============================================================================= 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 -14.900 18.963 23.691 -99.200 -91.000 HIS 13 0.900 -9.223 -3.052 1.246 -99.200 -91.000 PHE 19 1.000 -4.012 -7.265 -15.676 -99.200 -91.000 TYR 35 0.840 -10.791 -1.970 -11.682 -99.200 -91.000 PHE 48 1.000 -9.572 3.330 -10.734 -99.200 -91.000 HIS 49 0.900 -6.217 8.660 -4.601 -99.200 -91.000 TRP 50 1.040 -4.370 5.943 -12.236 -99.200 -91.000 TRP6 50 1.020 -2.939 4.871 -13.759 -99.200 -91.000 HIS 60 0.900 9.634 -5.795 -11.732 -99.200 -91.000 TYR 63 0.840 4.545 -5.520 -5.148 -99.200 -91.000 HIS 65 0.900 0.880 -0.591 -13.703 -99.200 -91.000 PHE 67 1.000 -6.066 -2.812 -10.716 -99.200 -91.000 PHE 71 1.000 -14.030 -0.593 -1.481 -99.200 -91.000 TYR 80 0.840 -16.672 -2.299 -5.687 -99.200 -91.000 HIS 83 0.900 -23.538 -3.548 -7.988 -99.200 -91.000 HIS 86 0.900 -16.519 -6.778 -7.016 -99.200 -91.000 PHE 89 1.000 -15.550 -4.374 -15.025 -99.200 -91.000 PHE 93 1.000 -7.663 -7.592 -13.091 -99.200 -91.000 TYR 105 0.840 -2.212 3.707 3.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q53A17 GLY 1 HA2 -0.04 -0.05 0.17 -0.51 4.01 3.58 1q53A17 GLY 1 HA3 -0.05 -0.08 0.22 -0.51 4.01 3.59 1q53A17 SER 2 H -0.07 0.17 0.13 -0.55 8.46 8.15 1q53A17 SER 2 HA -0.06 0.19 0.97 -0.75 4.49 4.84 1q53A17 SER 2 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 1q53A17 SER 2 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.87 1q53A17 HIS 3 H 0.08 0.09 0.13 -0.55 8.41 8.17 1q53A17 HIS 3 HA 0.00 0.11 0.61 -0.75 4.63 4.60 1q53A17 HIS 3 HB2 0.00 0.01 0.11 -0.04 3.26 3.35 1q53A17 HIS 3 HB3 0.00 -0.02 0.13 -0.04 3.20 3.27 1q53A17 HIS 3 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 1q53A17 HIS 3 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1q53A17 MET 4 H 0.14 0.04 0.14 -0.55 8.47 8.24 1q53A17 MET 4 HA 0.04 0.03 0.34 -0.75 4.52 4.18 1q53A17 MET 4 HB2 0.05 -0.04 0.12 -0.04 2.15 2.24 1q53A17 MET 4 HB3 0.03 0.14 0.05 -0.04 2.03 2.22 1q53A17 MET 4 HG2 0.03 0.00 0.10 -0.04 2.63 2.71 1q53A17 MET 4 HG3 0.05 -0.02 0.10 -0.04 2.56 2.64 1q53A17 MET 4 HE3 0.02 0.02 0.04 -0.04 2.10 2.13 1q53A17 GLU 5 H 0.03 0.04 0.16 -0.55 8.60 8.28 1q53A17 GLU 5 HA 0.03 0.18 0.61 -0.75 4.29 4.35 1q53A17 GLU 5 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1q53A17 GLU 5 HB3 0.02 0.03 -0.08 -0.04 1.99 1.91 1q53A17 GLU 5 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1q53A17 GLU 5 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 1q53A17 GLU 6 H 0.02 0.14 0.14 -0.55 8.60 8.35 1q53A17 GLU 6 HA 0.01 0.18 0.84 -0.75 4.29 4.56 1q53A17 GLU 6 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1q53A17 GLU 6 HB3 0.01 0.03 -0.09 -0.04 1.99 1.91 1q53A17 GLU 6 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 1q53A17 GLU 6 HG3 0.01 0.06 -0.14 -0.04 2.34 2.23 1q53A17 ALA 7 H 0.01 0.19 0.11 -0.55 8.40 8.18 1q53A17 ALA 7 HA 0.02 0.06 0.62 -0.75 4.34 4.28 1q53A17 ALA 7 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1q53A17 LYS 8 H 0.02 0.11 0.24 -0.55 8.42 8.24 1q53A17 LYS 8 HA 0.02 0.20 0.88 -0.75 4.32 4.66 1q53A17 LYS 8 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1q53A17 LYS 8 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1q53A17 LYS 8 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1q53A17 LYS 8 HG3 0.02 0.04 -0.03 -0.04 1.46 1.44 1q53A17 LYS 8 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1q53A17 LYS 8 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1q53A17 LYS 8 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1q53A17 LYS 8 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1q53A17 GLY 9 H 0.03 -0.02 0.17 -0.55 8.43 8.06 1q53A17 GLY 9 HA2 0.04 0.29 0.54 -0.51 4.01 4.37 1q53A17 GLY 9 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1q53A17 PRO 10 HA 0.03 0.04 0.42 -0.51 4.44 4.43 1q53A17 PRO 10 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 1q53A17 PRO 10 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1q53A17 PRO 10 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1q53A17 PRO 10 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1q53A17 PRO 10 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1q53A17 PRO 10 HD3 0.02 0.09 0.28 -0.04 3.65 4.00 1q53A17 VAL 11 H 0.06 0.34 0.26 -0.55 8.24 8.35 1q53A17 VAL 11 HA 0.09 0.25 0.99 -0.75 4.13 4.70 1q53A17 VAL 11 HB 0.12 0.03 0.05 -0.04 2.12 2.27 1q53A17 VAL 11 HG13 0.19 -0.01 -0.23 -0.04 0.97 0.89 1q53A17 VAL 11 HG23 0.08 0.01 -0.08 -0.04 0.95 0.92 1q53A17 LYS 12 H 0.15 0.48 0.32 -0.55 8.42 8.81 1q53A17 LYS 12 HA 0.03 0.13 0.92 -0.75 4.32 4.64 1q53A17 LYS 12 HB2 0.09 0.12 0.13 -0.04 1.87 2.17 1q53A17 LYS 12 HB3 -0.09 -0.03 -0.06 -0.04 1.79 1.56 1q53A17 LYS 12 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1q53A17 LYS 12 HG3 0.01 0.02 -0.21 -0.04 1.46 1.24 1q53A17 LYS 12 HD2 0.05 0.04 -0.32 -0.04 1.69 1.42 1q53A17 LYS 12 HD3 0.11 0.05 -0.00 -0.04 1.68 1.80 1q53A17 LYS 12 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.82 1q53A17 LYS 12 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 1q53A17 HIS 13 H 0.07 0.31 0.14 -0.55 8.41 8.39 1q53A17 HIS 13 HA 0.11 -0.03 1.20 -0.75 4.63 5.16 1q53A17 HIS 13 HB2 0.16 0.09 0.11 -0.04 3.26 3.58 1q53A17 HIS 13 HB3 0.13 -0.09 0.19 -0.04 3.20 3.38 1q53A17 HIS 13 HD2 0.15 -0.03 -0.16 -0.04 6.97 6.89 1q53A17 HIS 13 HE1 0.08 -0.04 -0.13 -0.04 7.75 7.62 1q53A17 VAL 14 H -0.09 0.28 0.17 -0.55 8.24 8.04 1q53A17 VAL 14 HA 0.01 0.12 0.84 -0.75 4.13 4.35 1q53A17 VAL 14 HB 0.04 -0.03 -0.07 -0.04 2.12 2.02 1q53A17 VAL 14 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1q53A17 VAL 14 HG23 0.04 -0.02 -0.23 -0.04 0.95 0.70 1q53A17 LEU 15 H 0.04 0.33 0.18 -0.55 8.37 8.37 1q53A17 LEU 15 HA 0.05 0.28 1.15 -0.75 4.35 5.08 1q53A17 LEU 15 HB2 0.13 -0.04 0.16 -0.04 1.64 1.85 1q53A17 LEU 15 HB3 0.18 0.03 -0.02 -0.04 1.64 1.79 1q53A17 LEU 15 HG 0.10 -0.22 -0.06 -0.04 1.64 1.42 1q53A17 LEU 15 HD13 0.03 0.01 -0.23 -0.04 0.93 0.71 1q53A17 LEU 15 HD23 0.21 0.03 -0.03 -0.04 0.89 1.05 1q53A17 LEU 16 H -0.01 0.68 0.42 -0.55 8.37 8.90 1q53A17 LEU 16 HA -0.10 0.20 1.21 -0.75 4.35 4.91 1q53A17 LEU 16 HB2 0.09 0.00 -0.01 -0.04 1.64 1.68 1q53A17 LEU 16 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.62 1q53A17 LEU 16 HG -0.65 -0.11 -0.06 -0.04 1.64 0.78 1q53A17 LEU 16 HD13 -0.26 -0.03 -0.35 -0.04 0.93 0.25 1q53A17 LEU 16 HD23 -0.04 -0.02 0.18 -0.04 0.89 0.97 1q53A17 ALA 17 H -0.20 0.45 0.35 -0.55 8.40 8.46 1q53A17 ALA 17 HA -0.12 0.28 1.05 -0.75 4.34 4.79 1q53A17 ALA 17 HB3 -0.20 -0.01 -0.02 -0.04 1.41 1.14 1q53A17 SER 18 H -0.08 0.54 0.35 -0.55 8.46 8.73 1q53A17 SER 18 HA 0.08 0.20 1.07 -0.75 4.49 5.08 1q53A17 SER 18 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.89 1q53A17 SER 18 HB3 0.01 -0.13 0.05 -0.04 3.93 3.82 1q53A17 PHE 19 H 0.39 0.16 0.13 -0.55 8.34 8.46 1q53A17 PHE 19 HA 0.12 0.07 0.69 -0.75 4.62 4.74 1q53A17 PHE 19 HB2 0.07 -0.06 0.21 -0.04 3.15 3.33 1q53A17 PHE 19 HB3 0.03 0.11 0.08 -0.04 3.06 3.24 1q53A17 PHE 19 HD2 0.03 0.06 0.06 -0.04 7.28 7.38 1q53A17 PHE 19 HE2 -0.19 0.01 -0.03 -0.04 7.38 7.13 1q53A17 PHE 19 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.12 1q53A17 LYS 20 H 0.10 0.10 0.17 -0.55 8.42 8.24 1q53A17 LYS 20 HA 0.07 0.02 0.29 -0.75 4.32 3.95 1q53A17 LYS 20 HB2 0.05 0.03 -0.08 -0.04 1.87 1.83 1q53A17 LYS 20 HB3 0.07 0.05 -0.17 -0.04 1.79 1.69 1q53A17 LYS 20 HG2 0.04 0.16 -0.04 -0.04 1.46 1.58 1q53A17 LYS 20 HG3 0.04 -0.08 0.11 -0.04 1.46 1.49 1q53A17 LYS 20 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1q53A17 LYS 20 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1q53A17 LYS 20 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 1q53A17 LYS 20 HE3 0.02 0.13 0.03 -0.04 2.99 3.14 1q53A17 ASP 21 H 0.05 0.11 0.14 -0.55 8.40 8.15 1q53A17 ASP 21 HA 0.06 0.10 0.54 -0.75 4.63 4.57 1q53A17 ASP 21 HB2 0.04 -0.01 0.18 -0.04 2.71 2.88 1q53A17 ASP 21 HB3 0.03 0.02 0.08 -0.04 2.70 2.79 1q53A17 GLY 22 H 0.04 0.20 0.16 -0.55 8.43 8.28 1q53A17 GLY 22 HA2 0.02 -0.02 0.29 -0.51 4.01 3.78 1q53A17 GLY 22 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 1q53A17 VAL 23 H 0.06 0.37 0.00 -0.55 8.24 8.12 1q53A17 VAL 23 HA 0.00 0.05 0.61 -0.75 4.13 4.04 1q53A17 VAL 23 HB 0.12 0.09 0.10 -0.04 2.12 2.39 1q53A17 VAL 23 HG13 -0.07 -0.02 -0.05 -0.04 0.97 0.79 1q53A17 VAL 23 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 1q53A17 SER 24 H -0.04 0.12 0.21 -0.55 8.46 8.20 1q53A17 SER 24 HA -0.04 0.16 0.41 -0.75 4.49 4.27 1q53A17 SER 24 HB2 -0.06 -0.20 0.04 -0.04 3.95 3.69 1q53A17 SER 24 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1q53A17 PRO 25 HA -0.14 0.18 0.60 -0.51 4.44 4.57 1q53A17 PRO 25 HB2 -0.03 0.03 0.02 -0.04 2.28 2.27 1q53A17 PRO 25 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 1q53A17 PRO 25 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 1q53A17 PRO 25 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 1q53A17 PRO 25 HD2 -0.03 0.04 0.27 -0.04 3.68 3.91 1q53A17 PRO 25 HD3 -0.03 0.24 0.25 -0.04 3.65 4.08 1q53A17 GLU 26 H -0.05 0.21 0.03 -0.55 8.60 8.24 1q53A17 GLU 26 HA -0.03 0.10 0.37 -0.75 4.29 3.98 1q53A17 GLU 26 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1q53A17 GLU 26 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 1q53A17 GLU 26 HG2 -0.01 0.01 0.06 -0.04 2.34 2.37 1q53A17 GLU 26 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 1q53A17 LYS 27 H -0.10 0.09 -0.64 -0.55 8.42 7.22 1q53A17 LYS 27 HA -0.08 0.11 0.48 -0.75 4.32 4.08 1q53A17 LYS 27 HB2 -0.09 -0.08 0.03 -0.04 1.87 1.68 1q53A17 LYS 27 HB3 -0.15 0.15 -0.05 -0.04 1.79 1.70 1q53A17 LYS 27 HG2 -0.08 -0.01 0.03 -0.04 1.46 1.35 1q53A17 LYS 27 HG3 -0.08 0.02 -0.00 -0.04 1.46 1.37 1q53A17 LYS 27 HD2 -0.11 0.06 -0.05 -0.04 1.69 1.55 1q53A17 LYS 27 HD3 -0.14 -0.04 -0.11 -0.04 1.68 1.36 1q53A17 LYS 27 HE2 -0.15 -0.01 -0.05 -0.04 2.99 2.74 1q53A17 LYS 27 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1q53A17 ILE 28 H -0.22 0.24 -0.25 -0.55 8.25 7.47 1q53A17 ILE 28 HA -0.46 0.07 0.42 -0.75 4.18 3.46 1q53A17 ILE 28 HB -0.25 0.15 0.24 -0.04 1.89 2.00 1q53A17 ILE 28 HG12 -1.66 -0.02 0.04 -0.04 1.49 -0.18 1q53A17 ILE 28 HG13 -0.50 0.20 0.15 -0.04 1.21 1.02 1q53A17 ILE 28 HG23 -0.35 -0.02 -0.05 -0.04 0.93 0.47 1q53A17 ILE 28 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.58 1q53A17 GLU 29 H -0.08 0.45 -0.13 -0.55 8.60 8.30 1q53A17 GLU 29 HA 0.04 0.04 0.44 -0.75 4.29 4.05 1q53A17 GLU 29 HB2 0.06 -0.01 0.05 -0.04 2.09 2.14 1q53A17 GLU 29 HB3 0.02 0.00 0.08 -0.04 1.99 2.06 1q53A17 GLU 29 HG2 -0.03 -0.04 0.15 -0.04 2.34 2.39 1q53A17 GLU 29 HG3 -0.00 0.13 -0.04 -0.04 2.34 2.39 1q53A17 GLU 30 H -0.04 0.25 -0.52 -0.55 8.60 7.74 1q53A17 GLU 30 HA 0.01 0.04 0.42 -0.75 4.29 4.01 1q53A17 GLU 30 HB2 -0.05 0.04 0.24 -0.04 2.09 2.28 1q53A17 GLU 30 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.88 1q53A17 GLU 30 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1q53A17 GLU 30 HG3 -0.02 0.10 0.03 -0.04 2.34 2.40 1q53A17 LEU 31 H -0.01 0.43 -0.31 -0.55 8.37 7.94 1q53A17 LEU 31 HA 0.03 0.05 0.51 -0.75 4.35 4.19 1q53A17 LEU 31 HB2 0.01 0.16 0.20 -0.04 1.64 1.98 1q53A17 LEU 31 HB3 0.28 -0.01 0.01 -0.04 1.64 1.88 1q53A17 LEU 31 HG -0.13 0.02 -0.02 -0.04 1.64 1.48 1q53A17 LEU 31 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1q53A17 LEU 31 HD23 -0.18 0.03 -0.05 -0.04 0.89 0.66 1q53A17 ILE 32 H 0.13 0.45 -0.04 -0.55 8.25 8.24 1q53A17 ILE 32 HA 0.21 0.02 0.39 -0.75 4.18 4.05 1q53A17 ILE 32 HB 0.13 0.08 0.17 -0.04 1.89 2.23 1q53A17 ILE 32 HG12 0.13 -0.02 0.02 -0.04 1.49 1.58 1q53A17 ILE 32 HG13 0.18 0.11 0.09 -0.04 1.21 1.55 1q53A17 ILE 32 HG23 0.17 -0.00 -0.10 -0.04 0.93 0.95 1q53A17 ILE 32 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.60 1q53A17 LYS 33 H 0.10 0.57 -0.22 -0.55 8.42 8.31 1q53A17 LYS 33 HA 0.09 0.02 0.39 -0.75 4.32 4.07 1q53A17 LYS 33 HB2 0.07 -0.05 0.08 -0.04 1.87 1.93 1q53A17 LYS 33 HB3 0.07 0.20 0.15 -0.04 1.79 2.17 1q53A17 LYS 33 HG2 0.04 0.29 0.01 -0.04 1.46 1.76 1q53A17 LYS 33 HG3 0.03 -0.06 -0.32 -0.04 1.46 1.08 1q53A17 LYS 33 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1q53A17 LYS 33 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1q53A17 LYS 33 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1q53A17 LYS 33 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 1q53A17 GLY 34 H 0.07 0.28 -0.55 -0.55 8.43 7.68 1q53A17 GLY 34 HA2 0.04 0.03 0.53 -0.51 4.01 4.09 1q53A17 GLY 34 HA3 0.09 0.08 0.35 -0.51 4.01 4.02 1q53A17 TYR 35 H 0.15 1.11 0.18 -0.55 8.29 9.18 1q53A17 TYR 35 HA -0.11 -0.02 0.34 -0.75 4.56 4.01 1q53A17 TYR 35 HB2 -0.15 0.15 0.21 -0.04 3.06 3.23 1q53A17 TYR 35 HB3 -0.83 0.01 -0.04 -0.04 2.98 2.08 1q53A17 TYR 35 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 1q53A17 TYR 35 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 1q53A17 ALA 36 H -0.31 0.46 -0.39 -0.55 8.40 7.61 1q53A17 ALA 36 HA -0.53 0.01 0.39 -0.75 4.34 3.45 1q53A17 ALA 36 HB3 -0.16 0.05 0.06 -0.04 1.41 1.32 1q53A17 ASN 37 H -0.08 0.36 -0.15 -0.55 8.53 8.11 1q53A17 ASN 37 HA -0.04 0.03 0.45 -0.75 4.76 4.44 1q53A17 ASN 37 HB2 -0.01 0.11 0.24 -0.04 2.88 3.17 1q53A17 ASN 37 HB3 -0.01 0.01 0.11 -0.04 2.79 2.87 1q53A17 ASN 37 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 1q53A17 ASN 37 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1q53A17 LEU 38 H -0.11 0.81 -0.07 -0.55 8.37 8.46 1q53A17 LEU 38 HA -0.13 -0.01 0.46 -0.75 4.35 3.92 1q53A17 LEU 38 HB2 -0.36 -0.02 -0.04 -0.04 1.64 1.17 1q53A17 LEU 38 HB3 -0.38 0.09 0.04 -0.04 1.64 1.35 1q53A17 LEU 38 HG -0.32 -0.07 0.00 -0.04 1.64 1.21 1q53A17 LEU 38 HD13 -0.71 0.00 -0.04 -0.04 0.93 0.14 1q53A17 LEU 38 HD23 -0.91 0.00 -0.09 -0.04 0.89 -0.15 1q53A17 VAL 39 H -0.11 0.70 -0.17 -0.55 8.24 8.12 1q53A17 VAL 39 HA 0.01 -0.00 0.38 -0.75 4.13 3.77 1q53A17 VAL 39 HB -0.09 0.10 0.16 -0.04 2.12 2.25 1q53A17 VAL 39 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 1q53A17 VAL 39 HG23 0.10 -0.08 -0.09 -0.04 0.95 0.84 1q53A17 ASN 40 H -0.05 0.30 -0.37 -0.55 8.53 7.86 1q53A17 ASN 40 HA -0.02 0.06 0.39 -0.75 4.76 4.44 1q53A17 ASN 40 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 1q53A17 ASN 40 HB3 -0.02 0.10 0.14 -0.04 2.79 2.96 1q53A17 ASN 40 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1q53A17 ASN 40 HD22 -0.00 -0.07 -0.04 -0.04 7.74 7.58 1q53A17 LEU 41 H -0.04 0.25 -0.31 -0.55 8.37 7.72 1q53A17 LEU 41 HA -0.01 0.02 0.46 -0.75 4.35 4.06 1q53A17 LEU 41 HB2 -0.05 0.02 0.22 -0.04 1.64 1.79 1q53A17 LEU 41 HB3 -0.02 -0.11 -0.00 -0.04 1.64 1.47 1q53A17 LEU 41 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1q53A17 LEU 41 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1q53A17 LEU 41 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1q53A17 ILE 42 H -0.05 0.61 0.05 -0.55 8.25 8.31 1q53A17 ILE 42 HA -0.11 -0.18 0.32 -0.75 4.18 3.45 1q53A17 ILE 42 HB 0.02 0.12 0.04 -0.04 1.89 2.02 1q53A17 ILE 42 HG12 -0.08 0.12 0.10 -0.04 1.49 1.59 1q53A17 ILE 42 HG13 0.06 -0.06 -0.05 -0.04 1.21 1.12 1q53A17 ILE 42 HG23 0.01 -0.04 -0.23 -0.04 0.93 0.63 1q53A17 ILE 42 HD13 -0.25 -0.05 0.01 -0.04 0.88 0.55 1q53A17 GLU 43 H -0.06 -0.05 0.19 -0.55 8.60 8.13 1q53A17 GLU 43 HA -0.01 0.17 0.41 -0.75 4.29 4.11 1q53A17 GLU 43 HB2 0.02 -0.08 0.21 -0.04 2.09 2.19 1q53A17 GLU 43 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1q53A17 GLU 43 HG2 0.01 0.12 0.11 -0.04 2.34 2.54 1q53A17 GLU 43 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1q53A17 PRO 44 HA -0.00 0.07 0.53 -0.51 4.44 4.53 1q53A17 PRO 44 HB2 0.03 -0.03 0.11 -0.04 2.28 2.35 1q53A17 PRO 44 HB3 0.02 -0.03 0.07 -0.04 2.02 2.05 1q53A17 PRO 44 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1q53A17 PRO 44 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1q53A17 PRO 44 HD2 -0.14 -0.00 -0.06 -0.04 3.68 3.44 1q53A17 PRO 44 HD3 -0.03 0.05 0.16 -0.04 3.65 3.79 1q53A17 MET 45 H -0.03 0.47 0.30 -0.55 8.47 8.67 1q53A17 MET 45 HA -0.12 0.01 0.70 -0.75 4.52 4.35 1q53A17 MET 45 HB2 -0.04 0.40 -0.21 -0.04 2.15 2.27 1q53A17 MET 45 HB3 -0.05 -0.06 -0.17 -0.04 2.03 1.71 1q53A17 MET 45 HG2 -0.10 0.03 -0.12 -0.04 2.63 2.41 1q53A17 MET 45 HG3 -0.03 0.07 0.07 -0.04 2.56 2.63 1q53A17 MET 45 HE3 -0.13 -0.02 -0.02 -0.04 2.10 1.89 1q53A17 LYS 46 H -0.15 0.18 0.17 -0.55 8.42 8.07 1q53A17 LYS 46 HA -0.05 0.17 0.85 -0.75 4.32 4.53 1q53A17 LYS 46 HB2 -0.17 0.00 0.14 -0.04 1.87 1.81 1q53A17 LYS 46 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.60 1q53A17 LYS 46 HG2 -0.05 -0.02 -0.13 -0.04 1.46 1.22 1q53A17 LYS 46 HG3 -0.05 -0.14 -0.70 -0.04 1.46 0.53 1q53A17 LYS 46 HD2 0.00 -0.04 -0.26 -0.04 1.69 1.35 1q53A17 LYS 46 HD3 -0.02 0.09 -0.06 -0.04 1.68 1.64 1q53A17 LYS 46 HE2 0.00 -0.02 -0.36 -0.04 2.99 2.56 1q53A17 LYS 46 HE3 0.02 -0.18 -0.10 -0.04 2.99 2.69 1q53A17 ALA 47 H -0.13 0.20 0.26 -0.55 8.40 8.17 1q53A17 ALA 47 HA -0.02 0.13 0.44 -0.75 4.34 4.13 1q53A17 ALA 47 HB3 -0.12 0.01 -0.16 -0.04 1.41 1.10 1q53A17 PHE 48 H 0.12 0.20 0.12 -0.55 8.34 8.23 1q53A17 PHE 48 HA -0.07 0.18 0.96 -0.75 4.62 4.94 1q53A17 PHE 48 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 1q53A17 PHE 48 HB3 0.04 -0.02 0.18 -0.04 3.06 3.22 1q53A17 PHE 48 HD2 0.05 -0.03 -0.09 -0.04 7.28 7.17 1q53A17 PHE 48 HE2 -0.42 -0.05 -0.06 -0.04 7.38 6.81 1q53A17 PHE 48 HZ -0.44 -0.06 -0.00 -0.04 7.32 6.77 1q53A17 HIS 49 H -0.28 0.39 0.31 -0.55 8.41 8.29 1q53A17 HIS 49 HA 0.04 0.16 0.91 -0.75 4.63 4.99 1q53A17 HIS 49 HB2 -0.13 0.03 0.07 -0.04 3.26 3.19 1q53A17 HIS 49 HB3 -0.10 0.10 0.05 -0.04 3.20 3.21 1q53A17 HIS 49 HD2 0.06 -0.05 0.13 -0.04 6.97 7.07 1q53A17 HIS 49 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.63 1q53A17 TRP 50 H 0.34 0.11 0.20 -0.55 7.97 8.08 1q53A17 TRP 50 HA -0.06 0.23 0.91 -0.75 4.62 4.94 1q53A17 TRP 50 HB2 0.05 0.01 0.11 -0.04 3.23 3.36 1q53A17 TRP 50 HB3 0.03 -0.06 0.08 -0.04 3.23 3.23 1q53A17 TRP 50 HD1 0.16 0.04 -0.19 -0.04 7.22 7.19 1q53A17 TRP 50 HE1 0.24 0.03 -0.06 -0.04 10.20 10.37 1q53A17 TRP 50 HE3 0.10 -0.10 0.04 -0.04 7.59 7.58 1q53A17 TRP 50 HZ2 0.12 0.01 -0.03 -0.04 7.44 7.49 1q53A17 TRP 50 HZ3 0.13 -0.00 0.01 -0.04 7.13 7.22 1q53A17 TRP 50 HH2 0.04 -0.01 -0.01 -0.04 7.19 7.18 1q53A17 GLY 51 H 0.20 0.11 0.07 -0.55 8.43 8.25 1q53A17 GLY 51 HA2 0.05 0.07 0.42 -0.51 4.01 4.05 1q53A17 GLY 51 HA3 -0.02 0.09 0.41 -0.51 4.01 3.98 1q53A17 LYS 52 H 0.21 0.18 0.14 -0.55 8.42 8.39 1q53A17 LYS 52 HA 0.02 0.16 1.04 -0.75 4.32 4.79 1q53A17 LYS 52 HB2 0.18 0.13 0.14 -0.04 1.87 2.27 1q53A17 LYS 52 HB3 0.64 -0.07 0.06 -0.04 1.79 2.38 1q53A17 LYS 52 HG2 0.26 -0.06 0.05 -0.04 1.46 1.66 1q53A17 LYS 52 HG3 0.10 0.03 -0.30 -0.04 1.46 1.24 1q53A17 LYS 52 HD2 0.34 -0.02 -0.00 -0.04 1.69 1.97 1q53A17 LYS 52 HD3 0.10 -0.03 -0.05 -0.04 1.68 1.67 1q53A17 LYS 52 HE2 0.03 0.19 -0.09 -0.04 2.99 3.09 1q53A17 LYS 52 HE3 0.29 -0.01 0.01 -0.04 2.99 3.24 1q53A17 ASP 53 H -0.18 0.22 0.08 -0.55 8.40 7.97 1q53A17 ASP 53 HA -0.08 0.05 0.41 -0.75 4.63 4.27 1q53A17 ASP 53 HB2 -0.11 0.08 -0.00 -0.04 2.71 2.64 1q53A17 ASP 53 HB3 -0.13 -0.04 0.01 -0.04 2.70 2.51 1q53A17 VAL 54 H -0.05 0.10 0.16 -0.55 8.24 7.90 1q53A17 VAL 54 HA -0.02 0.12 0.53 -0.75 4.13 4.00 1q53A17 VAL 54 HB -0.02 0.02 0.03 -0.04 2.12 2.10 1q53A17 VAL 54 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 1q53A17 VAL 54 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1q53A17 SER 55 H -0.02 0.14 0.11 -0.55 8.46 8.15 1q53A17 SER 55 HA -0.02 0.02 0.33 -0.75 4.49 4.07 1q53A17 SER 55 HB2 -0.01 0.02 0.20 -0.04 3.95 4.11 1q53A17 SER 55 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 1q53A17 ILE 56 H -0.02 0.14 0.19 -0.55 8.25 8.00 1q53A17 ILE 56 HA -0.01 0.19 0.66 -0.75 4.18 4.27 1q53A17 ILE 56 HB -0.02 0.15 0.09 -0.04 1.89 2.06 1q53A17 ILE 56 HG12 -0.01 0.17 0.13 -0.04 1.49 1.75 1q53A17 ILE 56 HG13 -0.00 -0.06 0.18 -0.04 1.21 1.29 1q53A17 ILE 56 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.74 1q53A17 ILE 56 HD13 -0.03 0.00 0.01 -0.04 0.88 0.83 1q53A17 GLU 57 H 0.00 0.02 -0.57 -0.55 8.60 7.51 1q53A17 GLU 57 HA 0.01 0.02 0.30 -0.75 4.29 3.87 1q53A17 GLU 57 HB2 0.01 0.14 -0.43 -0.04 2.09 1.77 1q53A17 GLU 57 HB3 0.01 0.04 0.06 -0.04 1.99 2.07 1q53A17 GLU 57 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.26 1q53A17 GLU 57 HG3 0.00 0.02 -0.09 -0.04 2.34 2.24 1q53A17 ASN 58 H 0.03 0.70 0.05 -0.55 8.53 8.77 1q53A17 ASN 58 HA 0.10 0.00 0.34 -0.75 4.76 4.45 1q53A17 ASN 58 HB2 0.03 0.08 -0.30 -0.04 2.88 2.64 1q53A17 ASN 58 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 1q53A17 ASN 58 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1q53A17 ASN 58 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1q53A17 LEU 59 H 0.12 0.08 -0.16 -0.55 8.37 7.86 1q53A17 LEU 59 HA 0.00 0.13 0.53 -0.75 4.35 4.25 1q53A17 LEU 59 HB2 0.01 0.07 -0.28 -0.04 1.64 1.40 1q53A17 LEU 59 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 1q53A17 LEU 59 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 1q53A17 LEU 59 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1q53A17 LEU 59 HD23 -0.00 0.01 0.10 -0.04 0.89 0.96 1q53A17 HIS 60 H -0.11 0.34 0.06 -0.55 8.41 8.15 1q53A17 HIS 60 HA 0.03 0.16 0.78 -0.75 4.63 4.85 1q53A17 HIS 60 HB2 0.07 -0.17 0.11 -0.04 3.26 3.22 1q53A17 HIS 60 HB3 0.00 0.08 -0.20 -0.04 3.20 3.04 1q53A17 HIS 60 HD2 0.01 -0.08 -0.10 -0.04 6.97 6.76 1q53A17 HIS 60 HE1 0.04 0.07 -0.09 -0.04 7.75 7.73 1q53A17 GLN 61 H 0.29 0.14 0.13 -0.55 8.47 8.49 1q53A17 GLN 61 HA -0.01 0.20 0.60 -0.75 4.36 4.40 1q53A17 GLN 61 HB2 0.28 -0.04 0.07 -0.04 2.15 2.42 1q53A17 GLN 61 HB3 0.04 0.06 -0.09 -0.04 2.02 1.99 1q53A17 GLN 61 HG2 0.04 0.03 -0.01 -0.04 2.40 2.42 1q53A17 GLN 61 HG3 0.02 0.05 0.05 -0.04 2.39 2.46 1q53A17 GLN 61 HE21 0.02 -0.02 -0.37 -0.04 6.97 6.55 1q53A17 GLN 61 HE22 0.03 0.04 -0.16 -0.04 7.69 7.56 1q53A17 GLY 62 H 0.39 -0.23 -0.05 -0.55 8.43 7.99 1q53A17 GLY 62 HA2 0.33 0.02 0.16 -0.51 4.01 4.01 1q53A17 GLY 62 HA3 0.10 0.29 0.82 -0.51 4.01 4.71 1q53A17 TYR 63 H 0.43 -0.12 0.12 -0.55 8.29 8.17 1q53A17 TYR 63 HA -0.00 0.19 0.48 -0.75 4.56 4.48 1q53A17 TYR 63 HB2 -0.01 -0.11 0.12 -0.04 3.06 3.01 1q53A17 TYR 63 HB3 -0.05 0.10 -0.11 -0.04 2.98 2.89 1q53A17 TYR 63 HD2 0.00 -0.15 0.01 -0.04 7.15 6.97 1q53A17 TYR 63 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 1q53A17 THR 64 H 0.06 -0.05 -0.04 -0.55 8.28 7.71 1q53A17 THR 64 HA -0.10 -0.02 0.40 -0.75 4.39 3.91 1q53A17 THR 64 HB 0.21 -0.03 0.07 -0.04 4.32 4.53 1q53A17 THR 64 HG23 0.12 0.02 -0.41 -0.04 1.22 0.91 1q53A17 HIS 65 H 0.05 1.25 0.51 -0.55 8.41 9.68 1q53A17 HIS 65 HA -0.03 -0.01 0.62 -0.75 4.63 4.45 1q53A17 HIS 65 HB2 -0.16 0.01 -0.02 -0.04 3.26 3.05 1q53A17 HIS 65 HB3 -0.21 -0.02 0.14 -0.04 3.20 3.07 1q53A17 HIS 65 HD2 0.14 -0.10 0.07 -0.04 6.97 7.03 1q53A17 HIS 65 HE1 0.06 -0.06 0.00 -0.04 7.75 7.70 1q53A17 ILE 66 H -0.09 0.44 0.32 -0.55 8.25 8.36 1q53A17 ILE 66 HA -0.25 0.11 1.09 -0.75 4.18 4.38 1q53A17 ILE 66 HB -0.04 0.11 0.05 -0.04 1.89 1.96 1q53A17 ILE 66 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.37 1q53A17 ILE 66 HG13 -0.07 -0.05 0.22 -0.04 1.21 1.26 1q53A17 ILE 66 HG23 0.06 0.04 -0.22 -0.04 0.93 0.76 1q53A17 ILE 66 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.65 1q53A17 PHE 67 H -0.16 0.43 0.24 -0.55 8.34 8.30 1q53A17 PHE 67 HA -0.33 0.15 0.90 -0.75 4.62 4.58 1q53A17 PHE 67 HB2 -0.12 -0.02 0.14 -0.04 3.15 3.11 1q53A17 PHE 67 HB3 -0.26 0.02 -0.04 -0.04 3.06 2.74 1q53A17 PHE 67 HD2 -0.28 0.04 -0.08 -0.04 7.28 6.93 1q53A17 PHE 67 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.20 1q53A17 PHE 67 HZ 0.54 -0.01 -0.07 -0.04 7.32 7.74 1q53A17 GLU 68 H -0.21 0.28 0.10 -0.55 8.60 8.22 1q53A17 GLU 68 HA -0.03 0.45 1.05 -0.75 4.29 5.01 1q53A17 GLU 68 HB2 -0.10 -0.00 -0.07 -0.04 2.09 1.88 1q53A17 GLU 68 HB3 -0.11 -0.07 0.09 -0.04 1.99 1.86 1q53A17 GLU 68 HG2 -0.06 -0.06 -0.20 -0.04 2.34 1.97 1q53A17 GLU 68 HG3 -0.07 0.09 -0.13 -0.04 2.34 2.19 1q53A17 SER 69 H -0.02 0.38 0.27 -0.55 8.46 8.54 1q53A17 SER 69 HA -0.29 0.20 1.06 -0.75 4.49 4.72 1q53A17 SER 69 HB2 0.04 0.02 0.00 -0.04 3.95 3.97 1q53A17 SER 69 HB3 -0.52 -0.04 -0.02 -0.04 3.93 3.31 1q53A17 THR 70 H -0.42 0.29 0.29 -0.55 8.28 7.90 1q53A17 THR 70 HA -0.28 0.27 1.02 -0.75 4.39 4.65 1q53A17 THR 70 HB -0.19 -0.10 0.26 -0.04 4.32 4.25 1q53A17 THR 70 HG23 -0.07 0.02 -0.04 -0.04 1.22 1.09 1q53A17 PHE 71 H -0.05 0.37 0.24 -0.55 8.34 8.36 1q53A17 PHE 71 HA -0.08 0.21 0.84 -0.75 4.62 4.84 1q53A17 PHE 71 HB2 -0.03 0.01 -0.15 -0.04 3.15 2.94 1q53A17 PHE 71 HB3 -0.06 -0.13 0.00 -0.04 3.06 2.83 1q53A17 PHE 71 HD2 -0.17 0.01 -0.13 -0.04 7.28 6.95 1q53A17 PHE 71 HE2 -0.65 0.05 -0.09 -0.04 7.38 6.65 1q53A17 PHE 71 HZ 0.02 0.02 -0.11 -0.04 7.32 7.22 1q53A17 GLU 72 H 0.13 0.10 0.11 -0.55 8.60 8.40 1q53A17 GLU 72 HA 0.05 0.17 0.67 -0.75 4.29 4.43 1q53A17 GLU 72 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 1q53A17 GLU 72 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 1q53A17 GLU 72 HG2 0.03 -0.01 0.00 -0.04 2.34 2.31 1q53A17 GLU 72 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1q53A17 SER 73 H 0.05 0.09 0.18 -0.55 8.46 8.24 1q53A17 SER 73 HA 0.05 0.32 0.68 -0.75 4.49 4.78 1q53A17 SER 73 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.90 1q53A17 SER 73 HB3 0.01 -0.17 0.11 -0.04 3.93 3.85 1q53A17 LYS 74 H 0.02 0.28 0.14 -0.55 8.42 8.31 1q53A17 LYS 74 HA -0.03 0.12 0.39 -0.75 4.32 4.05 1q53A17 LYS 74 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 1q53A17 LYS 74 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1q53A17 LYS 74 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 1q53A17 LYS 74 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 1q53A17 LYS 74 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 1q53A17 LYS 74 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1q53A17 LYS 74 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1q53A17 LYS 74 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1q53A17 GLU 75 H -0.01 0.06 -0.26 -0.55 8.60 7.85 1q53A17 GLU 75 HA -0.03 0.16 0.43 -0.75 4.29 4.09 1q53A17 GLU 75 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 1q53A17 GLU 75 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 1q53A17 GLU 75 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 1q53A17 GLU 75 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 1q53A17 ALA 76 H -0.02 0.07 -0.26 -0.55 8.40 7.64 1q53A17 ALA 76 HA -0.02 0.12 0.44 -0.75 4.34 4.12 1q53A17 ALA 76 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1q53A17 VAL 77 H -0.16 0.32 -0.28 -0.55 8.24 7.56 1q53A17 VAL 77 HA -0.59 0.05 0.34 -0.75 4.13 3.17 1q53A17 VAL 77 HB -0.22 0.26 0.13 -0.04 2.12 2.25 1q53A17 VAL 77 HG13 -0.39 0.01 -0.10 -0.04 0.97 0.45 1q53A17 VAL 77 HG23 -0.52 0.01 -0.04 -0.04 0.95 0.36 1q53A17 ALA 78 H -0.11 0.33 -0.32 -0.55 8.40 7.76 1q53A17 ALA 78 HA -0.10 0.05 0.36 -0.75 4.34 3.89 1q53A17 ALA 78 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 1q53A17 GLU 79 H -0.05 0.27 -0.34 -0.55 8.60 7.93 1q53A17 GLU 79 HA -0.01 0.04 0.45 -0.75 4.29 4.03 1q53A17 GLU 79 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.22 1q53A17 GLU 79 HB3 0.03 0.07 0.11 -0.04 1.99 2.15 1q53A17 GLU 79 HG2 0.07 -0.01 0.03 -0.04 2.34 2.39 1q53A17 GLU 79 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1q53A17 TYR 80 H -0.01 0.49 -0.01 -0.55 8.29 8.21 1q53A17 TYR 80 HA -0.12 0.03 0.52 -0.75 4.56 4.24 1q53A17 TYR 80 HB2 -0.12 0.01 0.10 -0.04 3.06 3.01 1q53A17 TYR 80 HB3 -0.36 0.06 0.14 -0.04 2.98 2.77 1q53A17 TYR 80 HD2 -0.14 -0.00 -0.03 -0.04 7.15 6.93 1q53A17 TYR 80 HE2 0.21 -0.01 -0.06 -0.04 6.85 6.95 1q53A17 ILE 81 H -0.22 0.72 -0.08 -0.55 8.25 8.12 1q53A17 ILE 81 HA -1.09 0.04 0.47 -0.75 4.18 2.84 1q53A17 ILE 81 HB -0.16 -0.00 0.07 -0.04 1.89 1.75 1q53A17 ILE 81 HG12 -0.26 0.06 -0.00 -0.04 1.49 1.25 1q53A17 ILE 81 HG13 -0.17 -0.11 -0.15 -0.04 1.21 0.74 1q53A17 ILE 81 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1q53A17 ILE 81 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1q53A17 ALA 82 H -0.12 0.42 -0.26 -0.55 8.40 7.90 1q53A17 ALA 82 HA -0.05 0.02 0.50 -0.75 4.34 4.06 1q53A17 ALA 82 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.44 1q53A17 HIS 83 H -0.00 0.35 -0.25 -0.55 8.41 7.97 1q53A17 HIS 83 HA -0.04 0.02 0.38 -0.75 4.63 4.25 1q53A17 HIS 83 HB2 -0.10 0.20 0.27 -0.04 3.26 3.59 1q53A17 HIS 83 HB3 -0.11 -0.20 0.06 -0.04 3.20 2.91 1q53A17 HIS 83 HD2 0.01 0.06 0.07 -0.04 6.97 7.06 1q53A17 HIS 83 HE1 0.00 0.02 0.05 -0.04 7.75 7.78 1q53A17 PRO 84 HA 0.00 0.20 0.61 -0.51 4.44 4.74 1q53A17 PRO 84 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 1q53A17 PRO 84 HB3 -0.05 0.09 0.13 -0.04 2.02 2.14 1q53A17 PRO 84 HG2 -0.17 0.01 0.13 -0.04 2.03 1.95 1q53A17 PRO 84 HG3 -0.16 0.08 0.11 -0.04 2.03 2.02 1q53A17 PRO 84 HD2 -0.92 0.02 0.27 -0.04 3.68 3.02 1q53A17 PRO 84 HD3 -0.37 0.21 0.23 -0.04 3.65 3.67 1q53A17 ALA 85 H 0.10 0.19 0.03 -0.55 8.40 8.18 1q53A17 ALA 85 HA 0.09 0.08 0.38 -0.75 4.34 4.14 1q53A17 ALA 85 HB3 0.14 0.03 0.07 -0.04 1.41 1.62 1q53A17 HIS 86 H 0.17 0.11 -0.43 -0.55 8.41 7.71 1q53A17 HIS 86 HA -0.21 0.04 0.48 -0.75 4.63 4.18 1q53A17 HIS 86 HB2 -0.63 -0.05 0.04 -0.04 3.26 2.59 1q53A17 HIS 86 HB3 -0.31 0.13 0.08 -0.04 3.20 3.05 1q53A17 HIS 86 HD2 -0.81 -0.05 -0.08 -0.04 6.97 5.98 1q53A17 HIS 86 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.56 1q53A17 VAL 87 H 0.15 0.39 -0.25 -0.55 8.24 7.99 1q53A17 VAL 87 HA 0.06 0.02 0.39 -0.75 4.13 3.84 1q53A17 VAL 87 HB 0.06 -0.02 0.28 -0.04 2.12 2.39 1q53A17 VAL 87 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 1q53A17 VAL 87 HG23 0.10 0.06 0.00 -0.04 0.95 1.07 1q53A17 GLU 88 H 0.06 0.78 -0.19 -0.55 8.60 8.70 1q53A17 GLU 88 HA 0.03 0.02 0.36 -0.75 4.29 3.94 1q53A17 GLU 88 HB2 0.07 0.10 0.10 -0.04 2.09 2.32 1q53A17 GLU 88 HB3 0.16 0.07 0.07 -0.04 1.99 2.25 1q53A17 GLU 88 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 1q53A17 GLU 88 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1q53A17 PHE 89 H 0.24 0.39 -0.25 -0.55 8.34 8.17 1q53A17 PHE 89 HA -0.07 0.01 0.42 -0.75 4.62 4.22 1q53A17 PHE 89 HB2 -0.20 0.16 0.24 -0.04 3.15 3.31 1q53A17 PHE 89 HB3 -0.22 -0.03 -0.03 -0.04 3.06 2.74 1q53A17 PHE 89 HD2 -0.28 0.03 0.01 -0.04 7.28 7.01 1q53A17 PHE 89 HE2 -0.19 -0.03 -0.05 -0.04 7.38 7.08 1q53A17 PHE 89 HZ -0.11 -0.01 -0.06 -0.04 7.32 7.09 1q53A17 ALA 90 H -0.12 0.80 -0.02 -0.55 8.40 8.51 1q53A17 ALA 90 HA 0.00 -0.04 0.37 -0.75 4.34 3.91 1q53A17 ALA 90 HB3 -0.19 0.05 0.05 -0.04 1.41 1.28 1q53A17 THR 91 H -0.00 0.72 -0.28 -0.55 8.28 8.17 1q53A17 THR 91 HA 0.02 -0.00 0.38 -0.75 4.39 4.03 1q53A17 THR 91 HB 0.00 0.13 0.16 -0.04 4.32 4.57 1q53A17 THR 91 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 1q53A17 ILE 92 H -0.01 0.47 -0.22 -0.55 8.25 7.94 1q53A17 ILE 92 HA -0.02 0.04 0.48 -0.75 4.18 3.92 1q53A17 ILE 92 HB -0.15 0.09 0.23 -0.04 1.89 2.02 1q53A17 ILE 92 HG12 -0.08 -0.06 0.01 -0.04 1.49 1.32 1q53A17 ILE 92 HG13 -0.06 0.06 0.03 -0.04 1.21 1.21 1q53A17 ILE 92 HG23 -0.15 -0.03 -0.14 -0.04 0.93 0.57 1q53A17 ILE 92 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.55 1q53A17 PHE 93 H 0.13 0.85 0.03 -0.55 8.34 8.80 1q53A17 PHE 93 HA 0.02 0.02 0.36 -0.75 4.62 4.27 1q53A17 PHE 93 HB2 -0.01 0.12 0.06 -0.04 3.15 3.27 1q53A17 PHE 93 HB3 -0.00 0.02 0.05 -0.04 3.06 3.09 1q53A17 PHE 93 HD2 -0.00 0.02 -0.18 -0.04 7.28 7.07 1q53A17 PHE 93 HE2 -0.26 -0.04 -0.11 -0.04 7.38 6.94 1q53A17 PHE 93 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.36 1q53A17 LEU 94 H 0.14 1.04 0.04 -0.55 8.37 9.05 1q53A17 LEU 94 HA 0.09 -0.05 0.31 -0.75 4.35 3.94 1q53A17 LEU 94 HB2 0.02 -0.09 0.04 -0.04 1.64 1.57 1q53A17 LEU 94 HB3 0.03 0.07 0.10 -0.04 1.64 1.79 1q53A17 LEU 94 HG 0.03 0.16 0.01 -0.04 1.64 1.80 1q53A17 LEU 94 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.67 1q53A17 LEU 94 HD23 0.01 -0.04 -0.23 -0.04 0.89 0.59 1q53A17 GLY 95 H 0.06 0.23 -0.81 -0.55 8.43 7.36 1q53A17 GLY 95 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 1q53A17 GLY 95 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 1q53A17 SER 96 H 0.06 0.40 -0.37 -0.55 8.46 7.99 1q53A17 SER 96 HA 0.04 0.20 0.91 -0.75 4.49 4.88 1q53A17 SER 96 HB2 0.03 0.01 0.15 -0.04 3.95 4.09 1q53A17 SER 96 HB3 0.05 -0.10 0.12 -0.04 3.93 3.96 1q53A17 LEU 97 H 0.06 0.41 -0.22 -0.55 8.37 8.07 1q53A17 LEU 97 HA 0.04 0.04 1.01 -0.75 4.35 4.69 1q53A17 LEU 97 HB2 0.23 0.06 -0.19 -0.04 1.64 1.70 1q53A17 LEU 97 HB3 0.08 0.07 0.03 -0.04 1.64 1.77 1q53A17 LEU 97 HG -0.02 -0.12 -0.09 -0.04 1.64 1.37 1q53A17 LEU 97 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.65 1q53A17 LEU 97 HD23 -0.01 -0.00 -0.38 -0.04 0.89 0.45 1q53A17 ASP 98 H 0.01 0.43 0.38 -0.55 8.40 8.67 1q53A17 ASP 98 HA 0.02 0.16 0.80 -0.75 4.63 4.86 1q53A17 ASP 98 HB2 0.05 -0.14 0.07 -0.04 2.71 2.65 1q53A17 ASP 98 HB3 0.01 0.06 0.15 -0.04 2.70 2.88 1q53A17 LYS 99 H -0.03 0.29 0.33 -0.55 8.42 8.46 1q53A17 LYS 99 HA -0.03 0.19 0.70 -0.75 4.32 4.43 1q53A17 LYS 99 HB2 -0.06 0.01 0.01 -0.04 1.87 1.79 1q53A17 LYS 99 HB3 -0.03 0.11 -0.06 -0.04 1.79 1.77 1q53A17 LYS 99 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.26 1q53A17 LYS 99 HG3 -0.07 -0.07 -0.01 -0.04 1.46 1.27 1q53A17 LYS 99 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 1q53A17 LYS 99 HD3 -0.05 0.03 -0.09 -0.04 1.68 1.53 1q53A17 LYS 99 HE2 -0.17 0.04 -0.20 -0.04 2.99 2.61 1q53A17 LYS 99 HE3 -0.16 -0.00 -0.18 -0.04 2.99 2.60 1q53A17 VAL 100 H -0.04 0.29 0.19 -0.55 8.24 8.12 1q53A17 VAL 100 HA -0.08 0.28 1.04 -0.75 4.13 4.61 1q53A17 VAL 100 HB -0.10 0.03 -0.08 -0.04 2.12 1.93 1q53A17 VAL 100 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 1q53A17 VAL 100 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 1q53A17 LEU 101 H -0.05 0.82 0.36 -0.55 8.37 8.95 1q53A17 LEU 101 HA -0.01 0.16 0.99 -0.75 4.35 4.73 1q53A17 LEU 101 HB2 -0.05 0.05 -0.04 -0.04 1.64 1.56 1q53A17 LEU 101 HB3 -0.07 0.00 0.12 -0.04 1.64 1.65 1q53A17 LEU 101 HG -0.01 -0.02 -0.07 -0.04 1.64 1.50 1q53A17 LEU 101 HD13 0.02 -0.05 -0.24 -0.04 0.93 0.62 1q53A17 LEU 101 HD23 0.01 0.03 -0.13 -0.04 0.89 0.75 1q53A17 VAL 102 H 0.03 0.21 0.13 -0.55 8.24 8.07 1q53A17 VAL 102 HA 0.11 0.13 0.97 -0.75 4.13 4.59 1q53A17 VAL 102 HB 0.11 0.00 -0.02 -0.04 2.12 2.17 1q53A17 VAL 102 HG13 0.07 0.01 0.10 -0.04 0.97 1.10 1q53A17 VAL 102 HG23 0.31 0.01 -0.13 -0.04 0.95 1.10 1q53A17 ILE 103 H 0.03 0.64 0.39 -0.55 8.25 8.75 1q53A17 ILE 103 HA -0.06 0.10 0.91 -0.75 4.18 4.37 1q53A17 ILE 103 HB -0.01 0.15 0.05 -0.04 1.89 2.04 1q53A17 ILE 103 HG12 0.01 -0.07 -0.88 -0.04 1.49 0.50 1q53A17 ILE 103 HG13 0.02 -0.05 -0.18 -0.04 1.21 0.96 1q53A17 ILE 103 HG23 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1q53A17 ILE 103 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 1q53A17 ASP 104 H -0.16 0.19 0.20 -0.55 8.40 8.08 1q53A17 ASP 104 HA -0.70 0.11 1.11 -0.75 4.63 4.39 1q53A17 ASP 104 HB2 -0.14 -0.01 -0.01 -0.04 2.71 2.51 1q53A17 ASP 104 HB3 -0.06 -0.01 0.11 -0.04 2.70 2.70 1q53A17 TYR 105 H 0.07 0.90 0.49 -0.55 8.29 9.21 1q53A17 TYR 105 HA -0.04 0.13 0.99 -0.75 4.56 4.89 1q53A17 TYR 105 HB2 -0.05 -0.07 -0.14 -0.04 3.06 2.76 1q53A17 TYR 105 HB3 -0.02 0.02 0.01 -0.04 2.98 2.95 1q53A17 TYR 105 HD2 -0.02 -0.02 -0.27 -0.04 7.15 6.81 1q53A17 TYR 105 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1q53A17 LYS 106 H -0.20 0.23 0.14 -0.55 8.42 8.05 1q53A17 LYS 106 HA 0.09 0.24 1.02 -0.75 4.32 4.92 1q53A17 LYS 106 HB2 0.00 -0.08 -0.09 -0.04 1.87 1.67 1q53A17 LYS 106 HB3 -0.02 0.00 -0.06 -0.04 1.79 1.66 1q53A17 LYS 106 HG2 0.03 0.15 0.02 -0.04 1.46 1.63 1q53A17 LYS 106 HG3 0.07 -0.00 0.09 -0.04 1.46 1.58 1q53A17 LYS 106 HD2 0.06 -0.08 -0.06 -0.04 1.69 1.57 1q53A17 LYS 106 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.56 1q53A17 LYS 106 HE2 0.03 0.18 -0.01 -0.04 2.99 3.15 1q53A17 LYS 106 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.85 1q53A17 PRO 107 HA -0.05 0.02 0.53 -0.51 4.44 4.43 1q53A17 PRO 107 HB2 0.04 0.02 0.14 -0.04 2.28 2.44 1q53A17 PRO 107 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 1q53A17 PRO 107 HG2 0.05 0.13 0.12 -0.04 2.03 2.29 1q53A17 PRO 107 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 1q53A17 PRO 107 HD2 0.05 0.17 0.21 -0.04 3.68 4.08 1q53A17 PRO 107 HD3 0.14 0.14 0.26 -0.04 3.65 4.15 1q53A17 THR 108 H -0.09 0.28 0.15 -0.55 8.28 8.07 1q53A17 THR 108 HA -0.02 0.20 0.84 -0.75 4.39 4.65 1q53A17 THR 108 HB -0.05 0.02 0.01 -0.04 4.32 4.26 1q53A17 THR 108 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 1q53A17 SER 109 H -0.02 0.13 -0.05 -0.55 8.46 7.97 1q53A17 SER 109 HA -0.03 0.11 0.58 -0.75 4.49 4.39 1q53A17 SER 109 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 1q53A17 SER 109 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 1q53A17 VAL 110 H -0.02 0.11 0.16 -0.55 8.24 7.94 1q53A17 VAL 110 HA -0.01 0.16 0.80 -0.75 4.13 4.32 1q53A17 VAL 110 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1q53A17 VAL 110 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1q53A17 VAL 110 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1q53A17 SER 111 H -0.01 0.14 0.14 -0.55 8.46 8.18 1q53A17 SER 111 HA -0.01 0.06 0.47 -0.75 4.49 4.25 1q53A17 SER 111 HB2 -0.01 0.00 -0.04 -0.04 3.95 3.86 1q53A17 SER 111 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1q53A17 LEU 112 H -0.00 0.13 0.10 -0.55 8.37 8.05 1q53A17 LEU 112 HA -0.00 0.24 0.61 -0.75 4.35 4.44 1q53A17 LEU 112 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.69 1q53A17 LEU 112 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 1q53A17 LEU 112 HG -0.01 0.13 -0.09 -0.04 1.64 1.63 1q53A17 LEU 112 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1q53A17 LEU 112 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77