============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 -1.680 -1.419 23.625 -99.200 -91.000 HIS 13 0.900 -8.861 -3.448 -1.533 -99.200 -91.000 PHE 19 1.000 -2.190 -5.203 -16.187 -99.200 -91.000 TYR 35 0.840 -8.700 2.020 -12.167 -99.200 -91.000 PHE 48 1.000 -9.636 1.622 -7.870 -99.200 -91.000 HIS 49 0.900 -6.133 7.261 -4.975 -99.200 -91.000 TRP 50 1.040 -3.816 4.672 -12.419 -99.200 -91.000 TRP6 50 1.020 -2.016 3.743 -13.607 -99.200 -91.000 HIS 60 0.900 8.937 -5.011 -10.308 -99.200 -91.000 TYR 63 0.840 4.309 -7.310 -4.590 -99.200 -91.000 HIS 65 0.900 -0.368 -2.125 -12.225 -99.200 -91.000 PHE 67 1.000 -4.693 -1.161 -10.087 -99.200 -91.000 PHE 71 1.000 -13.852 -0.164 -0.272 -99.200 -91.000 TYR 80 0.840 -15.820 -2.164 -4.549 -99.200 -91.000 HIS 83 0.900 -22.243 -2.665 -7.791 -99.200 -91.000 HIS 86 0.900 -15.495 -6.710 -6.998 -99.200 -91.000 PHE 89 1.000 -13.223 -3.917 -14.847 -99.200 -91.000 PHE 93 1.000 -8.292 -6.721 -13.478 -99.200 -91.000 TYR 105 0.840 -1.372 0.809 5.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q53A9 GLY 1 HA2 -0.05 -0.04 0.15 -0.51 4.01 3.56 1q53A9 GLY 1 HA3 -0.09 -0.05 0.16 -0.51 4.01 3.52 1q53A9 SER 2 H -0.11 0.22 0.13 -0.55 8.46 8.16 1q53A9 SER 2 HA -0.10 0.14 0.64 -0.75 4.49 4.42 1q53A9 SER 2 HB2 -0.03 -0.05 -0.18 -0.04 3.95 3.65 1q53A9 SER 2 HB3 -0.01 -0.01 -0.13 -0.04 3.93 3.74 1q53A9 HIS 3 H 0.03 0.21 0.14 -0.55 8.41 8.25 1q53A9 HIS 3 HA 0.00 0.18 1.00 -0.75 4.63 5.05 1q53A9 HIS 3 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 1q53A9 HIS 3 HB3 0.00 0.08 -0.05 -0.04 3.20 3.20 1q53A9 HIS 3 HD2 0.00 0.04 0.07 -0.04 6.97 7.04 1q53A9 HIS 3 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 1q53A9 MET 4 H 0.10 0.12 0.13 -0.55 8.47 8.27 1q53A9 MET 4 HA 0.04 0.03 0.40 -0.75 4.52 4.24 1q53A9 MET 4 HB2 0.03 0.00 0.12 -0.04 2.15 2.27 1q53A9 MET 4 HB3 0.01 -0.02 0.17 -0.04 2.03 2.15 1q53A9 MET 4 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 1q53A9 MET 4 HG3 0.01 0.09 -0.36 -0.04 2.56 2.27 1q53A9 MET 4 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1q53A9 GLU 5 H 0.02 0.13 0.26 -0.55 8.60 8.46 1q53A9 GLU 5 HA 0.02 0.13 0.83 -0.75 4.29 4.52 1q53A9 GLU 5 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 1q53A9 GLU 5 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1q53A9 GLU 5 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1q53A9 GLU 5 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1q53A9 GLU 6 H 0.00 0.21 0.19 -0.55 8.60 8.45 1q53A9 GLU 6 HA -0.00 0.11 0.98 -0.75 4.29 4.62 1q53A9 GLU 6 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 1q53A9 GLU 6 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.95 1q53A9 GLU 6 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1q53A9 GLU 6 HG3 -0.00 -0.00 -0.24 -0.04 2.34 2.05 1q53A9 ALA 7 H -0.00 0.08 0.14 -0.55 8.40 8.08 1q53A9 ALA 7 HA -0.00 -0.00 0.36 -0.75 4.34 3.94 1q53A9 ALA 7 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 1q53A9 LYS 8 H -0.01 0.13 0.11 -0.55 8.42 8.10 1q53A9 LYS 8 HA -0.00 0.21 0.64 -0.75 4.32 4.41 1q53A9 LYS 8 HB2 -0.00 -0.05 -0.04 -0.04 1.87 1.74 1q53A9 LYS 8 HB3 -0.00 -0.05 0.19 -0.04 1.79 1.89 1q53A9 LYS 8 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1q53A9 LYS 8 HG3 0.00 0.13 -0.33 -0.04 1.46 1.22 1q53A9 LYS 8 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1q53A9 LYS 8 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1q53A9 LYS 8 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1q53A9 LYS 8 HE3 0.00 0.06 -0.05 -0.04 2.99 2.97 1q53A9 GLY 9 H -0.01 0.31 0.13 -0.55 8.43 8.31 1q53A9 GLY 9 HA2 -0.01 0.21 0.15 -0.51 4.01 3.84 1q53A9 GLY 9 HA3 -0.00 0.05 0.52 -0.51 4.01 4.07 1q53A9 PRO 10 HA -0.00 0.10 0.37 -0.51 4.44 4.39 1q53A9 PRO 10 HB2 -0.01 0.06 0.12 -0.04 2.28 2.40 1q53A9 PRO 10 HB3 -0.00 0.10 0.17 -0.04 2.02 2.24 1q53A9 PRO 10 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 1q53A9 PRO 10 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1q53A9 PRO 10 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 1q53A9 PRO 10 HD3 -0.01 0.10 0.31 -0.04 3.65 4.01 1q53A9 VAL 11 H 0.02 0.21 0.14 -0.55 8.24 8.06 1q53A9 VAL 11 HA -0.02 0.21 0.96 -0.75 4.13 4.52 1q53A9 VAL 11 HB 0.07 -0.03 0.02 -0.04 2.12 2.14 1q53A9 VAL 11 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.77 1q53A9 VAL 11 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.71 1q53A9 LYS 12 H -0.05 0.37 0.22 -0.55 8.42 8.42 1q53A9 LYS 12 HA -0.03 0.14 1.02 -0.75 4.32 4.69 1q53A9 LYS 12 HB2 -0.11 0.25 0.21 -0.04 1.87 2.18 1q53A9 LYS 12 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 1q53A9 LYS 12 HG2 -0.04 0.03 -0.16 -0.04 1.46 1.24 1q53A9 LYS 12 HG3 -0.08 -0.01 -0.18 -0.04 1.46 1.15 1q53A9 LYS 12 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1q53A9 LYS 12 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1q53A9 LYS 12 HE2 -0.05 0.02 -0.06 -0.04 2.99 2.87 1q53A9 LYS 12 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1q53A9 HIS 13 H 0.06 0.23 0.22 -0.55 8.41 8.38 1q53A9 HIS 13 HA 0.07 0.07 1.15 -0.75 4.63 5.16 1q53A9 HIS 13 HB2 0.14 -0.02 0.03 -0.04 3.26 3.37 1q53A9 HIS 13 HB3 0.09 0.06 0.14 -0.04 3.20 3.45 1q53A9 HIS 13 HD2 -0.10 -0.27 0.03 -0.04 6.97 6.58 1q53A9 HIS 13 HE1 0.10 -0.02 -0.07 -0.04 7.75 7.72 1q53A9 VAL 14 H -0.21 0.99 0.52 -0.55 8.24 8.99 1q53A9 VAL 14 HA -0.12 0.18 0.98 -0.75 4.13 4.41 1q53A9 VAL 14 HB -0.10 0.02 0.04 -0.04 2.12 2.05 1q53A9 VAL 14 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.62 1q53A9 VAL 14 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 1q53A9 LEU 15 H -0.10 0.41 0.37 -0.55 8.37 8.51 1q53A9 LEU 15 HA -0.15 0.37 1.17 -0.75 4.35 4.99 1q53A9 LEU 15 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.71 1q53A9 LEU 15 HB3 0.21 0.16 0.13 -0.04 1.64 2.10 1q53A9 LEU 15 HG 0.22 -0.03 -0.07 -0.04 1.64 1.71 1q53A9 LEU 15 HD13 0.01 -0.09 -0.33 -0.04 0.93 0.47 1q53A9 LEU 15 HD23 -0.02 0.09 0.06 -0.04 0.89 0.99 1q53A9 LEU 16 H -0.10 0.55 0.42 -0.55 8.37 8.70 1q53A9 LEU 16 HA -0.23 0.27 1.23 -0.75 4.35 4.87 1q53A9 LEU 16 HB2 0.01 0.00 0.00 -0.04 1.64 1.61 1q53A9 LEU 16 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 1q53A9 LEU 16 HG 0.11 -0.08 -0.08 -0.04 1.64 1.55 1q53A9 LEU 16 HD13 -0.14 -0.07 -0.45 -0.04 0.93 0.23 1q53A9 LEU 16 HD23 -0.10 -0.03 0.10 -0.04 0.89 0.81 1q53A9 ALA 17 H -0.44 0.57 0.36 -0.55 8.40 8.34 1q53A9 ALA 17 HA -0.27 0.41 0.87 -0.75 4.34 4.59 1q53A9 ALA 17 HB3 -0.34 -0.00 -0.04 -0.04 1.41 0.98 1q53A9 SER 18 H -0.23 0.30 0.34 -0.55 8.46 8.32 1q53A9 SER 18 HA -0.53 0.21 1.00 -0.75 4.49 4.42 1q53A9 SER 18 HB2 -0.15 -0.16 0.08 -0.04 3.95 3.67 1q53A9 SER 18 HB3 -0.13 0.04 -0.09 -0.04 3.93 3.71 1q53A9 PHE 19 H -0.24 0.17 0.12 -0.55 8.34 7.84 1q53A9 PHE 19 HA 0.07 0.17 0.82 -0.75 4.62 4.92 1q53A9 PHE 19 HB2 0.08 -0.04 0.20 -0.04 3.15 3.35 1q53A9 PHE 19 HB3 0.07 0.07 0.07 -0.04 3.06 3.23 1q53A9 PHE 19 HD2 0.18 0.07 0.00 -0.04 7.28 7.49 1q53A9 PHE 19 HE2 0.39 0.01 -0.06 -0.04 7.38 7.68 1q53A9 PHE 19 HZ 0.41 -0.01 -0.07 -0.04 7.32 7.61 1q53A9 LYS 20 H 0.15 0.19 0.06 -0.55 8.42 8.26 1q53A9 LYS 20 HA 0.05 0.00 0.25 -0.75 4.32 3.87 1q53A9 LYS 20 HB2 0.07 0.01 -0.12 -0.04 1.87 1.79 1q53A9 LYS 20 HB3 0.04 0.05 -0.03 -0.04 1.79 1.81 1q53A9 LYS 20 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 1q53A9 LYS 20 HG3 0.07 -0.07 -0.31 -0.04 1.46 1.11 1q53A9 LYS 20 HD2 0.05 -0.02 -0.24 -0.04 1.69 1.44 1q53A9 LYS 20 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1q53A9 LYS 20 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1q53A9 LYS 20 HE3 0.03 0.09 -0.03 -0.04 2.99 3.04 1q53A9 ASP 21 H 0.04 0.11 0.13 -0.55 8.40 8.14 1q53A9 ASP 21 HA 0.06 0.10 0.63 -0.75 4.63 4.66 1q53A9 ASP 21 HB2 0.03 -0.00 0.16 -0.04 2.71 2.85 1q53A9 ASP 21 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1q53A9 GLY 22 H 0.04 0.10 0.22 -0.55 8.43 8.25 1q53A9 GLY 22 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1q53A9 GLY 22 HA3 0.02 0.18 0.77 -0.51 4.01 4.47 1q53A9 VAL 23 H 0.04 0.09 0.10 -0.55 8.24 7.91 1q53A9 VAL 23 HA 0.00 0.15 0.83 -0.75 4.13 4.35 1q53A9 VAL 23 HB 0.03 0.00 0.06 -0.04 2.12 2.17 1q53A9 VAL 23 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 1q53A9 VAL 23 HG23 0.07 -0.03 -0.30 -0.04 0.95 0.64 1q53A9 SER 24 H -0.02 0.16 0.14 -0.55 8.46 8.19 1q53A9 SER 24 HA -0.02 0.13 0.36 -0.75 4.49 4.21 1q53A9 SER 24 HB2 -0.04 -0.05 0.09 -0.04 3.95 3.91 1q53A9 SER 24 HB3 -0.03 -0.08 0.11 -0.04 3.93 3.89 1q53A9 PRO 25 HA -0.07 0.18 0.61 -0.51 4.44 4.66 1q53A9 PRO 25 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1q53A9 PRO 25 HB3 -0.02 0.10 0.14 -0.04 2.02 2.19 1q53A9 PRO 25 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 1q53A9 PRO 25 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 1q53A9 PRO 25 HD2 -0.02 0.05 0.26 -0.04 3.68 3.92 1q53A9 PRO 25 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 1q53A9 GLU 26 H -0.04 0.20 0.03 -0.55 8.60 8.25 1q53A9 GLU 26 HA -0.05 0.10 0.39 -0.75 4.29 3.98 1q53A9 GLU 26 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.07 1q53A9 GLU 26 HB3 -0.04 0.07 0.00 -0.04 1.99 1.98 1q53A9 GLU 26 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1q53A9 GLU 26 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 1q53A9 LYS 27 H -0.07 0.06 -0.58 -0.55 8.42 7.28 1q53A9 LYS 27 HA -0.09 0.12 0.48 -0.75 4.32 4.08 1q53A9 LYS 27 HB2 -0.07 -0.09 0.02 -0.04 1.87 1.69 1q53A9 LYS 27 HB3 -0.11 0.14 -0.06 -0.04 1.79 1.72 1q53A9 LYS 27 HG2 -0.09 0.09 -0.02 -0.04 1.46 1.40 1q53A9 LYS 27 HG3 -0.10 -0.02 0.06 -0.04 1.46 1.35 1q53A9 LYS 27 HD2 -0.06 0.05 -0.02 -0.04 1.69 1.62 1q53A9 LYS 27 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 1q53A9 LYS 27 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 1q53A9 LYS 27 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1q53A9 ILE 28 H -0.15 0.20 -0.33 -0.55 8.25 7.43 1q53A9 ILE 28 HA -0.42 0.09 0.46 -0.75 4.18 3.56 1q53A9 ILE 28 HB -0.17 0.10 0.28 -0.04 1.89 2.07 1q53A9 ILE 28 HG12 -0.69 -0.03 0.02 -0.04 1.49 0.76 1q53A9 ILE 28 HG13 -0.23 0.27 0.03 -0.04 1.21 1.25 1q53A9 ILE 28 HG23 -0.28 -0.01 -0.08 -0.04 0.93 0.52 1q53A9 ILE 28 HD13 -0.10 -0.01 0.01 -0.04 0.88 0.74 1q53A9 GLU 29 H -0.11 0.60 0.00 -0.55 8.60 8.54 1q53A9 GLU 29 HA -0.11 0.04 0.40 -0.75 4.29 3.86 1q53A9 GLU 29 HB2 -0.07 -0.00 0.02 -0.04 2.09 2.01 1q53A9 GLU 29 HB3 -0.07 0.00 0.08 -0.04 1.99 1.97 1q53A9 GLU 29 HG2 -0.06 0.06 0.13 -0.04 2.34 2.43 1q53A9 GLU 29 HG3 -0.07 0.19 0.05 -0.04 2.34 2.47 1q53A9 GLU 30 H -0.10 0.29 -0.52 -0.55 8.60 7.73 1q53A9 GLU 30 HA -0.05 0.04 0.42 -0.75 4.29 3.95 1q53A9 GLU 30 HB2 -0.08 0.07 0.23 -0.04 2.09 2.27 1q53A9 GLU 30 HB3 -0.07 -0.01 -0.04 -0.04 1.99 1.84 1q53A9 GLU 30 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1q53A9 GLU 30 HG3 -0.05 0.04 0.02 -0.04 2.34 2.30 1q53A9 LEU 31 H -0.14 0.50 -0.24 -0.55 8.37 7.94 1q53A9 LEU 31 HA -0.17 0.04 0.46 -0.75 4.35 3.93 1q53A9 LEU 31 HB2 -0.25 0.18 0.25 -0.04 1.64 1.78 1q53A9 LEU 31 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.34 1q53A9 LEU 31 HG -0.39 -0.04 -0.00 -0.04 1.64 1.17 1q53A9 LEU 31 HD13 -0.25 0.02 -0.03 -0.04 0.93 0.63 1q53A9 LEU 31 HD23 -1.31 -0.01 -0.05 -0.04 0.89 -0.52 1q53A9 ILE 32 H -0.08 0.61 -0.04 -0.55 8.25 8.19 1q53A9 ILE 32 HA 0.16 0.01 0.39 -0.75 4.18 4.00 1q53A9 ILE 32 HB -0.16 0.06 0.09 -0.04 1.89 1.84 1q53A9 ILE 32 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.36 1q53A9 ILE 32 HG13 -0.03 0.10 0.08 -0.04 1.21 1.32 1q53A9 ILE 32 HG23 -0.44 -0.01 -0.06 -0.04 0.93 0.38 1q53A9 ILE 32 HD13 -0.19 -0.03 -0.08 -0.04 0.88 0.54 1q53A9 LYS 33 H -0.05 0.50 -0.39 -0.55 8.42 7.93 1q53A9 LYS 33 HA -0.11 -0.00 0.39 -0.75 4.32 3.85 1q53A9 LYS 33 HB2 -0.04 0.07 0.22 -0.04 1.87 2.08 1q53A9 LYS 33 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.65 1q53A9 LYS 33 HG2 -0.08 -0.01 0.07 -0.04 1.46 1.40 1q53A9 LYS 33 HG3 -0.06 -0.09 -0.07 -0.04 1.46 1.20 1q53A9 LYS 33 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 1q53A9 LYS 33 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.60 1q53A9 LYS 33 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.84 1q53A9 LYS 33 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1q53A9 GLY 34 H 0.11 0.47 -0.31 -0.55 8.43 8.16 1q53A9 GLY 34 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 1q53A9 GLY 34 HA3 0.37 0.10 0.32 -0.51 4.01 4.28 1q53A9 TYR 35 H 0.46 0.70 0.02 -0.55 8.29 8.92 1q53A9 TYR 35 HA -0.10 -0.01 0.33 -0.75 4.56 4.03 1q53A9 TYR 35 HB2 0.37 -0.03 0.04 -0.04 3.06 3.40 1q53A9 TYR 35 HB3 0.08 0.11 0.19 -0.04 2.98 3.32 1q53A9 TYR 35 HD2 -0.18 -0.00 -0.02 -0.04 7.15 6.90 1q53A9 TYR 35 HE2 -1.97 -0.00 -0.15 -0.04 6.85 4.69 1q53A9 ALA 36 H -0.43 0.50 -0.40 -0.55 8.40 7.53 1q53A9 ALA 36 HA -0.99 0.07 0.51 -0.75 4.34 3.18 1q53A9 ALA 36 HB3 -0.49 0.02 0.08 -0.04 1.41 0.98 1q53A9 ASN 37 H -0.22 0.32 -0.30 -0.55 8.53 7.79 1q53A9 ASN 37 HA -0.13 0.05 0.56 -0.75 4.76 4.49 1q53A9 ASN 37 HB2 -0.10 0.09 0.34 -0.04 2.88 3.17 1q53A9 ASN 37 HB3 -0.10 -0.08 -0.00 -0.04 2.79 2.57 1q53A9 ASN 37 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1q53A9 ASN 37 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 1q53A9 LEU 38 H -0.25 0.69 -0.06 -0.55 8.37 8.21 1q53A9 LEU 38 HA -0.11 -0.03 0.47 -0.75 4.35 3.93 1q53A9 LEU 38 HB2 -0.33 0.12 0.07 -0.04 1.64 1.46 1q53A9 LEU 38 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.44 1q53A9 LEU 38 HG -0.91 -0.01 -0.07 -0.04 1.64 0.61 1q53A9 LEU 38 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.78 1q53A9 LEU 38 HD23 -0.62 -0.04 -0.15 -0.04 0.89 0.04 1q53A9 VAL 39 H -0.14 0.26 -0.47 -0.55 8.24 7.34 1q53A9 VAL 39 HA 0.11 0.01 0.32 -0.75 4.13 3.82 1q53A9 VAL 39 HB -0.18 0.25 0.15 -0.04 2.12 2.29 1q53A9 VAL 39 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1q53A9 VAL 39 HG23 -0.20 -0.02 0.10 -0.04 0.95 0.79 1q53A9 ASN 40 H -0.07 0.14 -0.41 -0.55 8.53 7.65 1q53A9 ASN 40 HA -0.01 0.19 0.59 -0.75 4.76 4.77 1q53A9 ASN 40 HB2 -0.02 -0.05 0.01 -0.04 2.88 2.77 1q53A9 ASN 40 HB3 -0.05 -0.05 0.06 -0.04 2.79 2.72 1q53A9 ASN 40 HD21 -0.02 -0.02 -0.46 -0.04 7.03 6.50 1q53A9 ASN 40 HD22 -0.04 -0.10 0.02 -0.04 7.74 7.59 1q53A9 LEU 41 H -0.04 0.44 -0.02 -0.55 8.37 8.21 1q53A9 LEU 41 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1q53A9 LEU 41 HB2 -0.04 0.21 0.18 -0.04 1.64 1.95 1q53A9 LEU 41 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 1q53A9 LEU 41 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1q53A9 LEU 41 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1q53A9 LEU 41 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1q53A9 ILE 42 H 0.01 0.81 -0.04 -0.55 8.25 8.48 1q53A9 ILE 42 HA -0.11 -0.26 0.34 -0.75 4.18 3.40 1q53A9 ILE 42 HB 0.09 0.24 0.06 -0.04 1.89 2.24 1q53A9 ILE 42 HG12 0.04 -0.09 0.03 -0.04 1.49 1.43 1q53A9 ILE 42 HG13 0.17 -0.05 -0.12 -0.04 1.21 1.18 1q53A9 ILE 42 HG23 0.06 0.02 -0.25 -0.04 0.93 0.72 1q53A9 ILE 42 HD13 -0.15 -0.06 -0.07 -0.04 0.88 0.56 1q53A9 GLU 43 H -0.03 -0.09 0.28 -0.55 8.60 8.22 1q53A9 GLU 43 HA 0.02 0.11 0.39 -0.75 4.29 4.06 1q53A9 GLU 43 HB2 0.14 -0.11 0.22 -0.04 2.09 2.30 1q53A9 GLU 43 HB3 0.05 -0.07 0.02 -0.04 1.99 1.94 1q53A9 GLU 43 HG2 0.05 -0.05 0.06 -0.04 2.34 2.35 1q53A9 GLU 43 HG3 0.05 0.11 0.13 -0.04 2.34 2.60 1q53A9 PRO 44 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1q53A9 PRO 44 HB2 0.05 -0.12 0.05 -0.04 2.28 2.23 1q53A9 PRO 44 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 1q53A9 PRO 44 HG2 -0.03 0.00 -0.12 -0.04 2.03 1.84 1q53A9 PRO 44 HG3 -0.02 -0.00 -0.09 -0.04 2.03 1.87 1q53A9 PRO 44 HD2 -0.36 -0.01 -0.20 -0.04 3.68 3.07 1q53A9 PRO 44 HD3 -0.11 0.04 0.10 -0.04 3.65 3.63 1q53A9 MET 45 H 0.05 -0.14 0.05 -0.55 8.47 7.89 1q53A9 MET 45 HA 0.05 -0.11 0.43 -0.75 4.52 4.13 1q53A9 MET 45 HB2 0.06 -0.16 -0.43 -0.04 2.15 1.59 1q53A9 MET 45 HB3 0.05 0.44 0.22 -0.04 2.03 2.70 1q53A9 MET 45 HG2 -0.10 -0.02 -0.00 -0.04 2.63 2.46 1q53A9 MET 45 HG3 -0.25 -0.10 -0.08 -0.04 2.56 2.09 1q53A9 MET 45 HE3 0.07 0.01 -0.39 -0.04 2.10 1.75 1q53A9 LYS 46 H -0.02 0.19 0.11 -0.55 8.42 8.14 1q53A9 LYS 46 HA 0.01 0.19 0.67 -0.75 4.32 4.44 1q53A9 LYS 46 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1q53A9 LYS 46 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 1q53A9 LYS 46 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.40 1q53A9 LYS 46 HG3 0.01 0.09 0.01 -0.04 1.46 1.53 1q53A9 LYS 46 HD2 0.02 0.01 -0.09 -0.04 1.69 1.58 1q53A9 LYS 46 HD3 0.02 -0.11 -0.15 -0.04 1.68 1.40 1q53A9 LYS 46 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 1q53A9 LYS 46 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1q53A9 ALA 47 H -0.03 0.16 0.19 -0.55 8.40 8.17 1q53A9 ALA 47 HA 0.05 0.23 0.62 -0.75 4.34 4.48 1q53A9 ALA 47 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.37 1q53A9 PHE 48 H 0.12 0.29 0.11 -0.55 8.34 8.32 1q53A9 PHE 48 HA -0.18 0.13 1.06 -0.75 4.62 4.88 1q53A9 PHE 48 HB2 -0.09 -0.05 -0.01 -0.04 3.15 2.96 1q53A9 PHE 48 HB3 0.02 0.04 0.10 -0.04 3.06 3.18 1q53A9 PHE 48 HD2 0.08 0.13 0.01 -0.04 7.28 7.46 1q53A9 PHE 48 HE2 0.23 -0.03 -0.09 -0.04 7.38 7.45 1q53A9 PHE 48 HZ -0.31 -0.06 -0.16 -0.04 7.32 6.74 1q53A9 HIS 49 H -0.23 0.22 0.24 -0.55 8.41 8.10 1q53A9 HIS 49 HA 0.09 0.21 0.99 -0.75 4.63 5.17 1q53A9 HIS 49 HB2 0.11 0.05 0.11 -0.04 3.26 3.49 1q53A9 HIS 49 HB3 0.09 0.01 0.01 -0.04 3.20 3.27 1q53A9 HIS 49 HD2 0.10 0.01 -0.26 -0.04 6.97 6.77 1q53A9 HIS 49 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.72 1q53A9 TRP 50 H 0.57 0.17 0.21 -0.55 7.97 8.37 1q53A9 TRP 50 HA 0.17 0.16 1.00 -0.75 4.62 5.20 1q53A9 TRP 50 HB2 -0.32 0.02 0.00 -0.04 3.23 2.90 1q53A9 TRP 50 HB3 -0.63 0.03 -0.04 -0.04 3.23 2.54 1q53A9 TRP 50 HD1 0.09 -0.02 0.14 -0.04 7.22 7.38 1q53A9 TRP 50 HE1 0.04 0.01 0.02 -0.04 10.20 10.23 1q53A9 TRP 50 HE3 0.15 0.04 -0.18 -0.04 7.59 7.56 1q53A9 TRP 50 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 1q53A9 TRP 50 HZ3 -0.16 0.00 -0.08 -0.04 7.13 6.86 1q53A9 TRP 50 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1q53A9 GLY 51 H 0.46 0.48 0.28 -0.55 8.43 9.11 1q53A9 GLY 51 HA2 -0.30 0.12 0.92 -0.51 4.01 4.25 1q53A9 GLY 51 HA3 0.03 0.02 0.32 -0.51 4.01 3.86 1q53A9 LYS 52 H -0.41 0.20 0.13 -0.55 8.42 7.79 1q53A9 LYS 52 HA 0.08 0.11 1.08 -0.75 4.32 4.83 1q53A9 LYS 52 HB2 0.08 0.10 0.15 -0.04 1.87 2.16 1q53A9 LYS 52 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.59 1q53A9 LYS 52 HG2 -0.51 -0.05 0.03 -0.04 1.46 0.89 1q53A9 LYS 52 HG3 -0.11 0.15 -0.26 -0.04 1.46 1.19 1q53A9 LYS 52 HD2 0.19 -0.02 -0.03 -0.04 1.69 1.79 1q53A9 LYS 52 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1q53A9 LYS 52 HE2 0.08 0.09 0.00 -0.04 2.99 3.12 1q53A9 LYS 52 HE3 0.22 -0.00 0.00 -0.04 2.99 3.17 1q53A9 ASP 53 H 0.01 0.22 0.18 -0.55 8.40 8.26 1q53A9 ASP 53 HA -0.05 0.04 0.30 -0.75 4.63 4.17 1q53A9 ASP 53 HB2 -0.04 0.02 -0.04 -0.04 2.71 2.61 1q53A9 ASP 53 HB3 -0.08 0.01 0.07 -0.04 2.70 2.66 1q53A9 VAL 54 H -0.04 0.19 0.13 -0.55 8.24 7.97 1q53A9 VAL 54 HA -0.03 0.12 0.96 -0.75 4.13 4.43 1q53A9 VAL 54 HB -0.06 0.01 0.15 -0.04 2.12 2.18 1q53A9 VAL 54 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 1q53A9 VAL 54 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.84 1q53A9 SER 55 H 0.00 0.17 0.09 -0.55 8.46 8.17 1q53A9 SER 55 HA 0.01 -0.06 0.35 -0.75 4.49 4.04 1q53A9 SER 55 HB2 -0.01 0.00 -0.20 -0.04 3.95 3.70 1q53A9 SER 55 HB3 0.00 0.07 0.22 -0.04 3.93 4.17 1q53A9 ILE 56 H 0.02 -0.02 -0.17 -0.55 8.25 7.54 1q53A9 ILE 56 HA 0.01 0.28 0.88 -0.75 4.18 4.60 1q53A9 ILE 56 HB -0.00 -0.08 -0.24 -0.04 1.89 1.52 1q53A9 ILE 56 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.36 1q53A9 ILE 56 HG13 0.01 0.05 0.11 -0.04 1.21 1.34 1q53A9 ILE 56 HG23 0.06 0.02 -0.22 -0.04 0.93 0.76 1q53A9 ILE 56 HD13 -0.01 0.04 -0.00 -0.04 0.88 0.86 1q53A9 GLU 57 H 0.04 -0.14 -0.06 -0.55 8.60 7.90 1q53A9 GLU 57 HA 0.04 -0.04 0.32 -0.75 4.29 3.86 1q53A9 GLU 57 HB2 0.02 0.19 -0.43 -0.04 2.09 1.83 1q53A9 GLU 57 HB3 0.02 0.08 -0.07 -0.04 1.99 1.98 1q53A9 GLU 57 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 1q53A9 GLU 57 HG3 0.02 0.05 -0.16 -0.04 2.34 2.20 1q53A9 ASN 58 H 0.04 0.10 0.08 -0.55 8.53 8.20 1q53A9 ASN 58 HA 0.04 -0.05 0.34 -0.75 4.76 4.33 1q53A9 ASN 58 HB2 -0.00 -0.00 0.20 -0.04 2.88 3.03 1q53A9 ASN 58 HB3 -0.06 0.06 0.06 -0.04 2.79 2.81 1q53A9 ASN 58 HD21 -0.07 0.04 0.01 -0.04 7.03 6.97 1q53A9 ASN 58 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1q53A9 LEU 59 H 0.05 0.02 0.21 -0.55 8.37 8.10 1q53A9 LEU 59 HA -0.04 0.06 0.42 -0.75 4.35 4.05 1q53A9 LEU 59 HB2 0.03 0.20 -0.35 -0.04 1.64 1.48 1q53A9 LEU 59 HB3 0.03 -0.06 0.20 -0.04 1.64 1.78 1q53A9 LEU 59 HG -0.00 0.20 0.16 -0.04 1.64 1.96 1q53A9 LEU 59 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1q53A9 LEU 59 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1q53A9 HIS 60 H -0.36 0.20 0.17 -0.55 8.41 7.87 1q53A9 HIS 60 HA 0.07 0.28 0.90 -0.75 4.63 5.13 1q53A9 HIS 60 HB2 0.17 -0.25 0.14 -0.04 3.26 3.28 1q53A9 HIS 60 HB3 0.06 0.18 -0.06 -0.04 3.20 3.35 1q53A9 HIS 60 HD2 0.03 0.09 -0.08 -0.04 6.97 6.96 1q53A9 HIS 60 HE1 0.03 0.09 -0.04 -0.04 7.75 7.79 1q53A9 GLN 61 H 0.24 0.16 0.14 -0.55 8.47 8.46 1q53A9 GLN 61 HA -0.01 0.19 0.52 -0.75 4.36 4.31 1q53A9 GLN 61 HB2 0.02 -0.04 0.09 -0.04 2.15 2.17 1q53A9 GLN 61 HB3 -0.13 0.06 -0.07 -0.04 2.02 1.85 1q53A9 GLN 61 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1q53A9 GLN 61 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 1q53A9 GLN 61 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 1q53A9 GLN 61 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 1q53A9 GLY 62 H 0.28 -0.23 -0.13 -0.55 8.43 7.81 1q53A9 GLY 62 HA2 0.27 0.01 0.17 -0.51 4.01 3.95 1q53A9 GLY 62 HA3 0.00 0.30 0.82 -0.51 4.01 4.62 1q53A9 TYR 63 H 0.21 -0.08 0.10 -0.55 8.29 7.96 1q53A9 TYR 63 HA -0.14 0.19 0.48 -0.75 4.56 4.34 1q53A9 TYR 63 HB2 -0.12 -0.09 0.07 -0.04 3.06 2.88 1q53A9 TYR 63 HB3 -0.15 0.07 -0.11 -0.04 2.98 2.75 1q53A9 TYR 63 HD2 -0.06 -0.08 0.01 -0.04 7.15 6.97 1q53A9 TYR 63 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1q53A9 THR 64 H -0.18 -0.06 -0.11 -0.55 8.28 7.38 1q53A9 THR 64 HA -0.11 -0.03 0.38 -0.75 4.39 3.88 1q53A9 THR 64 HB -0.66 0.49 0.40 -0.04 4.32 4.51 1q53A9 THR 64 HG23 -0.06 -0.01 0.06 -0.04 1.22 1.16 1q53A9 HIS 65 H -0.39 1.07 0.19 -0.55 8.41 8.74 1q53A9 HIS 65 HA -0.08 -0.09 0.41 -0.75 4.63 4.12 1q53A9 HIS 65 HB2 0.11 0.19 0.13 -0.04 3.26 3.65 1q53A9 HIS 65 HB3 0.06 -0.01 0.39 -0.04 3.20 3.59 1q53A9 HIS 65 HD2 0.11 0.10 -0.28 -0.04 6.97 6.85 1q53A9 HIS 65 HE1 0.13 -0.02 -0.10 -0.04 7.75 7.72 1q53A9 ILE 66 H 0.05 0.50 0.38 -0.55 8.25 8.63 1q53A9 ILE 66 HA -0.30 0.23 1.25 -0.75 4.18 4.60 1q53A9 ILE 66 HB -0.07 0.06 0.12 -0.04 1.89 1.96 1q53A9 ILE 66 HG12 -0.09 -0.07 -0.05 -0.04 1.49 1.24 1q53A9 ILE 66 HG13 0.01 0.08 0.14 -0.04 1.21 1.40 1q53A9 ILE 66 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.58 1q53A9 ILE 66 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1q53A9 PHE 67 H 0.00 0.76 0.46 -0.55 8.34 9.01 1q53A9 PHE 67 HA 0.26 0.12 1.13 -0.75 4.62 5.37 1q53A9 PHE 67 HB2 0.18 -0.03 0.03 -0.04 3.15 3.30 1q53A9 PHE 67 HB3 0.52 0.07 -0.03 -0.04 3.06 3.59 1q53A9 PHE 67 HD2 0.26 0.06 -0.13 -0.04 7.28 7.43 1q53A9 PHE 67 HE2 0.42 -0.02 -0.16 -0.04 7.38 7.58 1q53A9 PHE 67 HZ 0.34 -0.01 -0.13 -0.04 7.32 7.48 1q53A9 GLU 68 H 0.36 0.40 0.28 -0.55 8.60 9.09 1q53A9 GLU 68 HA 0.13 0.37 1.16 -0.75 4.29 5.19 1q53A9 GLU 68 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1q53A9 GLU 68 HB3 0.09 -0.05 -0.06 -0.04 1.99 1.93 1q53A9 GLU 68 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.35 1q53A9 GLU 68 HG3 -0.15 0.03 0.24 -0.04 2.34 2.42 1q53A9 SER 69 H -0.18 0.23 0.19 -0.55 8.46 8.16 1q53A9 SER 69 HA -0.49 0.19 1.14 -0.75 4.49 4.57 1q53A9 SER 69 HB2 -0.83 -0.01 -0.06 -0.04 3.95 3.01 1q53A9 SER 69 HB3 -1.07 -0.05 0.06 -0.04 3.93 2.84 1q53A9 THR 70 H -0.34 0.46 0.35 -0.55 8.28 8.19 1q53A9 THR 70 HA -0.41 0.12 0.76 -0.75 4.39 4.11 1q53A9 THR 70 HB -0.13 -0.00 0.32 -0.04 4.32 4.46 1q53A9 THR 70 HG23 -0.07 0.00 0.07 -0.04 1.22 1.18 1q53A9 PHE 71 H -0.16 0.29 0.33 -0.55 8.34 8.25 1q53A9 PHE 71 HA -0.12 0.11 0.98 -0.75 4.62 4.83 1q53A9 PHE 71 HB2 -0.09 0.10 0.09 -0.04 3.15 3.21 1q53A9 PHE 71 HB3 -0.10 -0.19 0.14 -0.04 3.06 2.86 1q53A9 PHE 71 HD2 -0.22 -0.02 -0.02 -0.04 7.28 6.98 1q53A9 PHE 71 HE2 -0.88 -0.01 -0.07 -0.04 7.38 6.38 1q53A9 PHE 71 HZ -0.74 -0.00 -0.07 -0.04 7.32 6.47 1q53A9 GLU 72 H 0.11 0.04 0.18 -0.55 8.60 8.38 1q53A9 GLU 72 HA 0.03 0.21 0.69 -0.75 4.29 4.47 1q53A9 GLU 72 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 1q53A9 GLU 72 HB3 0.02 -0.12 0.15 -0.04 1.99 2.01 1q53A9 GLU 72 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 1q53A9 GLU 72 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 1q53A9 SER 73 H 0.03 -0.03 0.08 -0.55 8.46 7.99 1q53A9 SER 73 HA 0.02 0.34 0.73 -0.75 4.49 4.82 1q53A9 SER 73 HB2 0.00 0.10 -0.15 -0.04 3.95 3.87 1q53A9 SER 73 HB3 -0.01 -0.26 0.14 -0.04 3.93 3.76 1q53A9 LYS 74 H -0.01 0.14 0.21 -0.55 8.42 8.20 1q53A9 LYS 74 HA -0.04 0.26 0.87 -0.75 4.32 4.65 1q53A9 LYS 74 HB2 -0.00 0.10 0.03 -0.04 1.87 1.97 1q53A9 LYS 74 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 1q53A9 LYS 74 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1q53A9 LYS 74 HG3 -0.02 -0.01 -0.30 -0.04 1.46 1.09 1q53A9 LYS 74 HD2 -0.04 -0.06 0.12 -0.04 1.69 1.67 1q53A9 LYS 74 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.67 1q53A9 LYS 74 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 1q53A9 LYS 74 HE3 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1q53A9 GLU 75 H -0.02 0.10 0.17 -0.55 8.60 8.29 1q53A9 GLU 75 HA -0.04 0.17 0.41 -0.75 4.29 4.08 1q53A9 GLU 75 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.12 1q53A9 GLU 75 HB3 -0.02 0.08 0.00 -0.04 1.99 2.01 1q53A9 GLU 75 HG2 -0.02 0.07 0.06 -0.04 2.34 2.41 1q53A9 GLU 75 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1q53A9 ALA 76 H -0.05 -0.01 -0.34 -0.55 8.40 7.46 1q53A9 ALA 76 HA -0.04 0.15 0.38 -0.75 4.34 4.07 1q53A9 ALA 76 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1q53A9 VAL 77 H -0.20 0.20 -0.48 -0.55 8.24 7.22 1q53A9 VAL 77 HA -0.64 0.00 0.31 -0.75 4.13 3.05 1q53A9 VAL 77 HB -0.37 0.03 0.16 -0.04 2.12 1.90 1q53A9 VAL 77 HG13 -0.14 -0.02 -0.09 -0.04 0.97 0.67 1q53A9 VAL 77 HG23 -0.96 -0.00 0.03 -0.04 0.95 -0.03 1q53A9 ALA 78 H -0.10 0.33 -0.69 -0.55 8.40 7.38 1q53A9 ALA 78 HA -0.06 0.04 0.36 -0.75 4.34 3.93 1q53A9 ALA 78 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.43 1q53A9 GLU 79 H -0.04 0.36 -0.09 -0.55 8.60 8.28 1q53A9 GLU 79 HA 0.01 0.09 0.40 -0.75 4.29 4.04 1q53A9 GLU 79 HB2 -0.00 0.10 0.21 -0.04 2.09 2.36 1q53A9 GLU 79 HB3 0.05 0.00 -0.02 -0.04 1.99 1.97 1q53A9 GLU 79 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1q53A9 GLU 79 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1q53A9 TYR 80 H 0.01 0.32 -0.10 -0.55 8.29 7.97 1q53A9 TYR 80 HA -0.11 0.03 0.33 -0.75 4.56 4.06 1q53A9 TYR 80 HB2 -0.19 -0.07 0.02 -0.04 3.06 2.78 1q53A9 TYR 80 HB3 -0.38 0.10 0.09 -0.04 2.98 2.76 1q53A9 TYR 80 HD2 -0.20 0.03 -0.16 -0.04 7.15 6.78 1q53A9 TYR 80 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.72 1q53A9 ILE 81 H -0.07 0.62 -0.24 -0.55 8.25 8.01 1q53A9 ILE 81 HA -0.44 0.02 0.47 -0.75 4.18 3.48 1q53A9 ILE 81 HB -0.08 0.12 0.13 -0.04 1.89 2.02 1q53A9 ILE 81 HG12 -0.07 -0.03 0.00 -0.04 1.49 1.34 1q53A9 ILE 81 HG13 -0.06 -0.05 -0.03 -0.04 1.21 1.02 1q53A9 ILE 81 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1q53A9 ILE 81 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1q53A9 ALA 82 H -0.04 0.24 -0.68 -0.55 8.40 7.38 1q53A9 ALA 82 HA 0.01 0.11 0.80 -0.75 4.34 4.51 1q53A9 ALA 82 HB3 0.00 -0.04 0.15 -0.04 1.41 1.48 1q53A9 HIS 83 H 0.01 0.27 -0.54 -0.55 8.41 7.61 1q53A9 HIS 83 HA -0.01 0.22 0.91 -0.75 4.63 4.99 1q53A9 HIS 83 HB2 -0.12 0.17 0.15 -0.04 3.26 3.42 1q53A9 HIS 83 HB3 -0.09 -0.20 0.08 -0.04 3.20 2.94 1q53A9 HIS 83 HD2 0.01 0.07 -0.01 -0.04 6.97 6.99 1q53A9 HIS 83 HE1 0.02 0.08 0.04 -0.04 7.75 7.84 1q53A9 PRO 84 HA -0.01 0.14 0.55 -0.51 4.44 4.61 1q53A9 PRO 84 HB2 -0.07 0.04 -0.01 -0.04 2.28 2.21 1q53A9 PRO 84 HB3 -0.07 0.08 0.09 -0.04 2.02 2.08 1q53A9 PRO 84 HG2 -0.27 0.03 0.12 -0.04 2.03 1.88 1q53A9 PRO 84 HG3 -0.19 0.10 0.11 -0.04 2.03 2.02 1q53A9 PRO 84 HD2 -1.37 0.05 0.27 -0.04 3.68 2.59 1q53A9 PRO 84 HD3 -0.37 0.32 0.31 -0.04 3.65 3.86 1q53A9 ALA 85 H -0.10 0.22 0.02 -0.55 8.40 8.00 1q53A9 ALA 85 HA 0.07 0.09 0.36 -0.75 4.34 4.10 1q53A9 ALA 85 HB3 0.18 0.05 0.02 -0.04 1.41 1.61 1q53A9 HIS 86 H 0.24 0.07 -0.57 -0.55 8.41 7.60 1q53A9 HIS 86 HA 0.08 0.09 0.47 -0.75 4.63 4.51 1q53A9 HIS 86 HB2 -0.33 0.01 0.02 -0.04 3.26 2.93 1q53A9 HIS 86 HB3 -0.11 0.11 0.09 -0.04 3.20 3.24 1q53A9 HIS 86 HD2 -0.04 0.11 -0.05 -0.04 6.97 6.94 1q53A9 HIS 86 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.70 1q53A9 VAL 87 H 0.12 0.48 -0.04 -0.55 8.24 8.25 1q53A9 VAL 87 HA -0.10 0.03 0.38 -0.75 4.13 3.68 1q53A9 VAL 87 HB 0.05 0.05 0.23 -0.04 2.12 2.41 1q53A9 VAL 87 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1q53A9 VAL 87 HG23 0.09 0.04 0.04 -0.04 0.95 1.07 1q53A9 GLU 88 H 0.05 0.89 -0.15 -0.55 8.60 8.85 1q53A9 GLU 88 HA 0.04 0.01 0.34 -0.75 4.29 3.93 1q53A9 GLU 88 HB2 0.05 0.14 0.07 -0.04 2.09 2.31 1q53A9 GLU 88 HB3 0.12 0.06 0.02 -0.04 1.99 2.14 1q53A9 GLU 88 HG2 0.06 -0.01 -0.04 -0.04 2.34 2.31 1q53A9 GLU 88 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 1q53A9 PHE 89 H 0.23 0.41 -0.33 -0.55 8.34 8.09 1q53A9 PHE 89 HA 0.04 0.03 0.47 -0.75 4.62 4.41 1q53A9 PHE 89 HB2 0.08 0.28 0.22 -0.04 3.15 3.69 1q53A9 PHE 89 HB3 0.11 0.03 0.09 -0.04 3.06 3.25 1q53A9 PHE 89 HD2 0.20 0.01 -0.06 -0.04 7.28 7.38 1q53A9 PHE 89 HE2 0.15 -0.01 -0.02 -0.04 7.38 7.45 1q53A9 PHE 89 HZ 0.02 0.00 0.10 -0.04 7.32 7.40 1q53A9 ALA 90 H 0.03 1.01 0.11 -0.55 8.40 9.00 1q53A9 ALA 90 HA 0.15 -0.02 0.37 -0.75 4.34 4.08 1q53A9 ALA 90 HB3 -0.22 0.04 0.03 -0.04 1.41 1.22 1q53A9 THR 91 H 0.02 0.66 -0.43 -0.55 8.28 7.98 1q53A9 THR 91 HA 0.02 0.01 0.48 -0.75 4.39 4.15 1q53A9 THR 91 HB 0.02 0.12 0.14 -0.04 4.32 4.56 1q53A9 THR 91 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1q53A9 ILE 92 H 0.00 0.44 -0.11 -0.55 8.25 8.04 1q53A9 ILE 92 HA -0.03 0.04 0.50 -0.75 4.18 3.94 1q53A9 ILE 92 HB -0.15 0.07 0.20 -0.04 1.89 1.97 1q53A9 ILE 92 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.38 1q53A9 ILE 92 HG13 0.00 0.10 0.09 -0.04 1.21 1.36 1q53A9 ILE 92 HG23 -0.16 -0.03 -0.07 -0.04 0.93 0.64 1q53A9 ILE 92 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1q53A9 PHE 93 H 0.06 0.68 -0.20 -0.55 8.34 8.33 1q53A9 PHE 93 HA -0.10 0.03 0.35 -0.75 4.62 4.15 1q53A9 PHE 93 HB2 -0.10 0.19 0.09 -0.04 3.15 3.29 1q53A9 PHE 93 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.03 1q53A9 PHE 93 HD2 0.04 0.00 -0.14 -0.04 7.28 7.13 1q53A9 PHE 93 HE2 0.34 -0.02 -0.09 -0.04 7.38 7.57 1q53A9 PHE 93 HZ 0.42 -0.03 -0.11 -0.04 7.32 7.56 1q53A9 LEU 94 H 0.13 0.60 -0.11 -0.55 8.37 8.44 1q53A9 LEU 94 HA 0.08 -0.01 0.35 -0.75 4.35 4.02 1q53A9 LEU 94 HB2 0.03 -0.06 0.10 -0.04 1.64 1.67 1q53A9 LEU 94 HB3 0.04 0.15 0.17 -0.04 1.64 1.96 1q53A9 LEU 94 HG 0.03 0.20 -0.06 -0.04 1.64 1.77 1q53A9 LEU 94 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1q53A9 LEU 94 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1q53A9 GLY 95 H 0.04 0.21 -0.85 -0.55 8.43 7.29 1q53A9 GLY 95 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1q53A9 GLY 95 HA3 0.01 0.04 0.25 -0.51 4.01 3.80 1q53A9 SER 96 H 0.08 0.66 -0.57 -0.55 8.46 8.09 1q53A9 SER 96 HA 0.05 0.10 0.58 -0.75 4.49 4.47 1q53A9 SER 96 HB2 0.05 -0.13 0.17 -0.04 3.95 3.99 1q53A9 SER 96 HB3 0.01 0.04 -0.04 -0.04 3.93 3.90 1q53A9 LEU 97 H 0.09 0.39 0.01 -0.55 8.37 8.31 1q53A9 LEU 97 HA 0.19 0.12 1.05 -0.75 4.35 4.96 1q53A9 LEU 97 HB2 0.23 0.14 -0.34 -0.04 1.64 1.62 1q53A9 LEU 97 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 1q53A9 LEU 97 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 1q53A9 LEU 97 HD13 0.02 -0.00 0.17 -0.04 0.93 1.08 1q53A9 LEU 97 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.54 1q53A9 ASP 98 H 0.04 0.80 0.42 -0.55 8.40 9.12 1q53A9 ASP 98 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1q53A9 ASP 98 HB2 0.03 -0.05 -0.32 -0.04 2.71 2.32 1q53A9 ASP 98 HB3 -0.05 -0.08 -0.08 -0.04 2.70 2.45 1q53A9 LYS 99 H -0.10 0.07 0.29 -0.55 8.42 8.13 1q53A9 LYS 99 HA -0.08 0.25 0.85 -0.75 4.32 4.59 1q53A9 LYS 99 HB2 -0.16 -0.03 -0.04 -0.04 1.87 1.59 1q53A9 LYS 99 HB3 -0.15 -0.01 -0.06 -0.04 1.79 1.53 1q53A9 LYS 99 HG2 -0.10 0.05 -0.03 -0.04 1.46 1.34 1q53A9 LYS 99 HG3 -0.09 -0.02 -0.55 -0.04 1.46 0.76 1q53A9 LYS 99 HD2 -0.12 0.01 -0.11 -0.04 1.69 1.43 1q53A9 LYS 99 HD3 -0.18 0.10 -0.12 -0.04 1.68 1.45 1q53A9 LYS 99 HE2 -0.33 -0.06 -0.19 -0.04 2.99 2.36 1q53A9 LYS 99 HE3 -0.19 -0.01 -0.10 -0.04 2.99 2.65 1q53A9 VAL 100 H -0.08 0.24 0.07 -0.55 8.24 7.92 1q53A9 VAL 100 HA -0.13 0.43 0.85 -0.75 4.13 4.52 1q53A9 VAL 100 HB -0.12 0.08 0.01 -0.04 2.12 2.05 1q53A9 VAL 100 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.78 1q53A9 VAL 100 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 1q53A9 LEU 101 H -0.08 0.48 0.32 -0.55 8.37 8.54 1q53A9 LEU 101 HA -0.03 0.19 0.96 -0.75 4.35 4.72 1q53A9 LEU 101 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.56 1q53A9 LEU 101 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1q53A9 LEU 101 HG -0.01 -0.02 -0.08 -0.04 1.64 1.48 1q53A9 LEU 101 HD13 -0.02 0.03 0.07 -0.04 0.93 0.97 1q53A9 LEU 101 HD23 -0.09 0.00 -0.36 -0.04 0.89 0.40 1q53A9 VAL 102 H -0.01 0.24 0.16 -0.55 8.24 8.08 1q53A9 VAL 102 HA -0.07 0.31 1.16 -0.75 4.13 4.78 1q53A9 VAL 102 HB 0.10 0.01 0.02 -0.04 2.12 2.21 1q53A9 VAL 102 HG13 0.12 0.00 -0.17 -0.04 0.97 0.89 1q53A9 VAL 102 HG23 0.04 0.00 0.09 -0.04 0.95 1.04 1q53A9 ILE 103 H -0.17 0.82 0.37 -0.55 8.25 8.73 1q53A9 ILE 103 HA 0.01 0.10 0.75 -0.75 4.18 4.28 1q53A9 ILE 103 HB -0.05 -0.03 -0.07 -0.04 1.89 1.70 1q53A9 ILE 103 HG12 -0.02 -0.07 -0.71 -0.04 1.49 0.65 1q53A9 ILE 103 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 1q53A9 ILE 103 HG23 0.00 -0.04 -0.02 -0.04 0.93 0.84 1q53A9 ILE 103 HD13 0.01 0.03 0.18 -0.04 0.88 1.06 1q53A9 ASP 104 H 0.04 0.18 0.21 -0.55 8.40 8.28 1q53A9 ASP 104 HA 0.09 0.09 1.07 -0.75 4.63 5.12 1q53A9 ASP 104 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1q53A9 ASP 104 HB3 0.07 0.02 -0.07 -0.04 2.70 2.68 1q53A9 TYR 105 H 0.13 1.10 0.48 -0.55 8.29 9.44 1q53A9 TYR 105 HA -0.00 0.10 0.84 -0.75 4.56 4.75 1q53A9 TYR 105 HB2 -0.02 0.02 -0.19 -0.04 3.06 2.82 1q53A9 TYR 105 HB3 -0.02 0.00 -0.05 -0.04 2.98 2.88 1q53A9 TYR 105 HD2 -0.01 -0.01 -0.08 -0.04 7.15 7.01 1q53A9 TYR 105 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 1q53A9 LYS 106 H -0.10 0.22 0.13 -0.55 8.42 8.13 1q53A9 LYS 106 HA -0.34 0.21 1.01 -0.75 4.32 4.45 1q53A9 LYS 106 HB2 -0.07 -0.07 -0.09 -0.04 1.87 1.61 1q53A9 LYS 106 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.69 1q53A9 LYS 106 HG2 -0.11 0.06 -0.21 -0.04 1.46 1.16 1q53A9 LYS 106 HG3 -0.09 0.14 0.14 -0.04 1.46 1.60 1q53A9 LYS 106 HD2 -0.03 0.03 -0.18 -0.04 1.69 1.46 1q53A9 LYS 106 HD3 -0.03 -0.08 -0.12 -0.04 1.68 1.41 1q53A9 LYS 106 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1q53A9 LYS 106 HE3 -0.04 0.01 -0.18 -0.04 2.99 2.74 1q53A9 PRO 107 HA -0.20 0.08 0.51 -0.51 4.44 4.32 1q53A9 PRO 107 HB2 -0.08 0.02 0.08 -0.04 2.28 2.26 1q53A9 PRO 107 HB3 -0.13 0.01 0.03 -0.04 2.02 1.89 1q53A9 PRO 107 HG2 -0.11 0.05 0.07 -0.04 2.03 2.00 1q53A9 PRO 107 HG3 -0.17 0.02 0.02 -0.04 2.03 1.87 1q53A9 PRO 107 HD2 -0.19 0.18 0.12 -0.04 3.68 3.74 1q53A9 PRO 107 HD3 -0.42 0.16 0.15 -0.04 3.65 3.49 1q53A9 THR 108 H -0.05 0.28 0.25 -0.55 8.28 8.22 1q53A9 THR 108 HA -0.04 0.10 0.65 -0.75 4.39 4.35 1q53A9 THR 108 HB -0.00 -0.02 0.14 -0.04 4.32 4.40 1q53A9 THR 108 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1q53A9 SER 109 H -0.02 0.16 0.18 -0.55 8.46 8.24 1q53A9 SER 109 HA -0.01 0.09 0.61 -0.75 4.49 4.42 1q53A9 SER 109 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 1q53A9 SER 109 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 1q53A9 VAL 110 H -0.01 0.16 0.17 -0.55 8.24 8.02 1q53A9 VAL 110 HA -0.03 0.17 0.90 -0.75 4.13 4.42 1q53A9 VAL 110 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1q53A9 VAL 110 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.83 1q53A9 VAL 110 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.82 1q53A9 SER 111 H -0.03 0.14 0.13 -0.55 8.46 8.15 1q53A9 SER 111 HA -0.02 0.07 0.48 -0.75 4.49 4.26 1q53A9 SER 111 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.88 1q53A9 SER 111 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1q53A9 LEU 112 H -0.01 0.19 0.12 -0.55 8.37 8.12 1q53A9 LEU 112 HA -0.01 0.24 0.66 -0.75 4.35 4.49 1q53A9 LEU 112 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1q53A9 LEU 112 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1q53A9 LEU 112 HG -0.01 0.19 -0.10 -0.04 1.64 1.68 1q53A9 LEU 112 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1q53A9 LEU 112 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72