============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 19 1.000 -10.197 -3.826 -3.850 -99.200 -91.000 TYR 27 0.840 -9.044 8.783 -7.873 -99.200 -91.000 PHE 30 1.000 -7.105 2.123 -1.469 -99.200 -91.000 PHE 39 1.000 -9.802 1.335 4.775 -99.200 -91.000 HIS 41 0.900 -14.639 -0.358 11.474 -99.200 -91.000 PHE 54 1.000 -0.926 7.259 3.362 -99.200 -91.000 HIS 55 0.900 -0.791 8.368 11.148 -99.200 -91.000 PHE 65 1.000 -2.702 10.788 -0.951 -99.200 -91.000 HIS 73 0.900 -0.333 7.035 -10.815 -99.200 -91.000 TRP 78 1.040 1.366 2.036 4.005 -99.200 -91.000 TRP6 78 1.020 2.175 0.731 5.796 -99.200 -91.000 PHE 80 1.000 3.077 -1.158 9.993 -99.200 -91.000 TRP 83 1.040 8.182 0.232 9.154 -99.200 -91.000 TRP6 83 1.020 7.913 0.448 6.820 -99.200 -91.000 HIS 87 0.900 13.552 2.499 5.840 -99.200 -91.000 PHE 88 1.000 7.793 8.276 5.907 -99.200 -91.000 PHE 95 1.000 -7.706 3.449 -7.672 -99.200 -91.000 TRP 123 1.040 0.768 -2.337 2.494 -99.200 -91.000 TRP6 123 1.020 -0.757 -1.671 0.822 -99.200 -91.000 TYR 126 0.840 -4.344 -3.874 9.223 -99.200 -91.000 TYR 127 0.840 -3.545 0.388 2.010 -99.200 -91.000 PHE 128 1.000 -5.348 -4.410 -1.398 -99.200 -91.000 PHE 135 1.000 -15.843 1.789 1.869 -99.200 -91.000 TYR 137 0.840 -16.299 -1.019 -2.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x53A3 GLY 1 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.65 1x53A3 GLY 1 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.59 1x53A3 SER 2 H -0.00 0.19 0.08 -0.55 8.46 8.17 1x53A3 SER 2 HA -0.01 0.18 0.97 -0.75 4.49 4.88 1x53A3 SER 2 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.86 1x53A3 SER 2 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 1x53A3 SER 3 H -0.00 0.19 0.11 -0.55 8.46 8.22 1x53A3 SER 3 HA -0.00 0.03 0.27 -0.75 4.49 4.03 1x53A3 SER 3 HB2 -0.00 0.14 -0.05 -0.04 3.95 4.00 1x53A3 SER 3 HB3 -0.00 0.01 0.18 -0.04 3.93 4.07 1x53A3 GLY 4 H -0.00 0.02 -0.43 -0.55 8.43 7.47 1x53A3 GLY 4 HA2 -0.00 0.24 0.91 -0.51 4.01 4.65 1x53A3 GLY 4 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.66 1x53A3 SER 5 H -0.00 0.10 0.03 -0.55 8.46 8.05 1x53A3 SER 5 HA -0.00 0.17 0.85 -0.75 4.49 4.75 1x53A3 SER 5 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 1x53A3 SER 5 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1x53A3 SER 6 H 0.00 0.15 0.10 -0.55 8.46 8.16 1x53A3 SER 6 HA 0.00 0.06 0.61 -0.75 4.49 4.41 1x53A3 SER 6 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1x53A3 SER 6 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 1x53A3 GLY 7 H 0.00 0.13 0.20 -0.55 8.43 8.22 1x53A3 GLY 7 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1x53A3 GLY 7 HA3 0.01 0.22 0.87 -0.51 4.01 4.60 1x53A3 ILE 8 H 0.03 0.14 0.15 -0.55 8.25 8.02 1x53A3 ILE 8 HA -0.02 0.23 0.93 -0.75 4.18 4.56 1x53A3 ILE 8 HB 0.04 -0.03 0.13 -0.04 1.89 1.99 1x53A3 ILE 8 HG12 -0.06 0.08 0.06 -0.04 1.49 1.53 1x53A3 ILE 8 HG13 -0.04 -0.05 -0.04 -0.04 1.21 1.04 1x53A3 ILE 8 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 1x53A3 ILE 8 HD13 -0.20 -0.01 0.04 -0.04 0.88 0.67 1x53A3 PRO 9 HA -0.00 0.10 0.52 -0.51 4.44 4.55 1x53A3 PRO 9 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1x53A3 PRO 9 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1x53A3 PRO 9 HG2 -0.04 -0.09 0.15 -0.04 2.03 2.00 1x53A3 PRO 9 HG3 -0.03 0.11 0.11 -0.04 2.03 2.18 1x53A3 PRO 9 HD2 -0.06 0.04 0.28 -0.04 3.68 3.90 1x53A3 PRO 9 HD3 -0.03 0.29 0.26 -0.04 3.65 4.13 1x53A3 THR 10 H -0.00 0.22 0.21 -0.55 8.28 8.16 1x53A3 THR 10 HA -0.02 0.06 0.76 -0.75 4.39 4.43 1x53A3 THR 10 HB 0.02 -0.17 -0.33 -0.04 4.32 3.81 1x53A3 THR 10 HG23 0.08 0.16 -0.45 -0.04 1.22 0.97 1x53A3 CYS 11 H 0.01 0.54 0.21 -0.55 8.50 8.71 1x53A3 CYS 11 HA -0.01 0.15 0.66 -0.75 4.58 4.62 1x53A3 CYS 11 HB2 -0.01 0.03 -0.15 -0.04 2.97 2.80 1x53A3 CYS 11 HB3 -0.02 0.02 0.11 -0.04 2.97 3.03 1x53A3 LYS 12 H -0.03 0.21 0.21 -0.55 8.42 8.25 1x53A3 LYS 12 HA -0.04 0.19 1.14 -0.75 4.32 4.85 1x53A3 LYS 12 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.88 1x53A3 LYS 12 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.84 1x53A3 LYS 12 HG2 -0.08 -0.14 -0.28 -0.04 1.46 0.92 1x53A3 LYS 12 HG3 -0.07 0.23 -0.00 -0.04 1.46 1.58 1x53A3 LYS 12 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 1x53A3 LYS 12 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1x53A3 LYS 12 HE2 -0.03 0.01 -0.17 -0.04 2.99 2.75 1x53A3 LYS 12 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1x53A3 ILE 13 H -0.14 0.64 0.21 -0.55 8.25 8.41 1x53A3 ILE 13 HA -0.19 0.21 0.94 -0.75 4.18 4.38 1x53A3 ILE 13 HB -0.46 -0.05 0.15 -0.04 1.89 1.48 1x53A3 ILE 13 HG12 -0.17 0.09 -0.15 -0.04 1.49 1.22 1x53A3 ILE 13 HG13 -0.13 -0.07 -0.36 -0.04 1.21 0.61 1x53A3 ILE 13 HG23 -0.64 -0.00 -0.08 -0.04 0.93 0.17 1x53A3 ILE 13 HD13 -0.23 -0.00 -0.09 -0.04 0.88 0.52 1x53A3 THR 14 H -0.14 0.23 -0.04 -0.55 8.28 7.78 1x53A3 THR 14 HA -0.16 0.24 0.81 -0.75 4.39 4.52 1x53A3 THR 14 HB -0.08 -0.01 0.19 -0.04 4.32 4.38 1x53A3 THR 14 HG23 -0.07 0.01 -0.01 -0.04 1.22 1.10 1x53A3 LEU 15 H -0.22 0.39 0.22 -0.55 8.37 8.22 1x53A3 LEU 15 HA -0.06 0.17 0.98 -0.75 4.35 4.69 1x53A3 LEU 15 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1x53A3 LEU 15 HB3 0.11 -0.01 0.01 -0.04 1.64 1.71 1x53A3 LEU 15 HG -0.37 -0.05 -0.56 -0.04 1.64 0.61 1x53A3 LEU 15 HD13 -0.88 -0.02 -0.05 -0.04 0.93 -0.05 1x53A3 LEU 15 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.62 1x53A3 LYS 16 H -0.03 0.25 0.11 -0.55 8.42 8.20 1x53A3 LYS 16 HA -0.10 0.42 1.07 -0.75 4.32 4.96 1x53A3 LYS 16 HB2 -0.08 0.04 -0.09 -0.04 1.87 1.70 1x53A3 LYS 16 HB3 -0.07 -0.02 -0.15 -0.04 1.79 1.51 1x53A3 LYS 16 HG2 -0.05 -0.02 0.13 -0.04 1.46 1.47 1x53A3 LYS 16 HG3 -0.05 0.00 -0.12 -0.04 1.46 1.25 1x53A3 LYS 16 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 1x53A3 LYS 16 HD3 -0.05 0.01 -0.09 -0.04 1.68 1.51 1x53A3 LYS 16 HE2 -0.06 -0.01 -0.15 -0.04 2.99 2.74 1x53A3 LYS 16 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1x53A3 GLU 17 H -0.20 0.35 0.21 -0.55 8.60 8.41 1x53A3 GLU 17 HA -0.11 0.22 0.91 -0.75 4.29 4.56 1x53A3 GLU 17 HB2 -0.12 -0.02 -0.10 -0.04 2.09 1.82 1x53A3 GLU 17 HB3 -0.46 -0.02 -0.03 -0.04 1.99 1.45 1x53A3 GLU 17 HG2 -0.19 -0.01 -0.01 -0.04 2.34 2.10 1x53A3 GLU 17 HG3 -0.33 0.18 -0.01 -0.04 2.34 2.14 1x53A3 THR 18 H -0.14 0.17 0.13 -0.55 8.28 7.88 1x53A3 THR 18 HA -0.01 0.10 0.76 -0.75 4.39 4.48 1x53A3 THR 18 HB -0.06 0.00 0.08 -0.04 4.32 4.30 1x53A3 THR 18 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.99 1x53A3 PHE 19 H 0.19 0.65 0.30 -0.55 8.34 8.91 1x53A3 PHE 19 HA 0.02 0.38 0.94 -0.75 4.62 5.21 1x53A3 PHE 19 HB2 -0.06 0.18 0.30 -0.04 3.15 3.53 1x53A3 PHE 19 HB3 -0.00 -0.08 0.07 -0.04 3.06 3.01 1x53A3 PHE 19 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 1x53A3 PHE 19 HE2 -0.28 -0.02 -0.02 -0.04 7.38 7.02 1x53A3 PHE 19 HZ -0.15 -0.06 -0.07 -0.04 7.32 7.00 1x53A3 LEU 20 H 0.16 0.72 0.12 -0.55 8.37 8.82 1x53A3 LEU 20 HA 0.04 0.08 0.52 -0.75 4.35 4.23 1x53A3 LEU 20 HB2 0.15 -0.00 -0.04 -0.04 1.64 1.70 1x53A3 LEU 20 HB3 0.08 0.03 0.20 -0.04 1.64 1.91 1x53A3 LEU 20 HG 0.06 0.13 -0.21 -0.04 1.64 1.58 1x53A3 LEU 20 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.82 1x53A3 LEU 20 HD23 0.01 -0.05 -0.39 -0.04 0.89 0.42 1x53A3 THR 21 H -0.00 0.19 -0.74 -0.55 8.28 7.18 1x53A3 THR 21 HA -0.18 0.25 0.76 -0.75 4.39 4.47 1x53A3 THR 21 HB -1.43 0.10 -0.24 -0.04 4.32 2.71 1x53A3 THR 21 HG23 -0.44 -0.00 -0.18 -0.04 1.22 0.56 1x53A3 SER 22 H -0.15 0.14 0.11 -0.55 8.46 8.02 1x53A3 SER 22 HA -0.04 0.20 0.58 -0.75 4.49 4.49 1x53A3 SER 22 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1x53A3 SER 22 HB3 -0.03 -0.05 0.01 -0.04 3.93 3.81 1x53A3 PRO 23 HA 0.10 0.08 0.24 -0.51 4.44 4.35 1x53A3 PRO 23 HB2 -0.09 -0.04 0.07 -0.04 2.28 2.18 1x53A3 PRO 23 HB3 -0.03 0.14 -0.09 -0.04 2.02 2.00 1x53A3 PRO 23 HG2 -0.03 0.06 -0.01 -0.04 2.03 2.02 1x53A3 PRO 23 HG3 0.01 0.20 -0.19 -0.04 2.03 2.02 1x53A3 PRO 23 HD2 -0.02 0.08 0.16 -0.04 3.68 3.85 1x53A3 PRO 23 HD3 -0.01 0.21 0.15 -0.04 3.65 3.96 1x53A3 GLU 24 H -0.06 0.18 -0.09 -0.55 8.60 8.08 1x53A3 GLU 24 HA -0.02 0.05 0.29 -0.75 4.29 3.86 1x53A3 GLU 24 HB2 0.02 0.06 0.02 -0.04 2.09 2.15 1x53A3 GLU 24 HB3 -0.03 0.02 0.07 -0.04 1.99 2.02 1x53A3 GLU 24 HG2 -0.00 -0.21 -0.11 -0.04 2.34 1.97 1x53A3 GLU 24 HG3 0.02 0.07 -0.31 -0.04 2.34 2.08 1x53A3 GLU 25 H -0.01 0.04 -0.68 -0.55 8.60 7.40 1x53A3 GLU 25 HA 0.08 0.07 0.38 -0.75 4.29 4.07 1x53A3 GLU 25 HB2 -0.03 -0.10 0.11 -0.04 2.09 2.02 1x53A3 GLU 25 HB3 -0.12 0.01 0.14 -0.04 1.99 1.98 1x53A3 GLU 25 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1x53A3 GLU 25 HG3 0.25 0.01 -0.08 -0.04 2.34 2.48 1x53A3 LEU 26 H -0.01 0.47 0.03 -0.55 8.37 8.32 1x53A3 LEU 26 HA 0.16 0.00 0.34 -0.75 4.35 4.10 1x53A3 LEU 26 HB2 -0.07 0.01 0.01 -0.04 1.64 1.54 1x53A3 LEU 26 HB3 0.23 0.06 -0.08 -0.04 1.64 1.81 1x53A3 LEU 26 HG 0.15 -0.03 -0.09 -0.04 1.64 1.62 1x53A3 LEU 26 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.72 1x53A3 LEU 26 HD23 -0.94 0.00 -0.11 -0.04 0.89 -0.21 1x53A3 TYR 27 H 0.03 0.56 -0.69 -0.55 8.29 7.64 1x53A3 TYR 27 HA -0.58 -0.01 0.22 -0.75 4.56 3.43 1x53A3 TYR 27 HB2 -0.63 0.02 -0.15 -0.04 3.06 2.27 1x53A3 TYR 27 HB3 -0.22 0.25 0.00 -0.04 2.98 2.97 1x53A3 TYR 27 HD2 -0.51 0.04 -0.04 -0.04 7.15 6.60 1x53A3 TYR 27 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.74 1x53A3 ARG 28 H 0.07 0.58 -0.55 -0.55 8.46 8.01 1x53A3 ARG 28 HA -0.10 0.13 0.69 -0.75 4.34 4.31 1x53A3 ARG 28 HB2 0.09 0.01 0.09 -0.04 1.90 2.05 1x53A3 ARG 28 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.71 1x53A3 ARG 28 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 1x53A3 ARG 28 HG3 0.04 0.24 0.12 -0.04 1.67 2.03 1x53A3 ARG 28 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 1x53A3 ARG 28 HD3 0.12 -0.02 0.09 -0.04 3.22 3.37 1x53A3 VAL 29 H 0.09 0.31 0.06 -0.55 8.24 8.14 1x53A3 VAL 29 HA 0.03 -0.02 0.26 -0.75 4.13 3.65 1x53A3 VAL 29 HB -0.05 0.07 0.03 -0.04 2.12 2.13 1x53A3 VAL 29 HG13 -0.57 0.01 -0.01 -0.04 0.97 0.36 1x53A3 VAL 29 HG23 -0.39 0.02 0.02 -0.04 0.95 0.55 1x53A3 PHE 30 H 0.26 0.10 -1.10 -0.55 8.34 7.05 1x53A3 PHE 30 HA -0.01 0.18 0.73 -0.75 4.62 4.76 1x53A3 PHE 30 HB2 0.14 0.09 -0.12 -0.04 3.15 3.21 1x53A3 PHE 30 HB3 0.04 -0.04 -0.13 -0.04 3.06 2.89 1x53A3 PHE 30 HD2 -0.06 0.07 -0.12 -0.04 7.28 7.13 1x53A3 PHE 30 HE2 -0.10 -0.03 -0.10 -0.04 7.38 7.10 1x53A3 PHE 30 HZ 0.27 -0.04 -0.15 -0.04 7.32 7.36 1x53A3 THR 31 H 0.08 0.18 -0.21 -0.55 8.28 7.77 1x53A3 THR 31 HA 0.18 0.11 0.76 -0.75 4.39 4.69 1x53A3 THR 31 HB -0.05 -0.12 0.19 -0.04 4.32 4.30 1x53A3 THR 31 HG23 -0.13 0.04 -0.13 -0.04 1.22 0.96 1x53A3 THR 32 H 0.04 0.30 -0.45 -0.55 8.28 7.62 1x53A3 THR 32 HA -0.01 0.11 0.84 -0.75 4.39 4.58 1x53A3 THR 32 HB 0.05 -0.03 -0.11 -0.04 4.32 4.19 1x53A3 THR 32 HG23 0.02 -0.07 -0.06 -0.04 1.22 1.07 1x53A3 GLN 33 H -0.02 0.26 0.03 -0.55 8.47 8.20 1x53A3 GLN 33 HA -0.02 0.08 0.33 -0.75 4.36 3.99 1x53A3 GLN 33 HB2 -0.03 0.24 0.33 -0.04 2.15 2.66 1x53A3 GLN 33 HB3 -0.03 -0.05 0.24 -0.04 2.02 2.14 1x53A3 GLN 33 HG2 -0.05 0.01 -0.12 -0.04 2.40 2.21 1x53A3 GLN 33 HG3 -0.04 0.04 0.03 -0.04 2.39 2.37 1x53A3 GLN 33 HE21 -0.05 0.24 0.20 -0.04 6.97 7.32 1x53A3 GLN 33 HE22 -0.03 -0.05 0.07 -0.04 7.69 7.64 1x53A3 GLU 34 H -0.02 0.11 -0.07 -0.55 8.60 8.08 1x53A3 GLU 34 HA -0.04 0.10 0.36 -0.75 4.29 3.95 1x53A3 GLU 34 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1x53A3 GLU 34 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 1x53A3 GLU 34 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.25 1x53A3 GLU 34 HG3 -0.02 0.03 -0.27 -0.04 2.34 2.04 1x53A3 LEU 35 H 0.05 0.05 -0.27 -0.55 8.37 7.65 1x53A3 LEU 35 HA 0.23 0.04 0.32 -0.75 4.35 4.19 1x53A3 LEU 35 HB2 0.12 0.22 -0.02 -0.04 1.64 1.92 1x53A3 LEU 35 HB3 0.36 -0.03 0.05 -0.04 1.64 1.98 1x53A3 LEU 35 HG 0.11 -0.08 -0.06 -0.04 1.64 1.57 1x53A3 LEU 35 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.81 1x53A3 LEU 35 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 1x53A3 VAL 36 H -0.03 0.42 -0.46 -0.55 8.24 7.62 1x53A3 VAL 36 HA -0.48 0.08 0.56 -0.75 4.13 3.53 1x53A3 VAL 36 HB -0.16 0.11 0.19 -0.04 2.12 2.22 1x53A3 VAL 36 HG13 -0.34 -0.03 -0.04 -0.04 0.97 0.52 1x53A3 VAL 36 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.72 1x53A3 GLN 37 H -0.17 0.65 0.15 -0.55 8.47 8.55 1x53A3 GLN 37 HA -0.28 -0.03 0.51 -0.75 4.36 3.80 1x53A3 GLN 37 HB2 -0.12 0.09 0.19 -0.04 2.15 2.28 1x53A3 GLN 37 HB3 -0.13 -0.03 0.12 -0.04 2.02 1.93 1x53A3 GLN 37 HG2 -0.13 0.15 0.15 -0.04 2.40 2.53 1x53A3 GLN 37 HG3 -0.13 0.03 0.22 -0.04 2.39 2.47 1x53A3 GLN 37 HE21 -0.06 0.01 0.00 -0.04 6.97 6.89 1x53A3 GLN 37 HE22 -0.08 -0.04 -0.06 -0.04 7.69 7.47 1x53A3 ALA 38 H -0.20 0.22 -1.02 -0.55 8.40 6.86 1x53A3 ALA 38 HA -0.27 0.12 0.69 -0.75 4.34 4.12 1x53A3 ALA 38 HB3 -0.07 0.07 0.06 -0.04 1.41 1.44 1x53A3 PHE 39 H -0.23 0.35 0.12 -0.55 8.34 8.04 1x53A3 PHE 39 HA -0.02 0.17 0.75 -0.75 4.62 4.76 1x53A3 PHE 39 HB2 0.10 -0.12 -0.02 -0.04 3.15 3.08 1x53A3 PHE 39 HB3 0.25 -0.04 0.09 -0.04 3.06 3.32 1x53A3 PHE 39 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.16 1x53A3 PHE 39 HE2 -0.22 0.03 -0.07 -0.04 7.38 7.07 1x53A3 PHE 39 HZ -0.47 -0.08 -0.02 -0.04 7.32 6.72 1x53A3 THR 40 H -0.64 0.24 -0.04 -0.55 8.28 7.30 1x53A3 THR 40 HA -0.05 0.20 0.82 -0.75 4.39 4.61 1x53A3 THR 40 HB -0.22 -0.22 0.10 -0.04 4.32 3.93 1x53A3 THR 40 HG23 -0.92 0.04 -0.00 -0.04 1.22 0.29 1x53A3 HIS 41 H -0.44 0.09 -0.38 -0.55 8.41 7.14 1x53A3 HIS 41 HA -0.08 0.16 0.32 -0.75 4.63 4.28 1x53A3 HIS 41 HB2 -0.05 0.09 -0.19 -0.04 3.26 3.08 1x53A3 HIS 41 HB3 -0.05 -0.05 0.16 -0.04 3.20 3.23 1x53A3 HIS 41 HD2 0.04 0.05 -0.34 -0.04 6.97 6.67 1x53A3 HIS 41 HE1 -0.01 -0.06 0.06 -0.04 7.75 7.69 1x53A3 ALA 42 H -0.14 0.09 -0.28 -0.55 8.40 7.53 1x53A3 ALA 42 HA -0.06 0.19 0.59 -0.75 4.34 4.31 1x53A3 ALA 42 HB3 -0.10 0.01 -0.06 -0.04 1.41 1.22 1x53A3 PRO 43 HA -0.09 0.06 0.33 -0.51 4.44 4.23 1x53A3 PRO 43 HB2 -0.13 -0.01 0.08 -0.04 2.28 2.18 1x53A3 PRO 43 HB3 -0.08 0.06 0.04 -0.04 2.02 1.99 1x53A3 PRO 43 HG2 -0.08 0.10 0.08 -0.04 2.03 2.08 1x53A3 PRO 43 HG3 -0.07 0.06 0.07 -0.04 2.03 2.06 1x53A3 PRO 43 HD2 -0.09 0.07 0.20 -0.04 3.68 3.82 1x53A3 PRO 43 HD3 -0.07 0.20 0.17 -0.04 3.65 3.92 1x53A3 ALA 44 H -0.10 0.20 0.38 -0.55 8.40 8.33 1x53A3 ALA 44 HA -0.10 0.14 0.84 -0.75 4.34 4.48 1x53A3 ALA 44 HB3 -0.12 0.03 0.16 -0.04 1.41 1.43 1x53A3 THR 45 H 0.02 0.38 0.23 -0.55 8.28 8.35 1x53A3 THR 45 HA -0.02 0.14 1.01 -0.75 4.39 4.77 1x53A3 THR 45 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 1x53A3 THR 45 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1x53A3 LEU 46 H -0.01 0.14 0.14 -0.55 8.37 8.09 1x53A3 LEU 46 HA 0.05 0.21 1.01 -0.75 4.35 4.87 1x53A3 LEU 46 HB2 0.04 0.06 -0.12 -0.04 1.64 1.57 1x53A3 LEU 46 HB3 -0.00 -0.20 -0.11 -0.04 1.64 1.28 1x53A3 LEU 46 HG 0.14 -0.01 -0.10 -0.04 1.64 1.63 1x53A3 LEU 46 HD13 0.09 -0.01 -0.29 -0.04 0.93 0.68 1x53A3 LEU 46 HD23 -0.03 -0.07 -0.49 -0.04 0.89 0.26 1x53A3 GLU 47 H -0.19 0.24 -0.07 -0.55 8.60 8.04 1x53A3 GLU 47 HA -0.11 0.14 0.88 -0.75 4.29 4.45 1x53A3 GLU 47 HB2 -0.16 -0.15 0.19 -0.04 2.09 1.94 1x53A3 GLU 47 HB3 -0.12 0.03 0.00 -0.04 1.99 1.87 1x53A3 GLU 47 HG2 -0.06 -0.00 -0.59 -0.04 2.34 1.64 1x53A3 GLU 47 HG3 -0.06 -0.01 -0.03 -0.04 2.34 2.19 1x53A3 ALA 48 H -0.13 0.17 -0.01 -0.55 8.40 7.89 1x53A3 ALA 48 HA -0.25 0.01 0.42 -0.75 4.34 3.77 1x53A3 ALA 48 HB3 -0.05 0.09 0.20 -0.04 1.41 1.61 1x53A3 ASP 49 H -0.26 0.28 0.35 -0.55 8.40 8.22 1x53A3 ASP 49 HA 0.02 0.04 0.42 -0.75 4.63 4.36 1x53A3 ASP 49 HB2 -0.08 -0.03 -0.36 -0.04 2.71 2.19 1x53A3 ASP 49 HB3 -0.02 0.05 -0.13 -0.04 2.70 2.56 1x53A3 ARG 50 H 0.06 0.16 0.09 -0.55 8.46 8.22 1x53A3 ARG 50 HA 0.16 0.00 0.29 -0.75 4.34 4.04 1x53A3 ARG 50 HB2 0.06 -0.03 0.20 -0.04 1.90 2.09 1x53A3 ARG 50 HB3 0.07 0.10 0.07 -0.04 1.80 2.00 1x53A3 ARG 50 HG2 0.11 0.02 -0.11 -0.04 1.67 1.65 1x53A3 ARG 50 HG3 0.10 -0.05 0.03 -0.04 1.67 1.71 1x53A3 ARG 50 HD2 0.06 0.04 0.05 -0.04 3.22 3.33 1x53A3 ARG 50 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 1x53A3 GLY 51 H 0.20 0.17 0.48 -0.55 8.43 8.73 1x53A3 GLY 51 HA2 0.09 0.09 0.46 -0.51 4.01 4.14 1x53A3 GLY 51 HA3 0.04 0.11 0.91 -0.51 4.01 4.56 1x53A3 GLY 52 H 0.01 0.57 0.07 -0.55 8.43 8.54 1x53A3 GLY 52 HA2 -0.06 0.04 0.38 -0.51 4.01 3.85 1x53A3 GLY 52 HA3 -0.19 0.19 0.42 -0.51 4.01 3.92 1x53A3 LYS 53 H -0.09 0.13 0.21 -0.55 8.42 8.12 1x53A3 LYS 53 HA -0.00 0.31 1.08 -0.75 4.32 4.95 1x53A3 LYS 53 HB2 -0.06 -0.06 0.15 -0.04 1.87 1.86 1x53A3 LYS 53 HB3 -0.10 -0.01 -0.00 -0.04 1.79 1.64 1x53A3 LYS 53 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.31 1x53A3 LYS 53 HG3 -0.10 0.21 0.16 -0.04 1.46 1.68 1x53A3 LYS 53 HD2 -0.02 0.24 -0.33 -0.04 1.69 1.54 1x53A3 LYS 53 HD3 -0.04 -0.12 -0.11 -0.04 1.68 1.36 1x53A3 LYS 53 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1x53A3 LYS 53 HE3 -0.04 0.08 0.02 -0.04 2.99 3.01 1x53A3 PHE 54 H -0.08 0.26 0.05 -0.55 8.34 8.01 1x53A3 PHE 54 HA -0.02 0.34 1.18 -0.75 4.62 5.37 1x53A3 PHE 54 HB2 0.13 0.03 -0.07 -0.04 3.15 3.19 1x53A3 PHE 54 HB3 0.20 -0.07 -0.13 -0.04 3.06 3.02 1x53A3 PHE 54 HD2 0.29 -0.02 -0.29 -0.04 7.28 7.21 1x53A3 PHE 54 HE2 0.11 -0.02 -0.06 -0.04 7.38 7.37 1x53A3 PHE 54 HZ 0.17 0.07 0.01 -0.04 7.32 7.53 1x53A3 HIS 55 H 0.10 0.63 0.17 -0.55 8.41 8.76 1x53A3 HIS 55 HA -0.24 0.46 1.17 -0.75 4.63 5.27 1x53A3 HIS 55 HB2 -0.12 0.03 0.02 -0.04 3.26 3.15 1x53A3 HIS 55 HB3 -0.09 -0.13 0.08 -0.04 3.20 3.03 1x53A3 HIS 55 HD2 -0.09 -0.01 -0.05 -0.04 6.97 6.78 1x53A3 HIS 55 HE1 -0.17 0.02 -0.97 -0.04 7.75 6.58 1x53A3 MET 56 H 0.18 0.75 0.36 -0.55 8.47 9.20 1x53A3 MET 56 HA -0.08 0.13 0.66 -0.75 4.52 4.48 1x53A3 MET 56 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1x53A3 MET 56 HB3 -0.01 0.06 -0.05 -0.04 2.03 1.99 1x53A3 MET 56 HG2 0.31 -0.00 -0.35 -0.04 2.63 2.54 1x53A3 MET 56 HG3 0.12 0.16 0.01 -0.04 2.56 2.80 1x53A3 MET 56 HE3 0.07 0.00 -0.09 -0.04 2.10 2.04 1x53A3 VAL 57 H -0.10 0.23 0.05 -0.55 8.24 7.88 1x53A3 VAL 57 HA -0.12 0.19 0.30 -0.75 4.13 3.75 1x53A3 VAL 57 HB 0.01 -0.05 0.24 -0.04 2.12 2.27 1x53A3 VAL 57 HG13 -0.08 0.03 0.06 -0.04 0.97 0.93 1x53A3 VAL 57 HG23 0.11 -0.00 -0.17 -0.04 0.95 0.84 1x53A3 ASP 58 H -0.14 0.07 -0.30 -0.55 8.40 7.48 1x53A3 ASP 58 HA -0.14 0.03 0.22 -0.75 4.63 3.98 1x53A3 ASP 58 HB2 -0.10 -0.03 -0.25 -0.04 2.71 2.30 1x53A3 ASP 58 HB3 -0.10 0.14 0.12 -0.04 2.70 2.82 1x53A3 GLY 59 H -0.33 -0.02 -0.82 -0.55 8.43 6.70 1x53A3 GLY 59 HA2 -1.98 -0.07 0.17 -0.51 4.01 1.62 1x53A3 GLY 59 HA3 -0.57 0.13 0.54 -0.51 4.01 3.60 1x53A3 ASN 60 H -0.16 0.32 -0.08 -0.55 8.53 8.07 1x53A3 ASN 60 HA 0.01 0.13 0.81 -0.75 4.76 4.95 1x53A3 ASN 60 HB2 -0.01 0.25 0.23 -0.04 2.88 3.31 1x53A3 ASN 60 HB3 0.08 -0.14 0.10 -0.04 2.79 2.79 1x53A3 ASN 60 HD21 -0.08 0.53 0.08 -0.04 7.03 7.52 1x53A3 ASN 60 HD22 -0.06 -0.08 -0.03 -0.04 7.74 7.52 1x53A3 VAL 61 H 0.01 0.38 0.12 -0.55 8.24 8.19 1x53A3 VAL 61 HA -0.64 0.38 1.11 -0.75 4.13 4.23 1x53A3 VAL 61 HB -0.12 -0.12 0.06 -0.04 2.12 1.90 1x53A3 VAL 61 HG13 -1.49 0.02 -0.09 -0.04 0.97 -0.64 1x53A3 VAL 61 HG23 -0.30 -0.02 -0.20 -0.04 0.95 0.40 1x53A3 SER 62 H -0.68 0.31 0.11 -0.55 8.46 7.65 1x53A3 SER 62 HA -0.78 0.43 1.11 -0.75 4.49 4.50 1x53A3 SER 62 HB2 -0.59 -0.05 0.08 -0.04 3.95 3.36 1x53A3 SER 62 HB3 -1.40 -0.02 -0.14 -0.04 3.93 2.33 1x53A3 GLY 63 H -0.67 0.19 0.23 -0.55 8.43 7.63 1x53A3 GLY 63 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 1x53A3 GLY 63 HA3 -0.33 0.38 0.49 -0.51 4.01 4.04 1x53A3 GLU 64 H 0.32 0.08 0.31 -0.55 8.60 8.76 1x53A3 GLU 64 HA 0.22 0.43 0.87 -0.75 4.29 5.06 1x53A3 GLU 64 HB2 0.03 0.22 0.08 -0.04 2.09 2.38 1x53A3 GLU 64 HB3 -0.07 -0.04 -0.25 -0.04 1.99 1.59 1x53A3 GLU 64 HG2 0.02 -0.16 0.05 -0.04 2.34 2.21 1x53A3 GLU 64 HG3 0.09 0.04 -0.41 -0.04 2.34 2.01 1x53A3 PHE 65 H 0.44 0.59 0.14 -0.55 8.34 8.97 1x53A3 PHE 65 HA 0.12 0.08 0.74 -0.75 4.62 4.80 1x53A3 PHE 65 HB2 0.07 0.06 0.39 -0.04 3.15 3.63 1x53A3 PHE 65 HB3 0.06 -0.03 -0.01 -0.04 3.06 3.05 1x53A3 PHE 65 HD2 0.16 -0.09 -0.15 -0.04 7.28 7.16 1x53A3 PHE 65 HE2 0.00 -0.00 -0.11 -0.04 7.38 7.23 1x53A3 PHE 65 HZ -0.03 0.19 -0.08 -0.04 7.32 7.35 1x53A3 THR 66 H 0.07 0.69 0.65 -0.55 8.28 9.14 1x53A3 THR 66 HA 0.09 0.16 0.87 -0.75 4.39 4.76 1x53A3 THR 66 HB 0.06 -0.03 0.02 -0.04 4.32 4.33 1x53A3 THR 66 HG23 0.07 0.01 -0.09 -0.04 1.22 1.16 1x53A3 ASP 67 H 0.02 0.55 0.42 -0.55 8.40 8.84 1x53A3 ASP 67 HA 0.10 0.17 0.80 -0.75 4.63 4.94 1x53A3 ASP 67 HB2 0.09 0.04 -0.16 -0.04 2.71 2.63 1x53A3 ASP 67 HB3 0.08 -0.09 0.01 -0.04 2.70 2.66 1x53A3 LEU 68 H 0.12 0.25 0.08 -0.55 8.37 8.28 1x53A3 LEU 68 HA 0.12 0.16 0.90 -0.75 4.35 4.77 1x53A3 LEU 68 HB2 0.15 -0.02 0.06 -0.04 1.64 1.79 1x53A3 LEU 68 HB3 0.19 0.04 -0.04 -0.04 1.64 1.79 1x53A3 LEU 68 HG 0.21 -0.07 -0.65 -0.04 1.64 1.09 1x53A3 LEU 68 HD13 0.29 0.01 -0.30 -0.04 0.93 0.89 1x53A3 LEU 68 HD23 0.13 0.01 0.03 -0.04 0.89 1.02 1x53A3 VAL 69 H 0.23 0.55 0.26 -0.55 8.24 8.73 1x53A3 VAL 69 HA 0.09 0.24 0.97 -0.75 4.13 4.68 1x53A3 VAL 69 HB 0.15 -0.22 0.13 -0.04 2.12 2.14 1x53A3 VAL 69 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.92 1x53A3 VAL 69 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.84 1x53A3 PRO 70 HA -0.01 0.01 0.35 -0.51 4.44 4.27 1x53A3 PRO 70 HB2 -0.07 0.04 0.10 -0.04 2.28 2.31 1x53A3 PRO 70 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1x53A3 PRO 70 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 1x53A3 PRO 70 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1x53A3 PRO 70 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1x53A3 PRO 70 HD3 0.05 0.23 0.25 -0.04 3.65 4.15 1x53A3 GLU 71 H -1.23 0.13 0.18 -0.55 8.60 7.13 1x53A3 GLU 71 HA -1.56 0.00 0.23 -0.75 4.29 2.21 1x53A3 GLU 71 HB2 -0.27 0.10 -0.07 -0.04 2.09 1.80 1x53A3 GLU 71 HB3 -0.37 -0.11 0.03 -0.04 1.99 1.50 1x53A3 GLU 71 HG2 -0.25 0.03 -0.00 -0.04 2.34 2.07 1x53A3 GLU 71 HG3 -0.23 -0.03 -0.04 -0.04 2.34 2.00 1x53A3 LYS 72 H -0.40 0.24 -0.49 -0.55 8.42 7.21 1x53A3 LYS 72 HA -0.06 0.23 0.97 -0.75 4.32 4.71 1x53A3 LYS 72 HB2 -0.04 -0.16 -0.14 -0.04 1.87 1.49 1x53A3 LYS 72 HB3 -0.04 -0.03 -0.05 -0.04 1.79 1.62 1x53A3 LYS 72 HG2 -0.11 0.23 -0.27 -0.04 1.46 1.27 1x53A3 LYS 72 HG3 -0.07 -0.09 -0.09 -0.04 1.46 1.18 1x53A3 LYS 72 HD2 -0.05 -0.00 0.06 -0.04 1.69 1.65 1x53A3 LYS 72 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1x53A3 LYS 72 HE2 -0.08 -0.03 -0.03 -0.04 2.99 2.81 1x53A3 LYS 72 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1x53A3 HIS 73 H 0.14 0.24 0.17 -0.55 8.41 8.42 1x53A3 HIS 73 HA 0.21 0.04 0.50 -0.75 4.63 4.62 1x53A3 HIS 73 HB2 0.03 0.31 0.27 -0.04 3.26 3.82 1x53A3 HIS 73 HB3 0.02 -0.03 -0.35 -0.04 3.20 2.80 1x53A3 HIS 73 HD2 0.01 0.07 -0.13 -0.04 6.97 6.87 1x53A3 HIS 73 HE1 0.03 -0.06 -0.20 -0.04 7.75 7.48 1x53A3 ILE 74 H -0.12 0.72 0.21 -0.55 8.25 8.52 1x53A3 ILE 74 HA -0.21 0.16 0.93 -0.75 4.18 4.31 1x53A3 ILE 74 HB -0.02 -0.08 0.03 -0.04 1.89 1.78 1x53A3 ILE 74 HG12 0.19 0.04 -0.03 -0.04 1.49 1.65 1x53A3 ILE 74 HG13 0.36 -0.14 -0.68 -0.04 1.21 0.71 1x53A3 ILE 74 HG23 -0.34 0.02 -0.14 -0.04 0.93 0.42 1x53A3 ILE 74 HD13 0.26 0.00 -0.16 -0.04 0.88 0.94 1x53A3 VAL 75 H -0.26 0.56 0.29 -0.55 8.24 8.29 1x53A3 VAL 75 HA -0.12 0.40 1.33 -0.75 4.13 4.98 1x53A3 VAL 75 HB -0.03 -0.14 0.20 -0.04 2.12 2.10 1x53A3 VAL 75 HG13 0.03 0.06 -0.02 -0.04 0.97 1.00 1x53A3 VAL 75 HG23 -0.25 0.00 -0.15 -0.04 0.95 0.51 1x53A3 MET 76 H 0.00 0.81 0.46 -0.55 8.47 9.20 1x53A3 MET 76 HA 0.08 0.12 0.96 -0.75 4.52 4.93 1x53A3 MET 76 HB2 0.26 0.02 -0.13 -0.04 2.15 2.26 1x53A3 MET 76 HB3 -0.43 -0.08 -0.23 -0.04 2.03 1.25 1x53A3 MET 76 HG2 0.03 -0.04 -0.12 -0.04 2.63 2.46 1x53A3 MET 76 HG3 0.38 0.22 -0.22 -0.04 2.56 2.90 1x53A3 MET 76 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 1x53A3 LYS 77 H 0.32 0.26 0.40 -0.55 8.42 8.83 1x53A3 LYS 77 HA 0.32 0.35 1.02 -0.75 4.32 5.26 1x53A3 LYS 77 HB2 0.14 -0.13 0.20 -0.04 1.87 2.05 1x53A3 LYS 77 HB3 0.39 0.01 0.03 -0.04 1.79 2.18 1x53A3 LYS 77 HG2 0.17 0.03 -0.16 -0.04 1.46 1.46 1x53A3 LYS 77 HG3 0.09 0.01 -0.07 -0.04 1.46 1.46 1x53A3 LYS 77 HD2 -0.17 -0.02 -0.09 -0.04 1.69 1.36 1x53A3 LYS 77 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 1x53A3 LYS 77 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 1x53A3 LYS 77 HE3 -0.28 -0.02 -0.07 -0.04 2.99 2.58 1x53A3 TRP 78 H 0.52 0.35 0.45 -0.55 7.97 8.75 1x53A3 TRP 78 HA 0.23 0.36 0.99 -0.75 4.62 5.44 1x53A3 TRP 78 HB2 0.33 -0.01 -0.17 -0.04 3.23 3.34 1x53A3 TRP 78 HB3 0.24 -0.08 -0.00 -0.04 3.23 3.35 1x53A3 TRP 78 HD1 0.25 -0.01 -0.09 -0.04 7.22 7.33 1x53A3 TRP 78 HE1 -0.29 -0.01 -0.06 -0.04 10.20 9.80 1x53A3 TRP 78 HE3 -0.55 -0.03 -0.47 -0.04 7.59 6.49 1x53A3 TRP 78 HZ2 -0.47 0.04 -0.05 -0.04 7.44 6.92 1x53A3 TRP 78 HZ3 -1.76 -0.08 -0.19 -0.04 7.13 5.06 1x53A3 TRP 78 HH2 -2.13 0.01 -0.13 -0.04 7.19 4.90 1x53A3 ARG 79 H -1.31 0.39 0.32 -0.55 8.46 7.31 1x53A3 ARG 79 HA -1.39 0.01 0.49 -0.75 4.34 2.69 1x53A3 ARG 79 HB2 -0.21 0.07 0.29 -0.04 1.90 2.00 1x53A3 ARG 79 HB3 -0.26 0.04 0.07 -0.04 1.80 1.62 1x53A3 ARG 79 HG2 -0.84 -0.07 -0.28 -0.04 1.67 0.44 1x53A3 ARG 79 HG3 -0.69 -0.07 -0.28 -0.04 1.67 0.59 1x53A3 ARG 79 HD2 -1.91 0.04 -0.14 -0.04 3.22 1.17 1x53A3 ARG 79 HD3 -0.99 -0.10 -0.16 -0.04 3.22 1.93 1x53A3 PHE 80 H -1.69 0.12 0.26 -0.55 8.34 6.47 1x53A3 PHE 80 HA -0.68 0.43 1.10 -0.75 4.62 4.72 1x53A3 PHE 80 HB2 -1.32 -0.02 0.19 -0.04 3.15 1.95 1x53A3 PHE 80 HB3 -0.25 -0.17 0.19 -0.04 3.06 2.79 1x53A3 PHE 80 HD2 -0.05 0.12 0.05 -0.04 7.28 7.35 1x53A3 PHE 80 HE2 0.26 -0.00 -0.12 -0.04 7.38 7.47 1x53A3 PHE 80 HZ 0.31 0.07 -0.09 -0.04 7.32 7.57 1x53A3 LYS 81 H 0.05 0.38 0.38 -0.55 8.42 8.68 1x53A3 LYS 81 HA -0.04 0.12 0.52 -0.75 4.32 4.16 1x53A3 LYS 81 HB2 0.03 0.14 0.25 -0.04 1.87 2.25 1x53A3 LYS 81 HB3 -0.01 -0.07 0.23 -0.04 1.79 1.90 1x53A3 LYS 81 HG2 0.01 -0.02 0.21 -0.04 1.46 1.62 1x53A3 LYS 81 HG3 0.01 0.09 0.10 -0.04 1.46 1.61 1x53A3 LYS 81 HD2 -0.00 -0.01 -0.45 -0.04 1.69 1.18 1x53A3 LYS 81 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1x53A3 LYS 81 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1x53A3 LYS 81 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1x53A3 SER 82 H 0.07 -0.12 -0.32 -0.55 8.46 7.55 1x53A3 SER 82 HA 0.06 0.24 0.87 -0.75 4.49 4.91 1x53A3 SER 82 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1x53A3 SER 82 HB3 0.09 -0.07 0.01 -0.04 3.93 3.93 1x53A3 TRP 83 H 0.30 -0.12 -0.18 -0.55 7.97 7.43 1x53A3 TRP 83 HA 0.02 -0.02 0.37 -0.75 4.62 4.24 1x53A3 TRP 83 HB2 -0.04 0.15 0.22 -0.04 3.23 3.52 1x53A3 TRP 83 HB3 -0.03 0.16 0.13 -0.04 3.23 3.46 1x53A3 TRP 83 HD1 0.18 -0.02 -0.02 -0.04 7.22 7.31 1x53A3 TRP 83 HE1 0.45 0.00 0.00 -0.04 10.20 10.62 1x53A3 TRP 83 HE3 0.04 0.44 0.21 -0.04 7.59 8.24 1x53A3 TRP 83 HZ2 0.25 0.01 -0.07 -0.04 7.44 7.59 1x53A3 TRP 83 HZ3 0.26 0.09 -0.01 -0.04 7.13 7.43 1x53A3 TRP 83 HH2 0.26 -0.07 -0.08 -0.04 7.19 7.25 1x53A3 PRO 84 HA 0.04 0.06 0.35 -0.51 4.44 4.37 1x53A3 PRO 84 HB2 -0.00 0.06 -0.10 -0.04 2.28 2.20 1x53A3 PRO 84 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.07 1x53A3 PRO 84 HG2 -0.46 0.02 0.07 -0.04 2.03 1.62 1x53A3 PRO 84 HG3 -0.15 0.04 0.11 -0.04 2.03 1.98 1x53A3 PRO 84 HD2 -0.33 0.10 0.19 -0.04 3.68 3.60 1x53A3 PRO 84 HD3 -0.19 0.08 0.22 -0.04 3.65 3.72 1x53A3 GLU 85 H 0.06 0.08 0.12 -0.55 8.60 8.32 1x53A3 GLU 85 HA 0.11 0.11 0.57 -0.75 4.29 4.33 1x53A3 GLU 85 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 1x53A3 GLU 85 HB3 0.07 -0.02 0.14 -0.04 1.99 2.13 1x53A3 GLU 85 HG2 0.08 0.01 -0.25 -0.04 2.34 2.15 1x53A3 GLU 85 HG3 0.09 -0.02 0.01 -0.04 2.34 2.38 1x53A3 GLY 86 H 0.21 0.17 0.13 -0.55 8.43 8.39 1x53A3 GLY 86 HA2 0.34 -0.00 0.27 -0.51 4.01 4.12 1x53A3 GLY 86 HA3 0.17 0.06 0.41 -0.51 4.01 4.14 1x53A3 HIS 87 H 0.26 0.21 -0.24 -0.55 8.41 8.09 1x53A3 HIS 87 HA 0.20 0.16 0.87 -0.75 4.63 5.10 1x53A3 HIS 87 HB2 0.05 0.02 -0.38 -0.04 3.26 2.91 1x53A3 HIS 87 HB3 0.07 0.00 0.02 -0.04 3.20 3.26 1x53A3 HIS 87 HD2 -0.25 -0.05 -0.18 -0.04 6.97 6.44 1x53A3 HIS 87 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.57 1x53A3 PHE 88 H 0.31 0.19 0.07 -0.55 8.34 8.35 1x53A3 PHE 88 HA 0.46 0.29 0.95 -0.75 4.62 5.57 1x53A3 PHE 88 HB2 0.11 -0.01 -0.05 -0.04 3.15 3.16 1x53A3 PHE 88 HB3 0.18 -0.11 0.04 -0.04 3.06 3.13 1x53A3 PHE 88 HD2 0.06 -0.07 -0.37 -0.04 7.28 6.86 1x53A3 PHE 88 HE2 -0.05 -0.06 -0.21 -0.04 7.38 7.02 1x53A3 PHE 88 HZ -0.04 0.02 -0.13 -0.04 7.32 7.12 1x53A3 ALA 89 H 0.55 0.47 0.38 -0.55 8.40 9.25 1x53A3 ALA 89 HA 0.25 0.24 0.93 -0.75 4.34 5.01 1x53A3 ALA 89 HB3 0.45 0.02 -0.23 -0.04 1.41 1.60 1x53A3 THR 90 H 0.15 0.43 0.21 -0.55 8.28 8.52 1x53A3 THR 90 HA 0.17 0.12 0.65 -0.75 4.39 4.57 1x53A3 THR 90 HB 0.08 0.00 0.30 -0.04 4.32 4.66 1x53A3 THR 90 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 1x53A3 ILE 91 H 0.20 0.81 0.57 -0.55 8.25 9.27 1x53A3 ILE 91 HA 0.07 0.20 0.97 -0.75 4.18 4.66 1x53A3 ILE 91 HB 0.31 0.09 0.04 -0.04 1.89 2.30 1x53A3 ILE 91 HG12 0.43 0.00 -0.13 -0.04 1.49 1.75 1x53A3 ILE 91 HG13 0.07 -0.06 -0.13 -0.04 1.21 1.05 1x53A3 ILE 91 HG23 0.24 -0.04 -0.20 -0.04 0.93 0.89 1x53A3 ILE 91 HD13 0.33 -0.03 -0.48 -0.04 0.88 0.67 1x53A3 THR 92 H 0.01 0.35 0.16 -0.55 8.28 8.25 1x53A3 THR 92 HA -0.07 0.32 1.21 -0.75 4.39 5.09 1x53A3 THR 92 HB 0.02 0.02 0.21 -0.04 4.32 4.53 1x53A3 THR 92 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 1x53A3 LEU 93 H -0.08 0.62 0.32 -0.55 8.37 8.67 1x53A3 LEU 93 HA -0.11 0.20 0.67 -0.75 4.35 4.35 1x53A3 LEU 93 HB2 -0.12 -0.00 0.08 -0.04 1.64 1.56 1x53A3 LEU 93 HB3 -0.47 -0.02 -0.08 -0.04 1.64 1.03 1x53A3 LEU 93 HG 0.12 -0.05 -0.10 -0.04 1.64 1.56 1x53A3 LEU 93 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.74 1x53A3 LEU 93 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1x53A3 THR 94 H -0.29 0.18 0.12 -0.55 8.28 7.74 1x53A3 THR 94 HA 0.08 0.13 0.94 -0.75 4.39 4.78 1x53A3 THR 94 HB -0.06 -0.09 0.12 -0.04 4.32 4.25 1x53A3 THR 94 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 1x53A3 PHE 95 H 0.30 0.53 0.07 -0.55 8.34 8.70 1x53A3 PHE 95 HA -0.11 0.13 0.77 -0.75 4.62 4.66 1x53A3 PHE 95 HB2 -0.14 0.08 -0.16 -0.04 3.15 2.90 1x53A3 PHE 95 HB3 -0.12 -0.07 -0.11 -0.04 3.06 2.72 1x53A3 PHE 95 HD2 -0.13 0.03 -0.31 -0.04 7.28 6.83 1x53A3 PHE 95 HE2 -0.11 -0.00 -0.49 -0.04 7.38 6.74 1x53A3 PHE 95 HZ -0.20 0.05 -0.25 -0.04 7.32 6.88 1x53A3 ILE 96 H -0.00 0.17 0.16 -0.55 8.25 8.03 1x53A3 ILE 96 HA 0.01 0.23 1.00 -0.75 4.18 4.67 1x53A3 ILE 96 HB -0.02 -0.12 0.13 -0.04 1.89 1.83 1x53A3 ILE 96 HG12 -0.02 0.03 -0.09 -0.04 1.49 1.37 1x53A3 ILE 96 HG13 -0.03 0.04 -0.30 -0.04 1.21 0.88 1x53A3 ILE 96 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.88 1x53A3 ILE 96 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.76 1x53A3 ASP 97 H -0.01 0.22 0.21 -0.55 8.40 8.28 1x53A3 ASP 97 HA -0.00 0.12 0.98 -0.75 4.63 4.97 1x53A3 ASP 97 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 1x53A3 ASP 97 HB3 -0.01 0.06 0.21 -0.04 2.70 2.91 1x53A3 LYS 98 H -0.00 0.23 0.29 -0.55 8.42 8.38 1x53A3 LYS 98 HA -0.01 0.23 0.90 -0.75 4.32 4.69 1x53A3 LYS 98 HB2 -0.00 -0.10 0.08 -0.04 1.87 1.81 1x53A3 LYS 98 HB3 -0.01 0.01 0.12 -0.04 1.79 1.88 1x53A3 LYS 98 HG2 -0.00 0.07 -0.18 -0.04 1.46 1.30 1x53A3 LYS 98 HG3 -0.00 -0.06 -0.19 -0.04 1.46 1.17 1x53A3 LYS 98 HD2 -0.01 0.13 -0.16 -0.04 1.69 1.61 1x53A3 LYS 98 HD3 -0.01 -0.08 -0.28 -0.04 1.68 1.26 1x53A3 LYS 98 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 1x53A3 LYS 98 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1x53A3 ASN 99 H -0.01 0.00 0.05 -0.55 8.53 8.03 1x53A3 ASN 99 HA -0.01 0.00 0.32 -0.75 4.76 4.32 1x53A3 ASN 99 HB2 -0.01 -0.03 -0.32 -0.04 2.88 2.48 1x53A3 ASN 99 HB3 -0.00 0.16 0.36 -0.04 2.79 3.26 1x53A3 ASN 99 HD21 -0.00 0.04 0.12 -0.04 7.03 7.15 1x53A3 ASN 99 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1x53A3 GLY 100 H -0.01 -0.02 -0.06 -0.55 8.43 7.79 1x53A3 GLY 100 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 1x53A3 GLY 100 HA3 0.00 0.26 0.66 -0.51 4.01 4.42 1x53A3 GLU 101 H -0.00 0.07 -0.17 -0.55 8.60 7.95 1x53A3 GLU 101 HA 0.01 0.28 1.05 -0.75 4.29 4.88 1x53A3 GLU 101 HB2 0.01 -0.10 -0.07 -0.04 2.09 1.89 1x53A3 GLU 101 HB3 0.02 0.19 -0.07 -0.04 1.99 2.09 1x53A3 GLU 101 HG2 0.01 0.10 -0.33 -0.04 2.34 2.07 1x53A3 GLU 101 HG3 0.00 -0.04 -0.26 -0.04 2.34 2.00 1x53A3 THR 102 H 0.05 0.46 0.38 -0.55 8.28 8.62 1x53A3 THR 102 HA 0.02 0.34 1.10 -0.75 4.39 5.09 1x53A3 THR 102 HB 0.01 -0.07 -0.01 -0.04 4.32 4.20 1x53A3 THR 102 HG23 0.07 -0.01 -0.22 -0.04 1.22 1.01 1x53A3 GLU 103 H 0.00 0.33 0.18 -0.55 8.60 8.56 1x53A3 GLU 103 HA 0.02 0.21 0.86 -0.75 4.29 4.63 1x53A3 GLU 103 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1x53A3 GLU 103 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.02 1x53A3 GLU 103 HG2 -0.05 0.06 -0.31 -0.04 2.34 2.00 1x53A3 GLU 103 HG3 -0.03 -0.03 -0.22 -0.04 2.34 2.02 1x53A3 LEU 104 H 0.04 0.39 0.28 -0.55 8.37 8.54 1x53A3 LEU 104 HA -0.41 0.37 0.78 -0.75 4.35 4.33 1x53A3 LEU 104 HB2 -0.61 -0.03 0.00 -0.04 1.64 0.97 1x53A3 LEU 104 HB3 -0.19 -0.03 0.21 -0.04 1.64 1.59 1x53A3 LEU 104 HG -0.35 -0.00 -0.30 -0.04 1.64 0.96 1x53A3 LEU 104 HD13 -1.24 -0.03 -0.20 -0.04 0.93 -0.58 1x53A3 LEU 104 HD23 -0.41 -0.00 -0.09 -0.04 0.89 0.35 1x53A3 CYS 105 H -0.21 0.71 0.37 -0.55 8.50 8.82 1x53A3 CYS 105 HA -0.10 0.06 0.85 -0.75 4.58 4.63 1x53A3 CYS 105 HB2 -0.08 0.00 -0.01 -0.04 2.97 2.85 1x53A3 CYS 105 HB3 -0.08 -0.01 0.19 -0.04 2.97 3.03 1x53A3 MET 106 H -0.07 0.72 0.39 -0.55 8.47 8.97 1x53A3 MET 106 HA -0.06 0.08 0.72 -0.75 4.52 4.50 1x53A3 MET 106 HB2 0.15 -0.04 0.07 -0.04 2.15 2.29 1x53A3 MET 106 HB3 -0.14 0.03 0.28 -0.04 2.03 2.16 1x53A3 MET 106 HG2 0.04 -0.05 -0.08 -0.04 2.63 2.49 1x53A3 MET 106 HG3 -0.41 -0.02 -0.05 -0.04 2.56 2.04 1x53A3 MET 106 HE3 -1.64 0.00 -0.03 -0.04 2.10 0.39 1x53A3 GLU 107 H -0.07 0.21 0.05 -0.55 8.60 8.26 1x53A3 GLU 107 HA -0.11 0.10 0.87 -0.75 4.29 4.40 1x53A3 GLU 107 HB2 -0.05 0.06 -0.15 -0.04 2.09 1.92 1x53A3 GLU 107 HB3 -0.02 0.01 0.23 -0.04 1.99 2.16 1x53A3 GLU 107 HG2 -0.04 -0.01 -0.16 -0.04 2.34 2.08 1x53A3 GLU 107 HG3 -0.05 -0.00 -0.04 -0.04 2.34 2.21 1x53A3 GLY 108 H -0.18 0.35 0.00 -0.55 8.43 8.06 1x53A3 GLY 108 HA2 -0.00 0.45 1.06 -0.51 4.01 5.00 1x53A3 GLY 108 HA3 -0.12 -0.01 0.27 -0.51 4.01 3.64 1x53A3 ARG 109 H 0.05 0.62 0.20 -0.55 8.46 8.77 1x53A3 ARG 109 HA 0.00 0.09 0.95 -0.75 4.34 4.63 1x53A3 ARG 109 HB2 0.01 0.01 -0.00 -0.04 1.90 1.88 1x53A3 ARG 109 HB3 -0.00 0.02 -0.14 -0.04 1.80 1.63 1x53A3 ARG 109 HG2 0.04 0.17 0.25 -0.04 1.67 2.08 1x53A3 ARG 109 HG3 0.03 -0.02 0.10 -0.04 1.67 1.74 1x53A3 ARG 109 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1x53A3 ARG 109 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1x53A3 GLY 110 H 0.04 0.49 0.29 -0.55 8.43 8.69 1x53A3 GLY 110 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1x53A3 GLY 110 HA3 0.07 0.20 1.00 -0.51 4.01 4.78 1x53A3 ILE 111 H 0.07 0.16 0.19 -0.55 8.25 8.12 1x53A3 ILE 111 HA 0.17 0.19 0.47 -0.75 4.18 4.26 1x53A3 ILE 111 HB 0.06 -0.02 -0.04 -0.04 1.89 1.85 1x53A3 ILE 111 HG12 0.19 0.01 -0.12 -0.04 1.49 1.53 1x53A3 ILE 111 HG13 0.55 0.08 -0.13 -0.04 1.21 1.66 1x53A3 ILE 111 HG23 0.17 0.01 -0.26 -0.04 0.93 0.82 1x53A3 ILE 111 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.69 1x53A3 PRO 112 HA -0.17 0.33 0.50 -0.51 4.44 4.59 1x53A3 PRO 112 HB2 -0.40 -0.25 0.06 -0.04 2.28 1.66 1x53A3 PRO 112 HB3 -0.48 0.11 0.12 -0.04 2.02 1.73 1x53A3 PRO 112 HG2 -2.18 -0.00 0.09 -0.04 2.03 -0.11 1x53A3 PRO 112 HG3 -1.13 0.14 0.10 -0.04 2.03 1.10 1x53A3 PRO 112 HD2 -1.00 0.02 0.12 -0.04 3.68 2.78 1x53A3 PRO 112 HD3 -0.64 0.35 0.24 -0.04 3.65 3.55 1x53A3 ALA 113 H -0.07 0.76 0.09 -0.55 8.40 8.63 1x53A3 ALA 113 HA -0.02 0.02 0.25 -0.75 4.34 3.84 1x53A3 ALA 113 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 1x53A3 PRO 114 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1x53A3 PRO 114 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 1x53A3 PRO 114 HB3 -0.03 0.07 0.08 -0.04 2.02 2.09 1x53A3 PRO 114 HG2 -0.09 0.08 0.08 -0.04 2.03 2.06 1x53A3 PRO 114 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 1x53A3 PRO 114 HD2 -0.13 0.01 -0.05 -0.04 3.68 3.46 1x53A3 PRO 114 HD3 -0.06 0.13 0.16 -0.04 3.65 3.84 1x53A3 GLU 115 H -0.06 0.17 -0.44 -0.55 8.60 7.72 1x53A3 GLU 115 HA 0.14 0.13 0.67 -0.75 4.29 4.47 1x53A3 GLU 115 HB2 0.03 0.07 -0.02 -0.04 2.09 2.14 1x53A3 GLU 115 HB3 0.55 -0.05 0.07 -0.04 1.99 2.52 1x53A3 GLU 115 HG2 0.18 0.01 -0.03 -0.04 2.34 2.46 1x53A3 GLU 115 HG3 0.05 0.01 -0.19 -0.04 2.34 2.17 1x53A3 GLU 116 H 0.03 0.28 -0.57 -0.55 8.60 7.79 1x53A3 GLU 116 HA 0.09 -0.03 0.19 -0.75 4.29 3.79 1x53A3 GLU 116 HB2 0.01 0.03 -0.01 -0.04 2.09 2.07 1x53A3 GLU 116 HB3 0.02 0.15 0.15 -0.04 1.99 2.27 1x53A3 GLU 116 HG2 0.00 -0.03 -0.35 -0.04 2.34 1.93 1x53A3 GLU 116 HG3 -0.01 -0.06 -0.14 -0.04 2.34 2.09 1x53A3 GLU 117 H 0.05 0.25 -0.18 -0.55 8.60 8.17 1x53A3 GLU 117 HA 0.03 0.03 0.31 -0.75 4.29 3.91 1x53A3 GLU 117 HB2 0.03 0.05 0.08 -0.04 2.09 2.20 1x53A3 GLU 117 HB3 0.05 -0.01 0.09 -0.04 1.99 2.09 1x53A3 GLU 117 HG2 0.05 0.01 -0.35 -0.04 2.34 2.02 1x53A3 GLU 117 HG3 0.03 -0.00 -0.04 -0.04 2.34 2.28 1x53A3 ARG 118 H 0.11 0.15 -0.15 -0.55 8.46 8.02 1x53A3 ARG 118 HA 0.12 0.01 0.29 -0.75 4.34 4.00 1x53A3 ARG 118 HB2 0.12 0.01 0.09 -0.04 1.90 2.07 1x53A3 ARG 118 HB3 0.24 0.06 0.07 -0.04 1.80 2.13 1x53A3 ARG 118 HG2 0.24 0.00 -0.29 -0.04 1.67 1.59 1x53A3 ARG 118 HG3 0.08 -0.00 -0.01 -0.04 1.67 1.69 1x53A3 ARG 118 HD2 0.13 0.01 -0.02 -0.04 3.22 3.30 1x53A3 ARG 118 HD3 0.31 -0.00 -0.09 -0.04 3.22 3.40 1x53A3 THR 119 H 0.30 0.69 -0.40 -0.55 8.28 8.31 1x53A3 THR 119 HA 0.45 -0.02 0.26 -0.75 4.39 4.33 1x53A3 THR 119 HB 0.18 0.18 0.18 -0.04 4.32 4.81 1x53A3 THR 119 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.96 1x53A3 ARG 120 H 0.04 0.58 0.07 -0.55 8.46 8.60 1x53A3 ARG 120 HA -0.10 -0.08 0.37 -0.75 4.34 3.77 1x53A3 ARG 120 HB2 -0.08 0.09 0.12 -0.04 1.90 2.00 1x53A3 ARG 120 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 1x53A3 ARG 120 HG2 -0.12 -0.08 -0.00 -0.04 1.67 1.43 1x53A3 ARG 120 HG3 -0.26 -0.04 0.01 -0.04 1.67 1.34 1x53A3 ARG 120 HD2 -0.08 0.04 -0.02 -0.04 3.22 3.11 1x53A3 ARG 120 HD3 -0.07 0.00 -0.04 -0.04 3.22 3.07 1x53A3 GLN 121 H 0.05 0.72 -0.26 -0.55 8.47 8.44 1x53A3 GLN 121 HA -0.00 -0.04 0.38 -0.75 4.36 3.94 1x53A3 GLN 121 HB2 0.08 0.17 0.11 -0.04 2.15 2.47 1x53A3 GLN 121 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 1x53A3 GLN 121 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.29 1x53A3 GLN 121 HG3 0.05 0.10 -0.32 -0.04 2.39 2.18 1x53A3 GLN 121 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1x53A3 GLN 121 HE22 0.03 0.00 -0.04 -0.04 7.69 7.63 1x53A3 GLY 122 H 0.11 0.80 -0.07 -0.55 8.43 8.73 1x53A3 GLY 122 HA2 -0.40 0.06 0.69 -0.51 4.01 3.85 1x53A3 GLY 122 HA3 0.16 0.01 0.33 -0.51 4.01 4.00 1x53A3 TRP 123 H -0.03 0.37 -0.56 -0.55 7.97 7.21 1x53A3 TRP 123 HA -0.44 0.13 0.64 -0.75 4.62 4.20 1x53A3 TRP 123 HB2 -0.43 0.19 -0.07 -0.04 3.23 2.88 1x53A3 TRP 123 HB3 -0.46 -0.13 0.17 -0.04 3.23 2.77 1x53A3 TRP 123 HD1 -1.19 0.00 -0.21 -0.04 7.22 5.78 1x53A3 TRP 123 HE1 -1.54 -0.02 -0.11 -0.04 10.20 8.49 1x53A3 TRP 123 HE3 -0.83 -0.05 -0.39 -0.04 7.59 6.28 1x53A3 TRP 123 HZ2 -0.47 -0.00 -0.11 -0.04 7.44 6.82 1x53A3 TRP 123 HZ3 -0.22 -0.03 -0.09 -0.04 7.13 6.75 1x53A3 TRP 123 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.05 1x53A3 GLN 124 H -0.01 0.44 0.16 -0.55 8.47 8.51 1x53A3 GLN 124 HA -0.39 -0.04 0.58 -0.75 4.36 3.76 1x53A3 GLN 124 HB2 -0.05 0.14 0.07 -0.04 2.15 2.27 1x53A3 GLN 124 HB3 -0.11 -0.10 0.10 -0.04 2.02 1.86 1x53A3 GLN 124 HG2 0.02 0.02 0.01 -0.04 2.40 2.42 1x53A3 GLN 124 HG3 -0.29 -0.02 0.01 -0.04 2.39 2.06 1x53A3 GLN 124 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.89 1x53A3 GLN 124 HE22 -0.05 0.06 -0.03 -0.04 7.69 7.63 1x53A3 ARG 125 H -0.21 0.30 -0.17 -0.55 8.46 7.83 1x53A3 ARG 125 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1x53A3 ARG 125 HB2 -0.58 0.03 0.10 -0.04 1.90 1.41 1x53A3 ARG 125 HB3 -0.06 0.02 -0.04 -0.04 1.80 1.68 1x53A3 ARG 125 HG2 -0.04 -0.12 0.14 -0.04 1.67 1.61 1x53A3 ARG 125 HG3 -0.04 0.16 0.14 -0.04 1.67 1.89 1x53A3 ARG 125 HD2 0.09 -0.02 0.07 -0.04 3.22 3.31 1x53A3 ARG 125 HD3 0.04 -0.04 0.04 -0.04 3.22 3.22 1x53A3 TYR 126 H -0.26 0.01 -1.12 -0.55 8.29 6.37 1x53A3 TYR 126 HA 0.18 0.24 0.85 -0.75 4.56 5.08 1x53A3 TYR 126 HB2 0.23 0.03 -0.06 -0.04 3.06 3.22 1x53A3 TYR 126 HB3 0.24 0.02 0.02 -0.04 2.98 3.23 1x53A3 TYR 126 HD2 0.16 0.10 -0.35 -0.04 7.15 7.02 1x53A3 TYR 126 HE2 0.18 -0.02 -0.02 -0.04 6.85 6.95 1x53A3 TYR 127 H 0.08 0.32 0.09 -0.55 8.29 8.23 1x53A3 TYR 127 HA -0.34 0.09 0.43 -0.75 4.56 3.99 1x53A3 TYR 127 HB2 -0.45 0.14 0.18 -0.04 3.06 2.89 1x53A3 TYR 127 HB3 -0.38 -0.05 -0.00 -0.04 2.98 2.50 1x53A3 TYR 127 HD2 0.19 -0.00 -0.04 -0.04 7.15 7.25 1x53A3 TYR 127 HE2 0.22 -0.01 -0.08 -0.04 6.85 6.93 1x53A3 PHE 128 H -0.14 0.11 0.15 -0.55 8.34 7.91 1x53A3 PHE 128 HA 0.34 0.14 0.71 -0.75 4.62 5.06 1x53A3 PHE 128 HB2 0.11 -0.06 0.10 -0.04 3.15 3.27 1x53A3 PHE 128 HB3 0.05 0.04 -0.03 -0.04 3.06 3.09 1x53A3 PHE 128 HD2 0.34 0.04 -0.26 -0.04 7.28 7.36 1x53A3 PHE 128 HE2 0.40 0.00 -0.12 -0.04 7.38 7.63 1x53A3 PHE 128 HZ 0.25 0.06 -0.04 -0.04 7.32 7.55 1x53A3 GLU 129 H 0.19 0.14 -0.03 -0.55 8.60 8.37 1x53A3 GLU 129 HA 0.11 0.00 0.22 -0.75 4.29 3.87 1x53A3 GLU 129 HB2 0.09 0.05 -0.08 -0.04 2.09 2.11 1x53A3 GLU 129 HB3 0.11 0.09 -0.02 -0.04 1.99 2.12 1x53A3 GLU 129 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 1x53A3 GLU 129 HG3 0.06 -0.13 -0.23 -0.04 2.34 2.00 1x53A3 GLY 130 H 0.14 -0.03 -1.33 -0.55 8.43 6.67 1x53A3 GLY 130 HA2 0.20 0.10 0.60 -0.51 4.01 4.40 1x53A3 GLY 130 HA3 0.23 0.26 0.29 -0.51 4.01 4.28 1x53A3 ILE 131 H -0.16 0.41 0.02 -0.55 8.25 7.97 1x53A3 ILE 131 HA 0.13 -0.04 0.44 -0.75 4.18 3.96 1x53A3 ILE 131 HB 0.09 0.04 0.19 -0.04 1.89 2.16 1x53A3 ILE 131 HG12 -0.79 -0.07 0.11 -0.04 1.49 0.71 1x53A3 ILE 131 HG13 -1.24 0.17 0.24 -0.04 1.21 0.34 1x53A3 ILE 131 HG23 -0.47 -0.05 -0.08 -0.04 0.93 0.29 1x53A3 ILE 131 HD13 -0.75 -0.03 0.04 -0.04 0.88 0.10 1x53A3 LYS 132 H 0.18 0.77 -0.29 -0.55 8.42 8.53 1x53A3 LYS 132 HA 0.20 -0.21 0.14 -0.75 4.32 3.69 1x53A3 LYS 132 HB2 0.10 0.17 -0.26 -0.04 1.87 1.83 1x53A3 LYS 132 HB3 0.05 -0.00 -0.15 -0.04 1.79 1.65 1x53A3 LYS 132 HG2 -0.14 0.10 -0.40 -0.04 1.46 0.98 1x53A3 LYS 132 HG3 -0.02 -0.04 -0.18 -0.04 1.46 1.18 1x53A3 LYS 132 HD2 -0.03 -0.14 -0.30 -0.04 1.69 1.18 1x53A3 LYS 132 HD3 -0.05 0.05 -0.13 -0.04 1.68 1.52 1x53A3 LYS 132 HE2 -0.85 0.05 -0.10 -0.04 2.99 2.05 1x53A3 LYS 132 HE3 -0.29 -0.07 -0.07 -0.04 2.99 2.51 1x53A3 GLN 133 H 0.13 0.53 -0.65 -0.55 8.47 7.93 1x53A3 GLN 133 HA 0.08 0.12 0.82 -0.75 4.36 4.63 1x53A3 GLN 133 HB2 0.13 0.06 0.22 -0.04 2.15 2.52 1x53A3 GLN 133 HB3 0.09 -0.06 0.05 -0.04 2.02 2.06 1x53A3 GLN 133 HG2 0.10 -0.12 -0.09 -0.04 2.40 2.24 1x53A3 GLN 133 HG3 0.10 0.08 0.13 -0.04 2.39 2.66 1x53A3 GLN 133 HE21 0.07 -0.05 -0.29 -0.04 6.97 6.66 1x53A3 GLN 133 HE22 0.05 0.03 -0.07 -0.04 7.69 7.66 1x53A3 THR 134 H 0.18 0.69 0.22 -0.55 8.28 8.82 1x53A3 THR 134 HA 0.09 0.05 0.38 -0.75 4.39 4.16 1x53A3 THR 134 HB 0.43 -0.14 0.08 -0.04 4.32 4.65 1x53A3 THR 134 HG23 -0.06 0.04 -0.22 -0.04 1.22 0.93 1x53A3 PHE 135 H 0.32 0.32 0.05 -0.55 8.34 8.49 1x53A3 PHE 135 HA -0.15 0.11 0.61 -0.75 4.62 4.45 1x53A3 PHE 135 HB2 -1.01 0.03 0.02 -0.04 3.15 2.14 1x53A3 PHE 135 HB3 -1.20 -0.05 -0.02 -0.04 3.06 1.76 1x53A3 PHE 135 HD2 -0.04 -0.03 0.03 -0.04 7.28 7.20 1x53A3 PHE 135 HE2 0.11 -0.02 0.02 -0.04 7.38 7.45 1x53A3 PHE 135 HZ 0.06 -0.02 0.13 -0.04 7.32 7.45 1x53A3 GLY 136 H 0.05 0.16 -0.56 -0.55 8.43 7.53 1x53A3 GLY 136 HA2 0.10 0.26 0.34 -0.51 4.01 4.21 1x53A3 GLY 136 HA3 0.12 0.10 0.60 -0.51 4.01 4.32 1x53A3 TYR 137 H 0.15 0.13 -0.04 -0.55 8.29 7.98 1x53A3 TYR 137 HA 0.15 0.28 0.61 -0.75 4.56 4.84 1x53A3 TYR 137 HB2 0.42 -0.01 -0.13 -0.04 3.06 3.30 1x53A3 TYR 137 HB3 0.42 -0.18 0.06 -0.04 2.98 3.25 1x53A3 TYR 137 HD2 0.11 0.11 -0.48 -0.04 7.15 6.85 1x53A3 TYR 137 HE2 0.06 0.04 -0.14 -0.04 6.85 6.77 1x53A3 GLY 138 H 0.16 0.36 -0.37 -0.55 8.43 8.02 1x53A3 GLY 138 HA2 -0.04 0.13 0.95 -0.51 4.01 4.53 1x53A3 GLY 138 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1x53A3 ALA 139 H -0.03 0.12 0.17 -0.55 8.40 8.11 1x53A3 ALA 139 HA 0.02 0.18 0.87 -0.75 4.34 4.66 1x53A3 ALA 139 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1x53A3 SER 140 H 0.02 0.12 0.17 -0.55 8.46 8.22 1x53A3 SER 140 HA 0.01 0.19 0.82 -0.75 4.49 4.75 1x53A3 SER 140 HB2 0.02 -0.03 0.12 -0.04 3.95 4.01 1x53A3 SER 140 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1x53A3 GLY 141 H 0.01 0.42 0.30 -0.55 8.43 8.61 1x53A3 GLY 141 HA2 0.00 0.16 0.81 -0.51 4.01 4.47 1x53A3 GLY 141 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 1x53A3 PRO 142 HA 0.01 -0.02 0.38 -0.51 4.44 4.30 1x53A3 PRO 142 HB2 0.00 0.04 0.10 -0.04 2.28 2.37 1x53A3 PRO 142 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 1x53A3 PRO 142 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1x53A3 PRO 142 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1x53A3 PRO 142 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 1x53A3 PRO 142 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 1x53A3 SER 143 H 0.01 0.10 0.23 -0.55 8.46 8.24 1x53A3 SER 143 HA 0.01 -0.00 0.36 -0.75 4.49 4.10 1x53A3 SER 143 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1x53A3 SER 143 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 1x53A3 SER 144 H 0.01 0.49 -0.39 -0.55 8.46 8.01 1x53A3 SER 144 HA 0.01 0.02 0.55 -0.75 4.49 4.32 1x53A3 SER 144 HB2 0.01 0.02 -0.27 -0.04 3.95 3.66 1x53A3 SER 144 HB3 0.01 -0.08 -0.08 -0.04 3.93 3.74 1x53A3 GLY 145 H 0.01 0.16 0.02 -0.55 8.43 8.08 1x53A3 GLY 145 HA2 0.02 0.04 0.19 -0.51 4.01 3.75 1x53A3 GLY 145 HA3 0.01 0.20 0.44 -0.51 4.01 4.15