1 GLN 8 HB3 0.02 -0.07 -0.00 -0.04 2.02 1.93 1j53A1 GLN 8 HG2 0.02 0.04 0.06 -0.04 2.40 2.48 1j53A1 GLN 8 HG3 0.02 0.03 -0.09 -0.04 2.39 2.31 1j53A1 GLN 8 HE21 0.19 0.01 -0.06 -0.04 6.97 7.07 1j53A1 GLN 8 HE22 0.10 0.00 -0.05 -0.04 7.69 7.70 1j53A1 ILE 9 H -0.03 0.64 0.20 -0.55 8.25 8.50 1j53A1 ILE 9 HA 0.01 0.28 1.02 -0.75 4.18 4.73 1j53A1 ILE 9 HB -0.03 -0.06 0.03 -0.04 1.89 1.79 1j53A1 ILE 9 HG12 -0.14 -0.02 -0.36 -0.04 1.49 0.92 1j53A1 ILE 9 HG13 -0.30 0.10 -0.15 -0.04 1.21 0.82 1j53A1 ILE 9 HG23 0.13 -0.03 -0.31 -0.04 0.93 0.68 1j53A1 ILE 9 HD13 -0.29 0.04 -0.17 -0.04 0.88 0.43 1j53A1 VAL 10 H 0.05 0.64 0.27 -0.55 8.24 8.65 1j53A1 VAL 10 HA -0.01 0.14 0.88 -0.75 4.13 4.38 1j53A1 VAL 10 HB 0.03 -0.04 0.22 -0.04 2.12 2.29 1j53A1 VAL 10 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1j53A1 VAL 10 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1j53A1 LEU 11 H 0.04 0.49 0.37 -0.55 8.37 8.73 1j53A1 LEU 11 HA 0.11 0.32 1.26 -0.75 4.35 5.28 1j53A1 LEU 11 HB2 0.17 0.02 -0.20 -0.04 1.64 1.59 1j53A1 LEU 11 HB3 0.12 -0.06 -0.01 -0.04 1.64 1.66 1j53A1 LEU 11 HG 0.21 0.09 -0.00 -0.04 1.64 1.90 1j53A1 LEU 11 HD13 0.39 -0.00 -0.15 -0.04 0.93 1.13 1j53A1 LEU 11 HD23 0.18 -0.04 -0.39 -0.04 0.89 0.60 1j53A1 ASP 12 H 0.10 0.72 0.45 -0.55 8.40 9.11 1j53A1 ASP 12 HA 0.11 0.05 0.69 -0.75 4.63 4.73 1j53A1 ASP 12 HB2 0.04 0.03 -0.19 -0.04 2.71 2.55 1j53A1 ASP 12 HB3 0.03 0.13 0.09 -0.04 2.70 2.91 1j53A1 THR 13 H 0.13 0.26 0.23 -0.55 8.28 8.35 1j53A1 THR 13 HA 0.03 0.25 0.97 -0.75 4.39 4.88 1j53A1 THR 13 HB -0.02 0.11 0.18 -0.04 4.32 4.55 1j53A1 THR 13 HG23 0.09 -0.02 -0.18 -0.04 1.22 1.07 1j53A1 GLU 14 H -0.02 0.48 0.39 -0.55 8.60 8.90 1j53A1 GLU 14 HA 0.09 0.18 0.84 -0.75 4.29 4.65 1j53A1 GLU 14 HB2 -0.09 -0.03 0.06 -0.04 2.09 1.98 1j53A1 GLU 14 HB3 -0.10 0.10 0.07 -0.04 1.99 2.02 1j53A1 GLU 14 HG2 0.02 -0.17 -0.20 -0.04 2.34 1.95 1j53A1 GLU 14 HG3 0.03 0.08 -0.07 -0.04 2.34 2.35 1j53A1 THR 15 H 0.10 0.21 0.19 -0.55 8.28 8.23 1j53A1 THR 15 HA -0.10 0.15 1.15 -0.75 4.39 4.83 1j53A1 THR 15 HB -0.39 0.06 0.19 -0.04 4.32 4.14 1j53A1 THR 15 HG23 -0.95 -0.01 -0.28 -0.04 1.22 -0.06 1j53A1 THR 16 H 0.10 0.43 0.31 -0.55 8.28 8.57 1j53A1 THR 16 HA 0.22 0.07 0.59 -0.75 4.39 4.51 1j53A1 THR 16 HB 0.27 0.12 0.20 -0.04 4.32 4.88 1j53A1 THR 16 HG23 0.14 0.04 -0.10 -0.04 1.22 1.26 1j53A1 GLY 17 H 0.04 0.14 -0.19 -0.55 8.43 7.87 1j53A1 GLY 17 HA2 0.01 0.00 0.24 -0.51 4.01 3.74 1j53A1 GLY 17 HA3 -0.13 0.13 0.74 -0.51 4.01 4.24 1j53A1 MET 18 H -0.21 0.29 0.19 -0.55 8.47 8.20 1j53A1 MET 18 HA -0.03 0.27 0.57 -0.75 4.52 4.58 1j53A1 MET 18 HB2 0.32 0.06 0.07 -0.04 2.15 2.55 1j53A1 MET 18 HB3 0.48 0.05 -0.15 -0.04 2.03 2.36 1j53A1 MET 18 HG2 0.07 -0.15 -0.15 -0.04 2.63 2.35 1j53A1 MET 18 HG3 0.09 0.04 -0.30 -0.04 2.56 2.35 1j53A1 MET 18 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1j53A1 ASN 19 H 0.09 0.52 0.28 -0.55 8.53 8.89 1j53A1 ASN 19 HA 0.09 0.09 0.87 -0.75 4.76 5.05 1j53A1 ASN 19 HB2 -0.03 0.06 -0.12 -0.04 2.88 2.75 1j53A1 ASN 19 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1j53A1 ASN 19 HD21 -0.00 0.63 -0.10 -0.04 7.03 7.51 1j53A1 ASN 19 HD22 -0.16 0.22 -0.08 -0.04 7.74 7.68 1j53A1 GLN 20 H 0.04 0.14 0.15 -0.55 8.47 8.25 1j53A1 GLN 20 HA 0.03 0.13 0.58 -0.75 4.36 4.35 1j53A1 GLN 20 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 1j53A1 GLN 20 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 1j53A1 GLN 20 HG2 0.03 0.01 -0.07 -0.04 2.40 2.33 1j53A1 GLN 20 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 1j53A1 GLN 20 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1j53A1 GLN 20 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1j53A1 ILE 21 H 0.01 0.10 -0.11 -0.55 8.25 7.69 1j53A1 ILE 21 HA -0.01 0.19 0.86 -0.75 4.18 4.47 1j53A1 ILE 21 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1j53A1 ILE 21 HG12 -0.00 0.05 0.00 -0.04 1.49 1.50 1j53A1 ILE 21 HG13 0.00 -0.06 -0.37 -0.04 1.21 0.74 1j53A1 ILE 21 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1j53A1 ILE 21 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 1j53A1 GLY 22 H -0.03 0.10 0.06 -0.55 8.43 8.03 1j53A1 GLY 22 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 1j53A1 GLY 22 HA3 -0.08 0.12 0.47 -0.51 4.01 4.01 1j53A1 ALA 23 H -0.20 0.12 0.12 -0.55 8.40 7.90 1j53A1 ALA 23 HA -0.36 0.03 0.44 -0.75 4.34 3.69 1j53A1 ALA 23 HB3 -0.78 0.01 0.14 -0.04 1.41 0.73 1j53A1 HIS 24 H -0.18 0.13 0.19 -0.55 8.41 8.00 1j53A1 HIS 24 HA -0.15 0.21 0.32 -0.75 4.63 4.25 1j53A1 HIS 24 HB2 0.07 -0.03 0.12 -0.04 3.26 3.39 1j53A1 HIS 24 HB3 -0.03 0.09 0.14 -0.04 3.20 3.36 1j53A1 HIS 24 HD2 -0.15 0.00 -0.16 -0.04 6.97 6.62 1j53A1 HIS 24 HE1 0.11 0.06 0.05 -0.04 7.75 7.93 1j53A1 TYR 25 H -1.79 -0.01 -0.37 -0.55 8.29 5.57 1j53A1 TYR 25 HA -0.84 0.19 0.69 -0.75 4.56 3.84 1j53A1 TYR 25 HB2 -1.31 0.04 -0.06 -0.04 3.06 1.69 1j53A1 TYR 25 HB3 -2.11 -0.02 -0.12 -0.04 2.98 0.69 1j53A1 TYR 25 HD2 -1.57 0.00 -0.25 -0.04 7.15 5.29 1j53A1 TYR 25 HE2 -0.33 0.02 -0.01 -0.04 6.85 6.49 1j53A1 GLU 26 H -0.83 0.18 -0.18 -0.55 8.60 7.22 1j53A1 GLU 26 HA -0.53 -0.01 0.36 -0.75 4.29 3.36 1j53A1 GLU 26 HB2 -0.41 -0.08 0.14 -0.04 2.09 1.70 1j53A1 GLU 26 HB3 -0.21 0.07 0.08 -0.04 1.99 1.89 1j53A1 GLU 26 HG2 -0.10 -0.01 0.00 -0.04 2.34 2.20 1j53A1 GLU 26 HG3 -0.06 0.05 -0.10 -0.04 2.34 2.19 1j53A1 GLY 27 H 0.10 0.13 0.19 -0.55 8.43 8.31 1j53A1 GLY 27 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 1j53A1 GLY 27 HA3 -0.07 0.08 0.50 -0.51 4.01 4.01 1j53A1 HIS 28 H 0.16 0.55 -0.28 -0.55 8.41 8.31 1j53A1 HIS 28 HA 0.18 0.18 0.82 -0.75 4.63 5.05 1j53A1 HIS 28 HB2 0.32 0.13 -0.08 -0.04 3.26 3.60 1j53A1 HIS 28 HB3 0.44 -0.17 0.02 -0.04 3.20 3.44 1j53A1 HIS 28 HD2 0.07 0.13 -0.35 -0.04 6.97 6.77 1j53A1 HIS 28 HE1 0.11 0.01 -0.12 -0.04 7.75 7.69 1j53A1 LYS 29 H 0.33 0.05 0.18 -0.55 8.42 8.43 1j53A1 LYS 29 HA 0.26 0.18 0.83 -0.75 4.32 4.84 1j53A1 LYS 29 HB2 0.11 -0.06 -0.08 -0.04 1.87 1.79 1j53A1 LYS 29 HB3 0.07 0.07 0.02 -0.04 1.79 1.91 1j53A1 LYS 29 HG2 0.15 -0.10 -0.72 -0.04 1.46 0.74 1j53A1 LYS 29 HG3 0.08 0.20 -0.11 -0.04 1.46 1.58 1j53A1 LYS 29 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 1j53A1 LYS 29 HD3 0.05 0.01 -0.09 -0.04 1.68 1.60 1j53A1 LYS 29 HE2 0.03 0.21 0.05 -0.04 2.99 3.24 1j53A1 LYS 29 HE3 0.02 -0.07 0.05 -0.04 2.99 2.95 1j53A1 ILE 30 H 0.02 0.18 0.13 -0.55 8.25 8.03 1j53A1 ILE 30 HA -0.19 0.09 0.70 -0.75 4.18 4.02 1j53A1 ILE 30 HB -0.01 0.01 0.07 -0.04 1.89 1.91 1j53A1 ILE 30 HG12 -0.20 -0.01 -0.07 -0.04 1.49 1.17 1j53A1 ILE 30 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.13 1j53A1 ILE 30 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.71 1j53A1 ILE 30 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.58 1j53A1 ILE 31 H -0.06 0.57 0.40 -0.55 8.25 8.62 1j53A1 ILE 31 HA 0.03 0.32 0.96 -0.75 4.18 4.74 1j53A1 ILE 31 HB 0.07 0.04 0.10 -0.04 1.89 2.05 1j53A1 ILE 31 HG12 -0.07 -0.03 -0.40 -0.04 1.49 0.95 1j53A1 ILE 31 HG13 -0.08 -0.04 -0.29 -0.04 1.21 0.76 1j53A1 ILE 31 HG23 0.05 0.02 -0.24 -0.04 0.93 0.73 1j53A1 ILE 31 HD13 -0.29 -0.00 -0.18 -0.04 0.88 0.36 1j53A1 GLU 32 H -0.05 0.25 0.25 -0.55 8.60 8.50 1j53A1 GLU 32 HA -0.16 0.36 0.79 -0.75 4.29 4.53 1j53A1 GLU 32 HB2 -0.06 0.16 -0.07 -0.04 2.09 2.07 1j53A1 GLU 32 HB3 -0.07 -0.20 0.08 -0.04 1.99 1.76 1j53A1 GLU 32 HG2 -0.15 -0.02 -0.23 -0.04 2.34 1.90 1j53A1 GLU 32 HG3 -0.77 0.19 0.03 -0.04 2.34 1.75 1j53A1 ILE 33 H -0.16 0.73 0.33 -0.55 8.25 8.60 1j53A1 ILE 33 HA -0.01 0.20 1.05 -0.75 4.18 4.66 1j53A1 ILE 33 HB -0.10 -0.04 0.06 -0.04 1.89 1.77 1j53A1 ILE 33 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.26 1j53A1 ILE 33 HG13 -0.10 -0.07 -0.34 -0.04 1.21 0.66 1j53A1 ILE 33 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 1j53A1 ILE 33 HD13 -0.54 0.01 -0.14 -0.04 0.88 0.17 1j53A1 GLY 34 H 0.06 0.70 0.28 -0.55 8.43 8.92 1j53A1 GLY 34 HA2 -0.00 0.30 1.01 -0.51 4.01 4.81 1j53A1 GLY 34 HA3 -0.07 -0.17 -0.01 -0.51 4.01 3.25 1j53A1 ALA 35 H 0.12 0.68 0.35 -0.55 8.40 9.00 1j53A1 ALA 35 HA 0.16 0.32 1.01 -0.75 4.34 5.08 1j53A1 ALA 35 HB3 0.40 -0.01 -0.12 -0.04 1.41 1.65 1j53A1 VAL 36 H 0.13 0.68 0.30 -0.55 8.24 8.79 1j53A1 VAL 36 HA 0.17 0.12 1.05 -0.75 4.13 4.71 1j53A1 VAL 36 HB 0.06 0.00 0.01 -0.04 2.12 2.16 1j53A1 VAL 36 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 1j53A1 VAL 36 HG23 0.05 0.03 -0.07 -0.04 0.95 0.91 1j53A1 GLU 37 H 0.18 0.19 0.12 -0.55 8.60 8.54 1j53A1 GLU 37 HA 0.04 0.29 0.90 -0.75 4.29 4.76 1j53A1 GLU 37 HB2 0.17 0.13 0.14 -0.04 2.09 2.49 1j53A1 GLU 37 HB3 0.12 -0.16 0.21 -0.04 1.99 2.11 1j53A1 GLU 37 HG2 0.02 -0.08 -0.24 -0.04 2.34 2.00 1j53A1 GLU 37 HG3 -0.04 0.08 0.00 -0.04 2.34 2.34 1j53A1 VAL 38 H 0.01 0.77 0.43 -0.55 8.24 8.90 1j53A1 VAL 38 HA 0.03 0.25 0.92 -0.75 4.13 4.57 1j53A1 VAL 38 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 1j53A1 VAL 38 HG13 0.04 -0.03 -0.33 -0.04 0.97 0.61 1j53A1 VAL 38 HG23 0.04 0.00 -0.27 -0.04 0.95 0.68 1j53A1 VAL 39 H 0.02 0.76 0.25 -0.55 8.24 8.71 1j53A1 VAL 39 HA 0.01 0.16 0.99 -0.75 4.13 4.53 1j53A1 VAL 39 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1j53A1 VAL 39 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1j53A1 VAL 39 HG23 0.00 -0.00 -0.14 -0.04 0.95 0.77 1j53A1 ASN 40 H 0.01 0.21 0.13 -0.55 8.53 8.32 1j53A1 ASN 40 HA 0.01 0.05 0.33 -0.75 4.76 4.40 1j53A1 ASN 40 HB2 0.01 0.16 -0.02 -0.04 2.88 2.99 1j53A1 ASN 40 HB3 0.01 0.02 0.19 -0.04 2.79 2.96 1j53A1 ASN 40 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 1j53A1 ASN 40 HD22 0.01 0.04 -0.10 -0.04 7.74 7.64 1j53A1 ARG 41 H 0.02 0.04 -0.24 -0.55 8.46 7.72 1j53A1 ARG 41 HA 0.02 -0.03 0.15 -0.75 4.34 3.72 1j53A1 ARG 41 HB2 0.00 0.20 -0.10 -0.04 1.90 1.95 1j53A1 ARG 41 HB3 -0.00 0.01 0.16 -0.04 1.80 1.93 1j53A1 ARG 41 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 1j53A1 ARG 41 HG3 0.00 -0.10 -0.22 -0.04 1.67 1.32 1j53A1 ARG 41 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 1j53A1 ARG 41 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1j53A1 ARG 42 H 0.02 0.22 -0.51 -0.55 8.46 7.63 1j53A1 ARG 42 HA 0.01 0.13 0.88 -0.75 4.34 4.62 1j53A1 LEU 43 H 0.02 0.16 0.12 -0.55 8.37 8.12 1j53A1 LEU 43 HA 0.03 0.19 0.66 -0.75 4.35 4.48 1j53A1 LEU 43 HB2 0.02 0.02 0.14 -0.04 1.64 1.78 1j53A1 LEU 43 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1j53A1 LEU 43 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 1j53A1 LEU 43 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1j53A1 LEU 43 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1j53A1 THR 44 H 0.04 0.49 0.32 -0.55 8.28 8.59 1j53A1 THR 44 HA 0.03 0.20 0.63 -0.75 4.39 4.50 1j53A1 THR 44 HB 0.04 0.03 0.09 -0.04 4.32 4.44 1j53A1 THR 44 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 1j53A1 GLY 45 H 0.05 0.09 -0.01 -0.55 8.43 8.02 1j53A1 GLY 45 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 1j53A1 GLY 45 HA3 0.04 0.22 0.64 -0.51 4.01 4.40 1j53A1 ASN 46 H 0.08 0.06 -0.35 -0.55 8.53 7.78 1j53A1 ASN 46 HA 0.07 0.14 0.73 -0.75 4.76 4.96 1j53A1 ASN 46 HB2 0.08 0.04 0.01 -0.04 2.88 2.97 1j53A1 ASN 46 HB3 0.14 -0.04 0.17 -0.04 2.79 3.01 1j53A1 ASN 46 HD21 0.08 -0.00 -0.00 -0.04 7.03 7.06 1j53A1 ASN 46 HD22 0.07 -0.01 0.01 -0.04 7.74 7.77 1j53A1 ASN 47 H 0.05 0.23 0.13 -0.55 8.53 8.40 1j53A1 ASN 47 HA 0.18 0.15 0.93 -0.75 4.76 5.27 1j53A1 ASN 47 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1j53A1 ASN 47 HB3 0.05 0.14 0.21 -0.04 2.79 3.15 1j53A1 ASN 47 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.92 1j53A1 ASN 47 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1j53A1 PHE 48 H 0.04 0.63 0.34 -0.55 8.34 8.80 1j53A1 PHE 48 HA -0.24 0.16 0.79 -0.75 4.62 4.58 1j53A1 PHE 48 HB2 -1.26 0.10 -0.13 -0.04 3.15 1.82 1j53A1 PHE 48 HB3 -0.22 -0.09 0.07 -0.04 3.06 2.77 1j53A1 PHE 48 HD2 -0.12 -0.00 -0.15 -0.04 7.28 6.97 1j53A1 PHE 48 HE2 -0.22 -0.03 -0.15 -0.04 7.38 6.94 1j53A1 PHE 48 HZ -0.08 0.01 -0.11 -0.04 7.32 7.10 1j53A1 HIS 49 H -0.51 0.27 0.07 -0.55 8.41 7.70 1j53A1 HIS 49 HA -0.31 0.32 0.96 -0.75 4.63 4.84 1j53A1 HIS 49 HB2 -0.14 -0.02 -0.18 -0.04 3.26 2.89 1j53A1 HIS 49 HB3 -0.18 0.03 0.09 -0.04 3.20 3.10 1j53A1 HIS 49 HD2 -0.29 0.28 0.10 -0.04 6.97 7.02 1j53A1 HIS 49 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 1j53A1 VAL 50 H -0.31 0.49 0.32 -0.55 8.24 8.19 1j53A1 VAL 50 HA -0.40 0.21 0.89 -0.75 4.13 4.08 1j53A1 VAL 50 HB -0.22 0.15 -0.02 -0.04 2.12 1.98 1j53A1 VAL 50 HG13 -0.55 -0.01 -0.20 -0.04 0.97 0.17 1j53A1 VAL 50 HG23 -0.27 -0.03 -0.15 -0.04 0.95 0.45 1j53A1 TYR 51 H -0.08 0.26 0.22 -0.55 8.29 8.14 1j53A1 TYR 51 HA -0.06 0.18 0.96 -0.75 4.56 4.88 1j53A1 TYR 51 HB2 -0.15 -0.02 0.14 -0.04 3.06 2.99 1j53A1 TYR 51 HB3 -0.08 0.09 0.04 -0.04 2.98 2.99 1j53A1 TYR 51 HD2 -0.01 0.10 0.03 -0.04 7.15 7.23 1j53A1 TYR 51 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1j53A1 LEU 52 H 0.07 0.60 0.14 -0.55 8.37 8.63 1j53A1 LEU 52 HA -0.01 0.38 0.97 -0.75 4.35 4.94 1j53A1 LEU 52 HB2 0.04 0.07 -0.14 -0.04 1.64 1.57 1j53A1 LEU 52 HB3 0.05 -0.02 -0.13 -0.04 1.64 1.50 1j53A1 LEU 52 HG -0.04 -0.12 -0.68 -0.04 1.64 0.77 1j53A1 LEU 52 HD13 0.11 -0.04 -0.28 -0.04 0.93 0.68 1j53A1 LEU 52 HD23 -0.05 0.05 -0.47 -0.04 0.89 0.38 1j53A1 LYS 53 H 0.00 0.66 0.06 -0.55 8.42 8.59 1j53A1 LYS 53 HA 0.00 0.10 0.64 -0.75 4.32 4.31 1j53A1 LYS 53 HB2 -0.03 0.22 0.03 -0.04 1.87 2.05 1j53A1 LYS 53 HB3 -0.00 -0.09 0.00 -0.04 1.79 1.66 1j53A1 LYS 53 HG2 0.01 -0.18 -0.25 -0.04 1.46 1.00 1j53A1 LYS 53 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.31 1j53A1 LYS 53 HD2 -0.01 -0.10 0.00 -0.04 1.69 1.55 1j53A1 LYS 53 HD3 -0.02 0.27 0.03 -0.04 1.68 1.92 1j53A1 LYS 53 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1j53A1 LYS 53 HE3 0.00 -0.10 -0.05 -0.04 2.99 2.80 1j53A1 PRO 54 HA 0.04 0.11 0.53 -0.51 4.44 4.61 1j53A1 PRO 54 HB2 0.07 -0.00 -0.10 -0.04 2.28 2.21 1j53A1 PRO 54 HB3 0.06 0.01 -0.11 -0.04 2.02 1.95 1j53A1 PRO 54 HG2 0.05 -0.01 0.14 -0.04 2.03 2.16 1j53A1 PRO 54 HG3 0.07 -0.00 0.03 -0.04 2.03 2.09 1j53A1 PRO 54 HD2 0.03 0.06 0.24 -0.04 3.68 3.96 1j53A1 PRO 54 HD3 0.04 0.40 0.32 -0.04 3.65 4.38 1j53A1 ASP 55 H 0.02 0.13 -0.07 -0.55 8.40 7.94 1j53A1 ASP 55 HA 0.01 -0.00 0.26 -0.75 4.63 4.15 1j53A1 ASP 55 HB2 0.02 0.29 -0.01 -0.04 2.71 2.97 1j53A1 ASP 55 HB3 0.01 -0.04 0.20 -0.04 2.70 2.83 1j53A1 ARG 56 H 0.04 0.24 -0.15 -0.55 8.46 8.04 1j53A1 ARG 56 HA 0.02 0.07 0.40 -0.75 4.34 4.07 1j53A1 ARG 56 HB2 0.02 -0.04 0.11 -0.04 1.90 1.96 1j53A1 ARG 56 HB3 0.03 0.18 -0.14 -0.04 1.80 1.83 1j53A1 ARG 56 HG2 0.07 0.05 -0.26 -0.04 1.67 1.49 1j53A1 ARG 56 HG3 0.08 -0.06 -0.39 -0.04 1.67 1.26 1j53A1 ARG 56 HD2 0.01 0.15 0.01 -0.04 3.22 3.34 1j53A1 ARG 56 HD3 0.10 -0.22 -0.03 -0.04 3.22 3.03 1j53A1 LEU 57 H 0.03 0.14 0.11 -0.55 8.37 8.10 1j53A1 LEU 57 HA 0.04 0.08 0.66 -0.75 4.35 4.38 1j53A1 LEU 57 HB2 0.03 0.01 0.03 -0.04 1.64 1.68 1j53A1 LEU 57 HB3 0.02 0.06 0.05 -0.04 1.64 1.73 1j53A1 LEU 57 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 1j53A1 LEU 57 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1j53A1 LEU 57 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 1j53A1 VAL 58 H 0.07 0.07 0.19 -0.55 8.24 8.02 1j53A1 VAL 58 HA 0.17 0.09 0.74 -0.75 4.13 4.38 1j53A1 VAL 58 HB 0.15 -0.08 0.16 -0.04 2.12 2.31 1j53A1 VAL 58 HG13 0.35 0.04 -0.09 -0.04 0.97 1.24 1j53A1 VAL 58 HG23 0.19 0.03 -0.01 -0.04 0.95 1.11 1j53A1 ASP 59 H 0.18 0.69 0.39 -0.55 8.40 9.12 1j53A1 ASP 59 HA 0.09 0.14 0.52 -0.75 4.63 4.62 1j53A1 ASP 59 HB2 0.16 0.14 0.37 -0.04 2.71 3.33 1j53A1 ASP 59 HB3 0.10 -0.16 0.12 -0.04 2.70 2.72 1j53A1 PRO 60 HA 0.10 0.08 0.41 -0.51 4.44 4.52 1j53A1 PRO 60 HB2 0.04 -0.01 0.11 -0.04 2.28 2.38 1j53A1 PRO 60 HB3 0.04 0.07 0.09 -0.04 2.02 2.19 1j53A1 PRO 60 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 1j53A1 PRO 60 HG3 0.01 0.08 0.14 -0.04 2.03 2.21 1j53A1 PRO 60 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1j53A1 PRO 60 HD3 0.04 0.21 0.28 -0.04 3.65 4.15 1j53A1 GLU 61 H 0.05 0.13 -0.16 -0.55 8.60 8.07 1j53A1 GLU 61 HA 0.00 0.11 0.40 -0.75 4.29 4.05 1j53A1 GLU 61 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1j53A1 GLU 61 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1j53A1 GLU 61 HG2 -0.03 -0.00 -0.20 -0.04 2.34 2.07 1j53A1 GLU 61 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1j53A1 ALA 62 H 0.03 0.17 -0.21 -0.55 8.40 7.84 1j53A1 ALA 62 HA -0.10 0.02 0.42 -0.75 4.34 3.93 1j53A1 ALA 62 HB3 0.11 0.05 -0.03 -0.04 1.41 1.50 1j53A1 PHE 63 H 0.10 0.58 -0.14 -0.55 8.34 8.32 1j53A1 PHE 63 HA -0.31 -0.07 0.38 -0.75 4.62 3.86 1j53A1 PHE 63 HB2 0.01 0.02 -0.03 -0.04 3.15 3.11 1j53A1 PHE 63 HB3 -0.04 0.14 0.07 -0.04 3.06 3.18 1j53A1 PHE 63 HD2 0.03 0.11 -0.21 -0.04 7.28 7.17 1j53A1 PHE 63 HE2 0.01 0.02 -0.28 -0.04 7.38 7.09 1j53A1 PHE 63 HZ -0.00 0.03 -0.06 -0.04 7.32 7.25 1j53A1 GLY 64 H -0.04 0.45 -0.34 -0.55 8.43 7.95 1j53A1 GLY 64 HA2 -0.20 0.02 0.37 -0.51 4.01 3.69 1j53A1 GLY 64 HA3 -0.10 0.03 0.31 -0.51 4.01 3.74 1j53A1 VAL 65 H -0.32 0.32 -0.47 -0.55 8.24 7.22 1j53A1 VAL 65 HA -0.31 0.16 0.78 -0.75 4.13 4.00 1j53A1 VAL 65 HB -0.25 0.09 0.24 -0.04 2.12 2.16 1j53A1 VAL 65 HG13 -0.32 -0.03 -0.08 -0.04 0.97 0.50 1j53A1 VAL 65 HG23 -0.17 0.04 0.02 -0.04 0.95 0.80 1j53A1 HIS 66 H -0.65 0.37 0.19 -0.55 8.41 7.77 1j53A1 HIS 66 HA -0.07 0.24 1.00 -0.75 4.63 5.04 1j53A1 HIS 66 HB2 0.04 -0.00 0.11 -0.04 3.26 3.36 1j53A1 HIS 66 HB3 0.02 -0.08 0.01 -0.04 3.20 3.11 1j53A1 HIS 66 HD2 0.03 -0.12 0.07 -0.04 6.97 6.90 1j53A1 HIS 66 HE1 0.17 0.06 -0.09 -0.04 7.75 7.85 1j53A1 GLY 67 H -0.48 0.46 0.11 -0.55 8.43 7.97 1j53A1 GLY 67 HA2 -1.25 0.09 0.31 -0.51 4.01 2.64 1j53A1 GLY 67 HA3 -0.34 0.06 0.34 -0.51 4.01 3.56 1j53A1 ILE 68 H 0.75 0.02 -0.33 -0.55 8.25 8.14 1j53A1 ILE 68 HA 0.07 0.12 0.64 -0.75 4.18 4.25 1j53A1 ILE 68 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1j53A1 ILE 68 HG12 0.08 0.05 -0.06 -0.04 1.49 1.51 1j53A1 ILE 68 HG13 0.10 0.09 -0.18 -0.04 1.21 1.17 1j53A1 ILE 68 HG23 0.16 0.02 -0.16 -0.04 0.93 0.91 1j53A1 ILE 68 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1j53A1 ALA 69 H 0.16 0.19 0.17 -0.55 8.40 8.37 1j53A1 ALA 69 HA 0.16 0.12 0.51 -0.75 4.34 4.37 1j53A1 ALA 69 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1j53A1 ASP 70 H 0.01 0.18 0.20 -0.55 8.40 8.24 1j53A1 ASP 70 HA 0.07 0.13 0.40 -0.75 4.63 4.48 1j53A1 ASP 70 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 1j53A1 ASP 70 HB3 0.02 0.07 0.05 -0.04 2.70 2.79 1j53A1 GLU 71 H 0.03 0.07 -0.14 -0.55 8.60 8.02 1j53A1 GLU 71 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1j53A1 PHE 72 H 0.18 0.16 -0.37 -0.55 8.34 7.76 1j53A1 PHE 72 HA -0.06 0.07 0.40 -0.75 4.62 4.28 1j53A1 PHE 72 HB2 -0.05 -0.07 0.10 -0.04 3.15 3.08 1j53A1 PHE 72 HB3 -0.06 0.17 0.06 -0.04 3.06 3.18 1j53A1 PHE 72 HD2 -0.20 0.01 -0.04 -0.04 7.28 7.00 1j53A1 PHE 72 HE2 -1.04 -0.01 -0.01 -0.04 7.38 6.29 1j53A1 PHE 72 HZ -0.45 -0.00 -0.00 -0.04 7.32 6.82 1j53A1 LEU 73 H 0.03 0.38 -0.34 -0.55 8.37 7.89 1j53A1 LEU 73 HA -0.23 0.13 0.62 -0.75 4.35 4.12 1j53A1 LEU 73 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1j53A1 LEU 73 HB3 -0.00 0.09 0.09 -0.04 1.64 1.78 1j53A1 LEU 73 HG 0.13 0.07 -0.07 -0.04 1.64 1.73 1j53A1 LEU 73 HD13 0.09 0.00 0.00 -0.04 0.93 0.98 1j53A1 LEU 73 HD23 0.11 0.03 -0.09 -0.04 0.89 0.90 1j53A1 LEU 74 H -0.06 0.32 -0.22 -0.55 8.37 7.87 1j53A1 LEU 74 HA -0.03 0.02 0.36 -0.75 4.35 3.94 1j53A1 LEU 74 HB2 -0.04 0.14 0.13 -0.04 1.64 1.83 1j53A1 LEU 74 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.58 1j53A1 LEU 74 HG -0.01 0.07 0.06 -0.04 1.64 1.72 1j53A1 LEU 74 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 1j53A1 LEU 74 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1j53A1 ASP 75 H -0.14 0.14 -0.34 -0.55 8.40 7.51 1j53A1 ASP 75 HA -0.06 0.21 0.86 -0.75 4.63 4.88 1j53A1 ASP 75 HB2 -0.08 -0.01 0.14 -0.04 2.71 2.72 1j53A1 ASP 75 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.53 1j53A1 LYS 76 H -0.12 0.35 -0.36 -0.55 8.42 7.74 1j53A1 LYS 76 HA -0.11 0.10 0.60 -0.75 4.32 4.16 1j53A1 LYS 76 HB2 -0.08 0.04 -0.15 -0.04 1.87 1.64 1j53A1 LYS 76 HB3 -0.07 0.25 -0.03 -0.04 1.79 1.91 1j53A1 LYS 76 HG2 -0.33 -0.04 -0.00 -0.04 1.46 1.05 1j53A1 LYS 76 HG3 -0.22 -0.08 -0.13 -0.04 1.46 0.98 1j53A1 LYS 76 HD2 -0.13 -0.00 0.04 -0.04 1.69 1.56 1j53A1 LYS 76 HD3 -0.22 0.02 -0.11 -0.04 1.68 1.34 1j53A1 LYS 76 HE2 -0.81 -0.08 -0.01 -0.04 2.99 2.05 1j53A1 LYS 76 HE3 -0.37 -0.05 0.00 -0.04 2.99 2.53 1j53A1 PRO 77 HA -0.03 0.07 0.51 -0.51 4.44 4.47 1j53A1 PRO 77 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.17 1j53A1 PRO 77 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.03 1j53A1 PRO 77 HG2 -0.07 0.01 0.10 -0.04 2.03 2.02 1j53A1 PRO 77 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 1j53A1 PRO 77 HD2 -0.07 0.33 0.32 -0.04 3.68 4.22 1j53A1 PRO 77 HD3 -0.08 0.11 0.28 -0.04 3.65 3.92 1j53A1 THR 78 H -0.01 0.07 0.20 -0.55 8.28 8.00 1j53A1 THR 78 HA 0.03 0.29 0.76 -0.75 4.39 4.72 1j53A1 THR 78 HB 0.05 -0.01 0.16 -0.04 4.32 4.49 1j53A1 THR 78 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 1j53A1 PHE 79 H 0.17 0.29 0.12 -0.55 8.34 8.36 1j53A1 PHE 79 HA -0.04 0.07 0.30 -0.75 4.62 4.20 1j53A1 PHE 79 HB2 -0.05 0.06 0.09 -0.04 3.15 3.21 1j53A1 PHE 79 HB3 -0.04 0.04 0.08 -0.04 3.06 3.10 1j53A1 PHE 79 HD2 -0.08 0.04 -0.20 -0.04 7.28 7.00 1j53A1 PHE 79 HE2 -0.20 0.02 -0.18 -0.04 7.38 6.97 1j53A1 PHE 79 HZ -1.11 0.03 -0.08 -0.04 7.32 6.13 1j53A1 ALA 80 H 0.14 0.13 -0.17 -0.55 8.40 7.96 1j53A1 ALA 80 HA 0.10 0.08 0.35 -0.75 4.34 4.11 1j53A1 ALA 80 HB3 0.07 0.04 0.04 -0.04 1.41 1.51 1j53A1 GLU 81 H -0.00 0.16 -0.42 -0.55 8.60 7.79 1j53A1 GLU 81 HA -0.01 0.12 0.50 -0.75 4.29 4.16 1j53A1 GLU 81 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1j53A1 GLU 81 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1j53A1 GLU 81 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1j53A1 GLU 81 HG3 0.01 -0.11 0.05 -0.04 2.34 2.24 1j53A1 VAL 82 H -0.12 0.39 -0.26 -0.55 8.24 7.69 1j53A1 VAL 82 HA 0.01 0.22 0.97 -0.75 4.13 4.58 1j53A1 VAL 82 HB 0.10 -0.05 0.04 -0.04 2.12 2.16 1j53A1 VAL 82 HG13 -0.07 0.05 -0.17 -0.04 0.97 0.74 1j53A1 VAL 82 HG23 -0.25 0.01 -0.19 -0.04 0.95 0.47 1j53A1 ALA 83 H -0.18 0.39 -0.09 -0.55 8.40 7.97 1j53A1 ALA 83 HA -0.09 -0.01 0.29 -0.75 4.34 3.77 1j53A1 ALA 83 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 1j53A1 ASP 84 H 0.02 0.21 -0.20 -0.55 8.40 7.88 1j53A1 ASP 84 HA 0.00 0.10 0.44 -0.75 4.63 4.41 1j53A1 ASP 84 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 1j53A1 ASP 84 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.67 1j53A1 GLU 85 H 0.05 0.17 -0.17 -0.55 8.60 8.11 1j53A1 GLU 85 HA 0.04 0.08 0.38 -0.75 4.29 4.03 1j53A1 GLU 85 HB2 0.08 0.01 0.08 -0.04 2.09 2.22 1j53A1 GLU 85 HB3 0.18 0.07 0.06 -0.04 1.99 2.26 1j53A1 GLU 85 HG2 0.19 -0.01 -0.19 -0.04 2.34 2.29 1j53A1 GLU 85 HG3 0.10 0.01 0.03 -0.04 2.34 2.43 1j53A1 PHE 86 H 0.13 0.52 -0.25 -0.55 8.34 8.19 1j53A1 PHE 86 HA -0.88 -0.00 0.34 -0.75 4.62 3.33 1j53A1 PHE 86 HB2 -0.10 0.03 -0.04 -0.04 3.15 2.99 1j53A1 PHE 86 HB3 -0.06 0.12 0.07 -0.04 3.06 3.16 1j53A1 PHE 86 HD2 -0.36 0.02 -0.07 -0.04 7.28 6.83 1j53A1 PHE 86 HE2 0.10 -0.03 -0.12 -0.04 7.38 7.29 1j53A1 PHE 86 HZ 0.16 -0.05 -0.13 -0.04 7.32 7.26 1j53A1 MET 87 H 0.03 0.60 -0.14 -0.55 8.47 8.42 1j53A1 MET 87 HA -0.24 -0.03 0.40 -0.75 4.52 3.89 1j53A1 MET 87 HB2 -0.13 0.13 0.15 -0.04 2.15 2.26 1j53A1 MET 87 HB3 -0.34 -0.03 -0.00 -0.04 2.03 1.62 1j53A1 MET 87 HG2 -0.26 -0.09 -0.03 -0.04 2.63 2.22 1j53A1 MET 87 HG3 0.12 0.20 0.06 -0.04 2.56 2.90 1j53A1 MET 87 HE3 -0.04 -0.01 -0.13 -0.04 2.10 1.87 1j53A1 ASP 88 H -0.06 0.50 -0.16 -0.55 8.40 8.14 1j53A1 ASP 88 HA -0.08 0.01 0.36 -0.75 4.63 4.17 1j53A1 ASP 88 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 1j53A1 ASP 88 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 1j53A1 TYR 89 H 0.00 0.36 -0.43 -0.55 8.29 7.68 1j53A1 TYR 89 HA -0.05 0.07 0.46 -0.75 4.56 4.28 1j53A1 TYR 89 HB2 -0.16 0.01 0.04 -0.04 3.06 2.91 1j53A1 TYR 89 HB3 -0.30 0.07 0.09 -0.04 2.98 2.80 1j53A1 TYR 89 HD2 -0.01 -0.00 -0.14 -0.04 7.15 6.95 1j53A1 TYR 89 HE2 0.10 -0.04 -0.20 -0.04 6.85 6.68 1j53A1 ILE 90 H -0.14 0.38 -0.06 -0.55 8.25 7.88 1j53A1 ILE 90 HA -0.24 0.14 0.62 -0.75 4.18 3.94 1j53A1 ILE 90 HB -0.08 -0.09 -0.04 -0.04 1.89 1.64 1j53A1 ILE 90 HG12 -0.31 0.21 0.09 -0.04 1.49 1.44 1j53A1 ILE 90 HG13 0.05 0.06 -0.22 -0.04 1.21 1.05 1j53A1 ILE 90 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.67 1j53A1 ILE 90 HD13 -0.30 -0.05 -0.14 -0.04 0.88 0.35 1j53A1 ARG 91 H -0.09 0.52 -0.12 -0.55 8.46 8.22 1j53A1 ARG 91 HA 0.16 -0.08 0.30 -0.75 4.34 3.97 1j53A1 ARG 91 HB2 -0.16 0.09 0.10 -0.04 1.90 1.88 1j53A1 ARG 91 HB3 -0.08 0.04 0.05 -0.04 1.80 1.77 1j53A1 ARG 91 HG2 -0.02 0.09 -0.18 -0.04 1.67 1.52 1j53A1 ARG 91 HG3 -0.12 -0.07 0.05 -0.04 1.67 1.49 1j53A1 ARG 91 HD2 -0.08 0.01 -0.06 -0.04 3.22 3.06 1j53A1 ARG 91 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 1j53A1 GLY 92 H 0.12 0.56 0.36 -0.55 8.43 8.92 1j53A1 GLY 92 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 1j53A1 GLY 92 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.94 1j53A1 ALA 93 H -0.03 0.47 -0.32 -0.55 8.40 7.97 1j53A1 ALA 93 HA -0.04 0.27 0.74 -0.75 4.34 4.55 1j53A1 ALA 93 HB3 -0.09 -0.01 -0.10 -0.04 1.41 1.16 1j53A1 GLU 94 H -0.03 0.60 0.37 -0.55 8.60 8.99 1j53A1 GLU 94 HA -0.03 0.09 0.89 -0.75 4.29 4.48 1j53A1 GLU 94 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1j53A1 GLU 94 HB3 -0.01 0.04 0.26 -0.04 1.99 2.24 1j53A1 GLU 94 HG2 -0.03 -0.06 -0.48 -0.04 2.34 1.72 1j53A1 GLU 94 HG3 -0.02 -0.04 -0.18 -0.04 2.34 2.06 1j53A1 LEU 95 H -0.04 0.83 0.32 -0.55 8.37 8.93 1j53A1 LEU 95 HA -0.02 0.29 0.79 -0.75 4.35 4.65 1j53A1 LEU 95 HB2 -0.02 -0.07 0.17 -0.04 1.64 1.68 1j53A1 LEU 95 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 1j53A1 LEU 95 HG -0.04 0.15 -0.08 -0.04 1.64 1.62 1j53A1 LEU 95 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1j53A1 LEU 95 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1j53A1 VAL 96 H -0.04 0.66 0.37 -0.55 8.24 8.68 1j53A1 VAL 96 HA -0.16 0.22 1.02 -0.75 4.13 4.46 1j53A1 VAL 96 HB -0.19 -0.04 0.13 -0.04 2.12 1.98 1j53A1 VAL 96 HG13 -0.75 -0.02 -0.12 -0.04 0.97 0.04 1j53A1 VAL 96 HG23 -0.24 0.05 -0.18 -0.04 0.95 0.53 1j53A1 ILE 97 H -0.04 0.57 0.38 -0.55 8.25 8.60 1j53A1 ILE 97 HA 0.04 0.34 1.01 -0.75 4.18 4.82 1j53A1 ILE 97 HB 0.05 -0.16 0.02 -0.04 1.89 1.76 1j53A1 ILE 97 HG12 0.08 0.19 -0.13 -0.04 1.49 1.59 1j53A1 ILE 97 HG13 0.03 -0.09 -0.63 -0.04 1.21 0.48 1j53A1 ILE 97 HG23 0.13 0.04 -0.22 -0.04 0.93 0.83 1j53A1 ILE 97 HD13 0.09 -0.01 -0.14 -0.04 0.88 0.77 1j53A1 HIS 98 H 0.15 0.34 0.14 -0.55 8.41 8.49 1j53A1 HIS 98 HA 0.01 -0.14 0.65 -0.75 4.63 4.40 1j53A1 HIS 98 HB2 0.00 0.08 0.14 -0.04 3.26 3.45 1j53A1 HIS 98 HB3 0.00 0.04 0.19 -0.04 3.20 3.39 1j53A1 HIS 98 HD2 -0.01 -0.08 0.02 -0.04 6.97 6.86 1j53A1 HIS 98 HE1 0.08 0.17 -0.17 -0.04 7.75 7.79 1j53A1 ASN 99 H -0.10 -0.06 0.29 -0.55 8.53 8.11 1j53A1 ASN 99 HA -0.04 0.03 0.36 -0.75 4.76 4.36 1j53A1 ASN 99 HB2 -0.09 0.02 -0.08 -0.04 2.88 2.69 1j53A1 ASN 99 HB3 0.01 0.29 0.55 -0.04 2.79 3.60 1j53A1 ASN 99 HD21 -0.05 0.05 0.03 -0.04 7.03 7.03 1j53A1 ASN 99 HD22 -0.13 0.06 0.07 -0.04 7.74 7.71 1j53A1 ALA 100 H 0.02 0.08 0.11 -0.55 8.40 8.06 1j53A1 ALA 100 HA 0.09 0.06 0.17 -0.75 4.34 3.91 1j53A1 ALA 100 HB3 0.03 0.06 -0.02 -0.04 1.41 1.44 1j53A1 ALA 101 H 0.05 0.09 -0.22 -0.55 8.40 7.78 1j53A1 ALA 101 HA 0.09 0.06 0.31 -0.75 4.34 4.04 1j53A1 ALA 101 HB3 0.05 0.03 0.02 -0.04 1.41 1.48 1j53A1 PHE 102 H 0.20 0.40 -0.33 -0.55 8.34 8.05 1j53A1 PHE 102 HA -0.21 0.06 0.40 -0.75 4.62 4.12 1j53A1 PHE 102 HB2 -0.06 -0.01 0.11 -0.04 3.15 3.15 1j53A1 PHE 102 HB3 0.06 0.12 0.18 -0.04 3.06 3.37 1j53A1 PHE 102 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 1j53A1 PHE 102 HE2 0.17 0.03 -0.09 -0.04 7.38 7.45 1j53A1 PHE 102 HZ 0.07 0.01 -0.09 -0.04 7.32 7.28 1j53A1 ASP 103 H 0.32 0.25 -0.05 -0.55 8.40 8.38 1j53A1 ASP 103 HA 0.10 0.05 0.38 -0.75 4.63 4.41 1j53A1 ASP 103 HB2 0.18 0.05 -0.00 -0.04 2.71 2.89 1j53A1 ASP 103 HB3 0.18 0.01 -0.08 -0.04 2.70 2.77 1j53A1 ILE 104 H 0.13 0.68 -0.10 -0.55 8.25 8.42 1j53A1 ILE 104 HA 0.10 0.04 0.37 -0.75 4.18 3.94 1j53A1 ILE 104 HB 0.07 0.04 -0.03 -0.04 1.89 1.94 1j53A1 ILE 104 HG12 0.08 0.06 -0.02 -0.04 1.49 1.57 1j53A1 ILE 104 HG13 0.03 -0.03 -0.14 -0.04 1.21 1.03 1j53A1 ILE 104 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1j53A1 ILE 104 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 1j53A1 GLY 105 H 0.14 0.47 -0.38 -0.55 8.43 8.12 1j53A1 GLY 105 HA2 -0.10 -0.00 0.40 -0.51 4.01 3.80 1j53A1 GLY 105 HA3 0.11 0.11 0.32 -0.51 4.01 4.04 1j53A1 PHE 106 H 0.09 0.42 -0.19 -0.55 8.34 8.10 1j53A1 PHE 106 HA -0.19 0.03 0.41 -0.75 4.62 4.11 1j53A1 PHE 106 HB2 -0.18 0.08 0.13 -0.04 3.15 3.14 1j53A1 PHE 106 HB3 -0.11 -0.04 -0.10 -0.04 3.06 2.78 1j53A1 PHE 106 HD2 -0.42 0.05 -0.10 -0.04 7.28 6.76 1j53A1 PHE 106 HE2 -0.04 -0.01 -0.21 -0.04 7.38 7.08 1j53A1 PHE 106 HZ 0.03 0.21 0.05 -0.04 7.32 7.56 1j53A1 MET 107 H 0.08 0.62 -0.13 -0.55 8.47 8.48 1j53A1 MET 107 HA -0.13 0.02 0.41 -0.75 4.52 4.06 1j53A1 MET 107 HB2 0.15 0.03 0.16 -0.04 2.15 2.45 1j53A1 MET 107 HB3 0.25 -0.00 -0.06 -0.04 2.03 2.18 1j53A1 MET 107 HG2 0.37 -0.02 -0.06 -0.04 2.63 2.88 1j53A1 MET 107 HG3 0.18 0.06 -0.02 -0.04 2.56 2.74 1j53A1 MET 107 HE3 0.27 0.01 -0.11 -0.04 2.10 2.23 1j53A1 ASP 108 H 0.01 0.68 -0.05 -0.55 8.40 8.49 1j53A1 ASP 108 HA 0.32 0.06 0.42 -0.75 4.63 4.68 1j53A1 ASP 108 HB2 -0.06 0.11 0.12 -0.04 2.71 2.84 1j53A1 ASP 108 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1j53A1 TYR 109 H -0.22 0.42 -0.35 -0.55 8.29 7.59 1j53A1 TYR 109 HA -0.28 0.02 0.42 -0.75 4.56 3.97 1j53A1 TYR 109 HB2 -1.25 0.01 0.09 -0.04 3.06 1.87 1j53A1 TYR 109 HB3 -0.49 0.10 0.19 -0.04 2.98 2.74 1j53A1 TYR 109 HD2 -0.10 -0.01 -0.01 -0.04 7.15 6.99 1j53A1 TYR 109 HE2 0.05 0.21 0.04 -0.04 6.85 7.10 1j53A1 GLU 110 H -0.29 0.61 -0.05 -0.55 8.60 8.32 1j53A1 GLU 110 HA -0.57 0.03 0.41 -0.75 4.29 3.41 1j53A1 GLU 110 HB2 -1.27 0.10 0.14 -0.04 2.09 1.03 1j53A1 GLU 110 HB3 -2.12 -0.08 0.00 -0.04 1.99 -0.25 1j53A1 GLU 110 HG2 -0.23 0.08 0.11 -0.04 2.34 2.27 1j53A1 GLU 110 HG3 -0.50 -0.08 0.03 -0.04 2.34 1.75 1j53A1 PHE 111 H -0.16 0.57 -0.20 -0.55 8.34 7.99 1j53A1 PHE 111 HA 0.24 0.00 0.39 -0.75 4.62 4.50 1j53A1 PHE 111 HB2 0.07 0.05 0.11 -0.04 3.15 3.35 1j53A1 PHE 111 HB3 0.11 -0.01 -0.08 -0.04 3.06 3.04 1j53A1 PHE 111 HD2 0.26 -0.07 -0.15 -0.04 7.28 7.28 1j53A1 PHE 111 HE2 0.23 -0.04 -0.09 -0.04 7.38 7.44 1j53A1 PHE 111 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.18 1j53A1 SER 112 H 0.05 0.55 -0.25 -0.55 8.46 8.26 1j53A1 SER 112 HA 0.06 -0.03 0.44 -0.75 4.49 4.21 1j53A1 SER 112 HB2 0.03 -0.08 0.08 -0.04 3.95 3.94 1j53A1 SER 112 HB3 0.04 0.10 0.15 -0.04 3.93 4.17 1j53A1 LEU 113 H -0.16 0.42 -0.21 -0.55 8.37 7.88 1j53A1 LEU 113 HA -0.07 0.03 0.40 -0.75 4.35 3.96 1j53A1 LEU 113 HB2 -0.19 0.11 0.09 -0.04 1.64 1.60 1j53A1 LEU 113 HB3 -0.13 -0.04 0.10 -0.04 1.64 1.54 1j53A1 LEU 113 HG -0.61 0.29 0.08 -0.04 1.64 1.36 1j53A1 LEU 113 HD13 -0.54 -0.03 -0.00 -0.04 0.93 0.32 1j53A1 LEU 113 HD23 -0.18 -0.03 0.01 -0.04 0.89 0.65 1j53A1 LEU 114 H 0.06 0.34 -0.64 -0.55 8.37 7.58 1j53A1 LEU 114 HA 0.06 0.06 0.47 -0.75 4.35 4.18 1j53A1 LEU 114 HB2 0.15 0.10 0.07 -0.04 1.64 1.92 1j53A1 LEU 114 HB3 0.11 -0.04 0.06 -0.04 1.64 1.73 1j53A1 LEU 114 HG 0.23 0.27 0.09 -0.04 1.64 2.19 1j53A1 LEU 114 HD13 0.39 -0.02 -0.02 -0.04 0.93 1.23 1j53A1 LEU 114 HD23 0.19 -0.04 -0.06 -0.04 0.89 0.94 1j53A1 LYS 115 H 0.03 0.44 -0.27 -0.55 8.42 8.08 1j53A1 LYS 115 HA 0.02 -0.02 0.35 -0.75 4.32 3.92 1j53A1 LYS 115 HB2 0.02 0.19 -0.06 -0.04 1.87 1.99 1j53A1 LYS 115 HB3 0.02 -0.06 0.21 -0.04 1.79 1.91 1j53A1 LYS 115 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1j53A1 LYS 115 HG3 0.01 0.15 -0.21 -0.04 1.46 1.36 1j53A1 LYS 115 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1j53A1 LYS 115 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 1j53A1 LYS 115 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1j53A1 LYS 115 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1j53A1 ARG 116 H 0.04 0.06 -0.09 -0.55 8.46 7.92 1j53A1 ARG 116 HA 0.01 0.27 0.85 -0.75 4.34 4.71 1j53A1 ARG 116 HB2 0.04 -0.06 -0.05 -0.04 1.90 1.79 1j53A1 ARG 116 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 1j53A1 ARG 116 HG2 0.02 0.04 -0.07 -0.04 1.67 1.62 1j53A1 ARG 116 HG3 0.05 0.23 -0.45 -0.04 1.67 1.45 1j53A1 ARG 116 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1j53A1 ARG 116 HD3 0.08 -0.05 -0.05 -0.04 3.22 3.16 1j53A1 ASP 117 H 0.02 0.06 -0.06 -0.55 8.40 7.86 1j53A1 ASP 117 HA 0.01 0.01 0.23 -0.75 4.63 4.13 1j53A1 ASP 117 HB2 -0.01 0.24 -0.09 -0.04 2.71 2.81 1j53A1 ASP 117 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 1j53A1 ILE 118 H 0.02 -0.07 -0.31 -0.55 8.25 7.33 1j53A1 ILE 118 HA -0.08 0.15 0.40 -0.75 4.18 3.89 1j53A1 ILE 118 HB 0.01 -0.07 -0.04 -0.04 1.89 1.75 1j53A1 ILE 118 HG12 -0.12 0.07 -0.07 -0.04 1.49 1.33 1j53A1 ILE 118 HG13 -0.00 -0.10 -0.17 -0.04 1.21 0.89 1j53A1 ILE 118 HG23 -0.41 0.05 -0.15 -0.04 0.93 0.38 1j53A1 ILE 118 HD13 0.08 0.02 -0.03 -0.04 0.88 0.90 1j53A1 PRO 119 HA 0.04 0.03 0.41 -0.51 4.44 4.41 1j53A1 PRO 119 HB2 0.10 0.01 0.02 -0.04 2.28 2.37 1j53A1 PRO 119 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1j53A1 PRO 119 HG2 0.22 0.01 -0.09 -0.04 2.03 2.13 1j53A1 PRO 119 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1j53A1 PRO 119 HD2 -0.12 0.03 0.17 -0.04 3.68 3.71 1j53A1 PRO 119 HD3 -0.04 0.26 0.22 -0.04 3.65 4.06 1j53A1 LYS 120 H 0.03 0.09 0.10 -0.55 8.42 8.09 1j53A1 LYS 120 HA 0.03 0.07 0.42 -0.75 4.32 4.08 1j53A1 LYS 120 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1j53A1 LYS 120 HB3 -0.04 -0.12 -0.02 -0.04 1.79 1.57 1j53A1 LYS 120 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 1j53A1 LYS 120 HG3 0.02 0.06 0.04 -0.04 1.46 1.54 1j53A1 LYS 120 HD2 0.00 0.04 -0.00 -0.04 1.69 1.70 1j53A1 LYS 120 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1j53A1 LYS 120 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1j53A1 LYS 120 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1j53A1 THR 121 H -0.05 0.11 0.13 -0.55 8.28 7.92 1j53A1 THR 121 HA -1.24 0.17 0.31 -0.75 4.39 2.88 1j53A1 THR 121 HB -0.10 -0.08 0.07 -0.04 4.32 4.17 1j53A1 THR 121 HG23 -0.25 0.02 -0.19 -0.04 1.22 0.76 1j53A1 ASN 122 H -0.17 0.03 -0.19 -0.55 8.53 7.66 1j53A1 ASN 122 HA -0.20 0.33 0.42 -0.75 4.76 4.56 1j53A1 ASN 122 HB2 -0.07 0.07 0.17 -0.04 2.88 3.01 1j53A1 ASN 122 HB3 -0.08 -0.09 0.06 -0.04 2.79 2.64 1j53A1 ASN 122 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1j53A1 ASN 122 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 1j53A1 THR 123 H -0.26 0.41 -0.75 -0.55 8.28 7.12 1j53A1 THR 123 HA -0.04 0.16 0.77 -0.75 4.39 4.52 1j53A1 THR 123 HB 0.03 -0.00 0.08 -0.04 4.32 4.38 1j53A1 THR 123 HG23 -0.02 -0.06 -0.06 -0.04 1.22 1.04 1j53A1 PHE 124 H -0.53 0.36 0.03 -0.55 8.34 7.64 1j53A1 PHE 124 HA -0.05 0.23 0.87 -0.75 4.62 4.92 1j53A1 PHE 124 HB2 -0.08 -0.05 0.16 -0.04 3.15 3.14 1j53A1 PHE 124 HB3 -0.07 0.02 -0.09 -0.04 3.06 2.88 1j53A1 PHE 124 HD2 -0.11 -0.06 -0.20 -0.04 7.28 6.87 1j53A1 PHE 124 HE2 -0.21 0.09 -0.23 -0.04 7.38 6.99 1j53A1 PHE 124 HZ -0.38 -0.07 -0.11 -0.04 7.32 6.72 1j53A1 CYS 125 H -0.31 0.25 0.11 -0.55 8.50 8.00 1j53A1 CYS 125 HA -0.04 0.23 0.79 -0.75 4.58 4.80 1j53A1 CYS 125 HB2 -0.32 -0.07 -0.10 -0.04 2.97 2.43 1j53A1 CYS 125 HB3 -0.11 0.07 -0.08 -0.04 2.97 2.81 1j53A1 LYS 126 H -0.05 0.62 0.22 -0.55 8.42 8.66 1j53A1 LYS 126 HA -0.05 0.12 0.70 -0.75 4.32 4.34 1j53A1 LYS 126 HB2 -0.02 0.08 0.02 -0.04 1.87 1.91 1j53A1 LYS 126 HB3 -0.03 -0.03 0.13 -0.04 1.79 1.82 1j53A1 LYS 126 HG2 -0.02 -0.05 -0.21 -0.04 1.46 1.14 1j53A1 LYS 126 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1j53A1 LYS 126 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.66 1j53A1 LYS 126 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 1j53A1 LYS 126 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.79 1j53A1 LYS 126 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1j53A1 VAL 127 H -0.04 0.21 0.15 -0.55 8.24 8.02 1j53A1 VAL 127 HA -0.03 0.25 1.12 -0.75 4.13 4.71 1j53A1 VAL 127 HB -0.03 -0.01 0.10 -0.04 2.12 2.15 1j53A1 VAL 127 HG13 -0.00 -0.04 -0.22 -0.04 0.97 0.67 1j53A1 VAL 127 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.62 1j53A1 THR 128 H -0.04 0.92 0.33 -0.55 8.28 8.95 1j53A1 THR 128 HA -0.01 0.16 0.98 -0.75 4.39 4.77 1j53A1 THR 128 HB -0.09 0.08 0.11 -0.04 4.32 4.37 1j53A1 THR 128 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.93 1j53A1 ASP 129 H 0.00 0.28 0.15 -0.55 8.40 8.28 1j53A1 ASP 129 HA -0.01 0.25 0.98 -0.75 4.63 5.10 1j53A1 ASP 129 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 1j53A1 ASP 129 HB3 0.00 0.11 0.32 -0.04 2.70 3.09 1j53A1 SER 130 H -0.01 0.46 0.16 -0.55 8.46 8.53 1j53A1 SER 130 HA 0.15 0.15 0.35 -0.75 4.49 4.39 1j53A1 SER 130 HB2 0.29 0.11 0.00 -0.04 3.95 4.31 1j53A1 SER 130 HB3 -0.17 0.09 -0.03 -0.04 3.93 3.78 1j53A1 LEU 131 H -0.10 -0.12 -0.17 -0.55 8.37 7.43 1j53A1 LEU 131 HA -0.20 0.27 0.56 -0.75 4.35 4.22 1j53A1 LEU 131 HB2 -0.88 -0.04 0.09 -0.04 1.64 0.76 1j53A1 LEU 131 HB3 -0.22 -0.16 0.15 -0.04 1.64 1.36 1j53A1 LEU 131 HG -0.11 0.05 -0.15 -0.04 1.64 1.39 1j53A1 LEU 131 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 1j53A1 LEU 131 HD23 -0.16 -0.00 -0.04 -0.04 0.89 0.65 1j53A1 ALA 132 H -0.02 0.07 -0.08 -0.55 8.40 7.82 1j53A1 ALA 132 HA 0.01 0.11 0.47 -0.75 4.34 4.17 1j53A1 ALA 132 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1j53A1 VAL 133 H 0.07 0.29 -0.14 -0.55 8.24 7.92 1j53A1 VAL 133 HA 0.06 0.09 0.38 -0.75 4.13 3.91 1j53A1 VAL 133 HB 0.23 0.02 0.10 -0.04 2.12 2.42 1j53A1 VAL 133 HG13 0.11 0.03 -0.15 -0.04 0.97 0.92 1j53A1 VAL 133 HG23 0.15 0.03 -0.04 -0.04 0.95 1.06 1j53A1 ALA 134 H 0.15 0.39 -0.24 -0.55 8.40 8.16 1j53A1 ALA 134 HA 0.25 0.09 0.40 -0.75 4.34 4.33 1j53A1 ALA 134 HB3 0.27 0.01 0.11 -0.04 1.41 1.76 1j53A1 ARG 135 H 0.08 0.45 -0.21 -0.55 8.46 8.23 1j53A1 ARG 135 HA 0.11 0.10 0.28 -0.75 4.34 4.08 1j53A1 ARG 135 HB2 0.03 0.03 0.16 -0.04 1.90 2.08 1j53A1 ARG 135 HB3 0.04 -0.04 -0.01 -0.04 1.80 1.74 1j53A1 ARG 135 HG2 0.05 0.01 0.02 -0.04 1.67 1.70 1j53A1 ARG 135 HG3 0.04 0.08 0.08 -0.04 1.67 1.83 1j53A1 ARG 135 HD2 -0.01 -0.09 -0.10 -0.04 3.22 2.99 1j53A1 ARG 135 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1j53A1 LYS 136 H 0.04 0.37 -0.36 -0.55 8.42 7.91 1j53A1 LYS 136 HA -0.00 0.01 0.44 -0.75 4.32 4.01 1j53A1 LYS 136 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1j53A1 LYS 136 HB3 -0.00 0.12 0.13 -0.04 1.79 1.99 1j53A1 LYS 136 HG2 -0.03 0.05 -0.13 -0.04 1.46 1.31 1j53A1 LYS 136 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1j53A1 LYS 136 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 1j53A1 LYS 136 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1j53A1 LYS 136 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.95 1j53A1 LYS 136 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1j53A1 MET 137 H -0.05 0.34 -0.18 -0.55 8.47 8.04 1j53A1 MET 137 HA -0.23 0.04 0.53 -0.75 4.52 4.10 1j53A1 MET 137 HB2 -0.20 -0.02 0.10 -0.04 2.15 1.99 1j53A1 MET 137 HB3 -0.39 0.03 0.11 -0.04 2.03 1.74 1j53A1 MET 137 HG2 -1.83 -0.02 -0.10 -0.04 2.63 0.63 1j53A1 MET 137 HG3 -0.65 -0.02 0.09 -0.04 2.56 1.94 1j53A1 MET 137 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.98 1j53A1 PHE 138 H 0.03 0.50 -0.24 -0.55 8.34 8.08 1j53A1 PHE 138 HA 0.01 0.19 0.82 -0.75 4.62 4.89 1j53A1 PHE 138 HB2 0.04 0.00 0.06 -0.04 3.15 3.21 1j53A1 PHE 138 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 1j53A1 PHE 138 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 1j53A1 PHE 138 HE2 0.10 -0.03 -0.04 -0.04 7.38 7.37 1j53A1 PHE 138 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1j53A1 PRO 139 HA 0.06 -0.01 0.54 -0.51 4.44 4.52 1j53A1 PRO 139 HB2 0.02 -0.07 0.00 -0.04 2.28 2.20 1j53A1 PRO 139 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1j53A1 PRO 139 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 1j53A1 PRO 139 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 1j53A1 PRO 139 HD2 -0.01 0.18 -0.16 -0.04 3.68 3.65 1j53A1 PRO 139 HD3 -0.02 0.35 -0.39 -0.04 3.65 3.54 1j53A1 GLY 140 H 0.04 0.09 0.21 -0.55 8.43 8.22 1j53A1 GLY 140 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 1j53A1 GLY 140 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 1j53A1 LYS 141 H 0.07 0.35 -0.21 -0.55 8.42 8.09 1j53A1 LYS 141 HA 0.02 0.14 0.89 -0.75 4.32 4.62 1j53A1 LYS 141 HB2 0.08 0.13 -0.09 -0.04 1.87 1.95 1j53A1 LYS 141 HB3 -0.01 -0.11 0.08 -0.04 1.79 1.71 1j53A1 LYS 141 HG2 0.11 0.20 -0.49 -0.04 1.46 1.23 1j53A1 LYS 141 HG3 0.12 -0.02 -0.11 -0.04 1.46 1.41 1j53A1 LYS 141 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.54 1j53A1 LYS 141 HD3 0.03 0.15 -0.36 -0.04 1.68 1.45 1j53A1 LYS 141 HE2 0.06 0.15 -0.11 -0.04 2.99 3.05 1j53A1 LYS 141 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.92 1j53A1 ARG 142 H -0.01 0.13 0.13 -0.55 8.46 8.16 1j53A1 ARG 142 HA 0.02 0.02 0.51 -0.75 4.34 4.14 1j53A1 ARG 142 HB2 -0.02 0.06 0.13 -0.04 1.90 2.02 1j53A1 ARG 142 HB3 -0.00 -0.16 0.05 -0.04 1.80 1.65 1j53A1 ARG 142 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1j53A1 ARG 142 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 1j53A1 ARG 142 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.12 1j53A1 ARG 142 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1j53A1 ASN 143 H 0.04 0.06 0.14 -0.55 8.53 8.23 1j53A1 ASN 143 HA 0.06 0.28 0.79 -0.75 4.76 5.13 1j53A1 ASN 143 HB2 0.07 -0.02 -0.01 -0.04 2.88 2.89 1j53A1 ASN 143 HB3 0.14 -0.09 0.12 -0.04 2.79 2.91 1j53A1 ASN 143 HD21 0.17 0.39 -0.16 -0.04 7.03 7.39 1j53A1 ASN 143 HD22 0.09 -0.09 -0.13 -0.04 7.74 7.56 1j53A1 SER 144 H 0.05 0.05 0.03 -0.55 8.46 8.04 1j53A1 SER 144 HA 0.15 0.12 0.48 -0.75 4.49 4.49 1j53A1 SER 144 HB2 0.04 0.01 0.15 -0.04 3.95 4.11 1j53A1 SER 144 HB3 0.04 0.10 0.13 -0.04 3.93 4.16 1j53A1 LEU 145 H 0.03 0.17 0.15 -0.55 8.37 8.17 1j53A1 LEU 145 HA -0.24 0.15 0.35 -0.75 4.35 3.85 1j53A1 LEU 145 HB2 -0.26 0.00 0.13 -0.04 1.64 1.47 1j53A1 LEU 145 HB3 -0.14 -0.01 0.10 -0.04 1.64 1.55 1j53A1 LEU 145 HG -0.13 0.03 -0.21 -0.04 1.64 1.29 1j53A1 LEU 145 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.59 1j53A1 LEU 145 HD23 -0.15 0.01 0.01 -0.04 0.89 0.72 1j53A1 ASP 146 H -0.04 0.06 -0.17 -0.55 8.40 7.70 1j53A1 ASP 146 HA -0.04 0.14 0.38 -0.75 4.63 4.34 1j53A1 ASP 146 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 1j53A1 ASP 146 HB3 -0.02 0.08 -0.06 -0.04 2.70 2.67 1j53A1 ALA 147 H -0.01 -0.01 -0.37 -0.55 8.40 7.47 1j53A1 ALA 147 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1j53A1 ALA 147 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 1j53A1 LEU 148 H -0.01 0.41 -0.37 -0.55 8.37 7.86 1j53A1 LEU 148 HA -0.02 0.10 0.41 -0.75 4.35 4.09 1j53A1 LEU 148 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1j53A1 LEU 148 HB3 0.12 -0.00 -0.05 -0.04 1.64 1.67 1j53A1 LEU 148 HG 0.07 0.00 -0.15 -0.04 1.64 1.52 1j53A1 LEU 148 HD13 0.15 -0.04 -0.12 -0.04 0.93 0.88 1j53A1 LEU 148 HD23 0.14 0.02 -0.04 -0.04 0.89 0.97 1j53A1 CYS 149 H -0.02 0.34 -0.33 -0.55 8.50 7.95 1j53A1 CYS 149 HA 0.03 0.01 0.35 -0.75 4.58 4.23 1j53A1 CYS 149 HB2 -0.02 0.12 0.15 -0.04 2.97 3.17 1j53A1 CYS 149 HB3 -0.01 0.17 -0.07 -0.04 2.97 3.02 1j53A1 ALA 150 H -0.03 0.39 -0.19 -0.55 8.40 8.02 1j53A1 ALA 150 HA -0.03 0.04 0.45 -0.75 4.34 4.04 1j53A1 ALA 150 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1j53A1 ARG 151 H -0.10 0.40 -0.19 -0.55 8.46 8.01 1j53A1 ARG 151 HA -0.22 0.02 0.38 -0.75 4.34 3.77 1j53A1 ARG 151 HB2 -0.29 0.05 0.12 -0.04 1.90 1.75 1j53A1 ARG 151 HB3 -0.29 0.06 0.12 -0.04 1.80 1.65 1j53A1 ARG 151 HG2 -0.85 0.02 -0.10 -0.04 1.67 0.70 1j53A1 ARG 151 HG3 -0.46 -0.03 0.05 -0.04 1.67 1.19 1j53A1 ARG 151 HD2 -1.06 -0.03 -0.04 -0.04 3.22 2.05 1j53A1 ARG 151 HD3 -1.87 0.02 -0.03 -0.04 3.22 1.30 1j53A1 TYR 152 H 0.05 0.41 -0.32 -0.55 8.29 7.89 1j53A1 TYR 152 HA -0.02 0.20 0.82 -0.75 4.56 4.82 1j53A1 TYR 152 HB2 -0.02 0.04 0.05 -0.04 3.06 3.10 1j53A1 TYR 152 HB3 -0.00 -0.04 0.11 -0.04 2.98 3.00 1j53A1 TYR 152 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.13 1j53A1 TYR 152 HE2 0.13 0.00 -0.09 -0.04 6.85 6.85 1j53A1 GLU 153 H -0.00 0.29 -0.46 -0.55 8.60 7.88 1j53A1 GLU 153 HA 0.00 -0.00 0.31 -0.75 4.29 3.85 1j53A1 GLU 153 HB2 0.03 0.14 -0.23 -0.04 2.09 1.99 1j53A1 GLU 153 HB3 0.01 -0.10 0.18 -0.04 1.99 2.03 1j53A1 GLU 153 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1j53A1 GLU 153 HG3 -0.02 0.14 -0.11 -0.04 2.34 2.31 1j53A1 ILE 154 H 0.03 0.64 0.01 -0.55 8.25 8.39 1j53A1 ILE 154 HA 0.02 0.15 0.76 -0.75 4.18 4.35 1j53A1 ILE 154 HB 0.02 -0.11 -0.01 -0.04 1.89 1.74 1j53A1 ILE 154 HG12 0.09 0.05 -0.30 -0.04 1.49 1.29 1j53A1 ILE 154 HG13 0.02 -0.09 -0.21 -0.04 1.21 0.89 1j53A1 ILE 154 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1j53A1 ILE 154 HD13 0.02 0.04 -0.16 -0.04 0.88 0.74 1j53A1 ASP 155 H 0.00 0.16 0.11 -0.55 8.40 8.12 1j53A1 ASP 155 HA -0.00 0.08 0.52 -0.75 4.63 4.47 1j53A1 ASP 155 HB2 -0.00 0.10 0.08 -0.04 2.71 2.85 1j53A1 ASP 155 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1j53A1 ASN 156 H -0.01 0.22 0.12 -0.55 8.53 8.31 1j53A1 ASN 156 HA -0.02 0.16 0.71 -0.75 4.76 4.86 1j53A1 ASN 156 HB2 -0.04 -0.02 0.10 -0.04 2.88 2.88 1j53A1 ASN 156 HB3 -0.03 0.07 -0.18 -0.04 2.79 2.60 1j53A1 ASN 156 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1j53A1 ASN 156 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 1j53A1 SER 157 H -0.01 0.14 -0.04 -0.55 8.46 8.01 1j53A1 SER 157 HA -0.01 0.17 0.46 -0.75 4.49 4.35 1j53A1 SER 157 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 1j53A1 SER 157 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1j53A1 LYS 158 H -0.01 0.08 -0.27 -0.55 8.42 7.67 1j53A1 LYS 158 HA -0.00 0.18 0.60 -0.75 4.32 4.34 1j53A1 ARG 159 H -0.00 0.29 -0.83 -0.55 8.46 7.37 1j53A1 ARG 159 HA 0.02 0.30 0.82 -0.75 4.34 4.73 1j53A1 ARG 159 HB2 -0.02 -0.12 -0.09 -0.04 1.90 1.63 1j53A1 ARG 159 HB3 -0.01 0.13 0.08 -0.04 1.80 1.96 1j53A1 ARG 159 HG2 0.06 0.08 -0.18 -0.04 1.67 1.59 1j53A1 ARG 159 HG3 -0.04 -0.07 -0.06 -0.04 1.67 1.46 1j53A1 ARG 159 HD2 -0.13 -0.01 -0.06 -0.04 3.22 2.98 1j53A1 ARG 159 HD3 -0.15 0.02 -0.03 -0.04 3.22 3.02 1j53A1 THR 160 H 0.01 0.16 -0.35 -0.55 8.28 7.55 1j53A1 THR 160 HA 0.02 0.04 0.40 -0.75 4.39 4.10 1j53A1 THR 160 HB -0.01 -0.04 0.06 -0.04 4.32 4.29 1j53A1 THR 160 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.07 1j53A1 LEU 161 H 0.02 0.08 -0.07 -0.55 8.37 7.85 1j53A1 LEU 161 HA -0.06 0.30 0.82 -0.75 4.35 4.66 1j53A1 LEU 161 HB2 -0.02 -0.10 0.01 -0.04 1.64 1.49 1j53A1 LEU 161 HB3 -0.04 0.14 -0.08 -0.04 1.64 1.62 1j53A1 LEU 161 HG -0.07 -0.11 -0.18 -0.04 1.64 1.24 1j53A1 LEU 161 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.66 1j53A1 LEU 161 HD23 -0.17 0.01 -0.21 -0.04 0.89 0.47 1j53A1 HIS 162 H -0.01 0.55 0.22 -0.55 8.41 8.63 1j53A1 HIS 162 HA -0.00 0.06 0.56 -0.75 4.63 4.49 1j53A1 HIS 162 HB2 0.03 -0.02 -0.06 -0.04 3.26 3.17 1j53A1 HIS 162 HB3 0.01 -0.09 -0.03 -0.04 3.20 3.05 1j53A1 HIS 162 HD2 -0.02 0.12 -0.38 -0.04 6.97 6.64 1j53A1 HIS 162 HE1 -0.03 -0.07 0.01 -0.04 7.75 7.62 1j53A1 GLY 163 H 0.06 0.21 0.17 -0.55 8.43 8.31 1j53A1 GLY 163 HA2 0.09 0.20 0.70 -0.51 4.01 4.49 1j53A1 GLY 163 HA3 0.05 0.06 0.25 -0.51 4.01 3.86 1j53A1 ALA 164 H 0.01 0.23 0.00 -0.55 8.40 8.10 1j53A1 ALA 164 HA 0.01 0.08 0.19 -0.75 4.34 3.86 1j53A1 ALA 164 HB3 -0.03 0.05 -0.21 -0.04 1.41 1.19 1j53A1 LEU 165 H -0.23 0.15 -0.10 -0.55 8.37 7.64 1j53A1 LEU 165 HA -0.18 0.10 0.43 -0.75 4.35 3.95 1j53A1 LEU 165 HB2 -1.15 0.06 0.10 -0.04 1.64 0.61 1j53A1 LEU 165 HB3 -0.57 -0.01 0.03 -0.04 1.64 1.05 1j53A1 LEU 165 HG -0.19 0.00 -0.26 -0.04 1.64 1.16 1j53A1 LEU 165 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.73 1j53A1 LEU 165 HD23 -0.27 0.03 -0.06 -0.04 0.89 0.55 1j53A1 LEU 166 H -0.09 0.03 -0.31 -0.55 8.37 7.45 1j53A1 LEU 166 HA -0.05 0.10 0.34 -0.75 4.35 3.98 1j53A1 LEU 166 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 1j53A1 LEU 166 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 1j53A1 LEU 166 HG -0.03 -0.02 -0.27 -0.04 1.64 1.27 1j53A1 LEU 166 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1j53A1 LEU 166 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1j53A1 ASP 167 H -0.04 0.72 -0.15 -0.55 8.40 8.38 1j53A1 ASP 167 HA -0.07 0.03 0.41 -0.75 4.63 4.25 1j53A1 ASP 167 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 1j53A1 ASP 167 HB3 -0.05 -0.07 -0.01 -0.04 2.70 2.53 1j53A1 ALA 168 H -0.03 0.49 -0.27 -0.55 8.40 8.04 1j53A1 ALA 168 HA 0.00 -0.00 0.31 -0.75 4.34 3.90 1j53A1 ALA 168 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1j53A1 GLN 169 H -0.04 0.59 -0.18 -0.55 8.47 8.30 1j53A1 GLN 169 HA -0.00 0.02 0.40 -0.75 4.36 4.03 1j53A1 GLN 169 HB2 -0.03 0.12 0.15 -0.04 2.15 2.34 1j53A1 GLN 169 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.91 1j53A1 GLN 169 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.28 1j53A1 GLN 169 HG3 -0.04 -0.03 -0.06 -0.04 2.39 2.22 1j53A1 GLN 169 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1j53A1 GLN 169 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 1j53A1 ILE 170 H -0.04 0.51 -0.14 -0.55 8.25 8.03 1j53A1 ILE 170 HA -0.02 0.07 0.41 -0.75 4.18 3.88 1j53A1 ILE 170 HB -0.06 0.02 0.11 -0.04 1.89 1.92 1j53A1 ILE 170 HG12 -0.03 0.07 0.03 -0.04 1.49 1.52 1j53A1 ILE 170 HG13 -0.04 0.16 0.09 -0.04 1.21 1.39 1j53A1 ILE 170 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1j53A1 ILE 170 HD13 -0.05 -0.05 -0.06 -0.04 0.88 0.68 1j53A1 LEU 171 H -0.04 0.61 -0.18 -0.55 8.37 8.20 1j53A1 LEU 171 HA -0.06 -0.02 0.34 -0.75 4.35 3.86 1j53A1 LEU 171 HB2 -0.08 -0.03 0.10 -0.04 1.64 1.59 1j53A1 LEU 171 HB3 -0.02 0.15 0.11 -0.04 1.64 1.84 1j53A1 LEU 171 HG -0.02 0.04 -0.25 -0.04 1.64 1.38 1j53A1 LEU 171 HD13 -0.07 -0.04 -0.02 -0.04 0.93 0.76 1j53A1 LEU 171 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1j53A1 ALA 172 H 0.00 0.53 -0.35 -0.55 8.40 8.04 1j53A1 ALA 172 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 1j53A1 ALA 172 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 1j53A1 GLU 173 H 0.00 0.48 -0.14 -0.55 8.60 8.40 1j53A1 GLU 173 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1j53A1 GLU 173 HB2 -0.01 0.11 0.15 -0.04 2.09 2.29 1j53A1 GLU 173 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1j53A1 GLU 173 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1j53A1 GLU 173 HG3 -0.00 0.18 0.09 -0.04 2.34 2.57 1j53A1 VAL 174 H -0.02 0.53 -0.17 -0.55 8.24 8.04 1j53A1 VAL 174 HA -0.11 0.09 0.39 -0.75 4.13 3.74 1j53A1 VAL 174 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1j53A1 VAL 174 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1j53A1 VAL 174 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.79 1j53A1 TYR 175 H 0.09 0.80 -0.08 -0.55 8.29 8.56 1j53A1 TYR 175 HA -0.08 -0.00 0.40 -0.75 4.56 4.12 1j53A1 TYR 175 HB2 -0.02 0.01 0.07 -0.04 3.06 3.08 1j53A1 TYR 175 HB3 -0.03 0.08 0.02 -0.04 2.98 3.02 1j53A1 TYR 175 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1j53A1 TYR 175 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1j53A1 LEU 176 H 0.00 0.57 -0.22 -0.55 8.37 8.18 1j53A1 LEU 176 HA -0.08 0.02 0.37 -0.75 4.35 3.91 1j53A1 LEU 176 HB2 -0.03 0.10 0.12 -0.04 1.64 1.79 1j53A1 LEU 176 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 1j53A1 LEU 176 HG 0.05 0.10 -0.01 -0.04 1.64 1.74 1j53A1 LEU 176 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 1j53A1 LEU 176 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1j53A1 ALA 177 H -0.18 0.42 -0.26 -0.55 8.40 7.83 1j53A1 ALA 177 HA -0.12 0.04 0.47 -0.75 4.34 3.98 1j53A1 ALA 177 HB3 -0.27 0.03 0.11 -0.04 1.41 1.24 1j53A1 MET 178 H -0.47 0.53 -0.12 -0.55 8.47 7.86 1j53A1 MET 178 HA -0.27 0.05 0.39 -0.75 4.52 3.94 1j53A1 MET 178 HB2 -0.32 0.05 0.08 -0.04 2.15 1.92 1j53A1 MET 178 HB3 -0.33 0.01 0.07 -0.04 2.03 1.74 1j53A1 MET 178 HG2 -0.06 0.00 -0.13 -0.04 2.63 2.41 1j53A1 MET 178 HG3 0.22 0.03 0.03 -0.04 2.56 2.80 1j53A1 MET 178 HE3 0.16 -0.01 -0.10 -0.04 2.10 2.11 1j53A1 THR 179 H -0.33 0.40 -0.44 -0.55 8.28 7.36 1j53A1 THR 179 HA -0.17 0.14 0.79 -0.75 4.39 4.40 1j53A1 THR 179 HB -0.18 -0.06 0.13 -0.04 4.32 4.17 1j53A1 THR 179 HG23 -0.62 -0.04 -0.08 -0.04 1.22 0.44 1j53A1 GLY 180 H -0.12 0.29 -0.61 -0.55 8.43 7.44 1j53A1 GLY 180 HA2 -0.05 0.08 0.50 -0.51 4.01 4.04 1j53A1 GLY 180 HA3 -0.05 0.06 0.22 -0.51 4.01 3.73