============================================================================= 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 -10.271 -3.569 -3.832 -99.200 -91.000 TYR 27 0.840 -9.059 8.886 -7.829 -99.200 -91.000 PHE 30 1.000 -7.218 2.222 -1.445 -99.200 -91.000 PHE 39 1.000 -9.884 1.394 4.715 -99.200 -91.000 HIS 41 0.900 -14.378 -0.621 11.164 -99.200 -91.000 PHE 54 1.000 -0.932 7.236 3.460 -99.200 -91.000 HIS 55 0.900 -0.815 8.279 11.207 -99.200 -91.000 PHE 65 1.000 -2.699 10.817 -0.872 -99.200 -91.000 HIS 73 0.900 -0.418 7.142 -10.733 -99.200 -91.000 TRP 78 1.040 1.348 1.855 3.911 -99.200 -91.000 TRP6 78 1.020 2.167 0.420 5.595 -99.200 -91.000 PHE 80 1.000 2.831 -1.183 9.961 -99.200 -91.000 TRP 83 1.040 8.081 0.028 8.976 -99.200 -91.000 TRP6 83 1.020 7.802 0.380 6.660 -99.200 -91.000 HIS 87 0.900 13.405 2.386 5.799 -99.200 -91.000 PHE 88 1.000 7.590 8.249 5.942 -99.200 -91.000 PHE 95 1.000 -7.730 3.318 -7.560 -99.200 -91.000 TRP 123 1.040 0.290 -2.129 2.724 -99.200 -91.000 TRP6 123 1.020 -1.026 -1.665 0.822 -99.200 -91.000 TYR 126 0.840 -4.655 -3.871 9.299 -99.200 -91.000 TYR 127 0.840 -3.537 0.314 2.118 -99.200 -91.000 PHE 128 1.000 -5.475 -4.343 -1.444 -99.200 -91.000 PHE 135 1.000 -15.890 1.934 1.885 -99.200 -91.000 TYR 137 0.840 -16.529 -1.057 -2.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x53A5 GLY 1 HA2 -0.00 -0.11 0.23 -0.51 4.01 3.62 1x53A5 GLY 1 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60 1x53A5 SER 2 H -0.01 0.01 0.13 -0.55 8.46 8.05 1x53A5 SER 2 HA -0.01 0.23 0.95 -0.75 4.49 4.91 1x53A5 SER 2 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 1x53A5 SER 2 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.91 1x53A5 SER 3 H -0.01 -0.00 0.19 -0.55 8.46 8.09 1x53A5 SER 3 HA -0.02 0.19 0.91 -0.75 4.49 4.81 1x53A5 SER 3 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 1x53A5 SER 3 HB3 -0.02 0.15 0.03 -0.04 3.93 4.06 1x53A5 GLY 4 H -0.01 0.21 0.08 -0.55 8.43 8.16 1x53A5 GLY 4 HA2 -0.00 0.22 0.87 -0.51 4.01 4.58 1x53A5 GLY 4 HA3 -0.00 -0.07 0.33 -0.51 4.01 3.76 1x53A5 SER 5 H -0.00 0.08 0.15 -0.55 8.46 8.15 1x53A5 SER 5 HA 0.00 0.11 0.45 -0.75 4.49 4.29 1x53A5 SER 5 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1x53A5 SER 5 HB3 0.00 -0.06 0.13 -0.04 3.93 3.97 1x53A5 SER 6 H -0.00 -0.07 -0.06 -0.55 8.46 7.79 1x53A5 SER 6 HA 0.00 0.01 0.39 -0.75 4.49 4.14 1x53A5 SER 6 HB2 -0.00 -0.01 0.10 -0.04 3.95 3.99 1x53A5 SER 6 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.94 1x53A5 GLY 7 H 0.00 -0.01 0.13 -0.55 8.43 8.02 1x53A5 GLY 7 HA2 0.01 0.13 0.39 -0.51 4.01 4.03 1x53A5 GLY 7 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1x53A5 ILE 8 H 0.03 0.11 0.16 -0.55 8.25 8.00 1x53A5 ILE 8 HA -0.02 0.21 0.83 -0.75 4.18 4.44 1x53A5 ILE 8 HB 0.04 -0.03 0.15 -0.04 1.89 2.01 1x53A5 ILE 8 HG12 -0.06 0.04 0.06 -0.04 1.49 1.49 1x53A5 ILE 8 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.14 1x53A5 ILE 8 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1x53A5 ILE 8 HD13 -0.20 -0.01 0.03 -0.04 0.88 0.66 1x53A5 PRO 9 HA -0.01 0.09 0.53 -0.51 4.44 4.54 1x53A5 PRO 9 HB2 -0.03 0.01 0.05 -0.04 2.28 2.28 1x53A5 PRO 9 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1x53A5 PRO 9 HG2 -0.05 -0.09 0.14 -0.04 2.03 1.98 1x53A5 PRO 9 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1x53A5 PRO 9 HD2 -0.07 0.06 0.27 -0.04 3.68 3.90 1x53A5 PRO 9 HD3 -0.03 0.28 0.27 -0.04 3.65 4.13 1x53A5 THR 10 H -0.01 0.22 0.23 -0.55 8.28 8.16 1x53A5 THR 10 HA -0.04 0.04 0.75 -0.75 4.39 4.39 1x53A5 THR 10 HB 0.01 -0.14 -0.38 -0.04 4.32 3.76 1x53A5 THR 10 HG23 0.08 0.17 -0.38 -0.04 1.22 1.05 1x53A5 CYS 11 H -0.01 0.58 0.21 -0.55 8.50 8.73 1x53A5 CYS 11 HA -0.02 0.12 0.63 -0.75 4.58 4.56 1x53A5 CYS 11 HB2 -0.03 0.01 -0.14 -0.04 2.97 2.77 1x53A5 CYS 11 HB3 -0.03 0.03 0.14 -0.04 2.97 3.06 1x53A5 LYS 12 H -0.04 0.18 0.22 -0.55 8.42 8.23 1x53A5 LYS 12 HA -0.06 0.30 1.14 -0.75 4.32 4.94 1x53A5 LYS 12 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1x53A5 LYS 12 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.84 1x53A5 LYS 12 HG2 -0.08 -0.15 -0.15 -0.04 1.46 1.04 1x53A5 LYS 12 HG3 -0.07 0.23 0.05 -0.04 1.46 1.62 1x53A5 LYS 12 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 1x53A5 LYS 12 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.54 1x53A5 LYS 12 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1x53A5 LYS 12 HE3 -0.03 0.03 -0.13 -0.04 2.99 2.81 1x53A5 ILE 13 H -0.14 0.70 0.27 -0.55 8.25 8.53 1x53A5 ILE 13 HA -0.18 0.24 0.92 -0.75 4.18 4.40 1x53A5 ILE 13 HB -0.43 -0.07 0.17 -0.04 1.89 1.51 1x53A5 ILE 13 HG12 -0.14 -0.05 -0.40 -0.04 1.49 0.86 1x53A5 ILE 13 HG13 -0.25 -0.02 -0.09 -0.04 1.21 0.81 1x53A5 ILE 13 HG23 -0.59 0.01 -0.06 -0.04 0.93 0.25 1x53A5 ILE 13 HD13 -0.13 0.08 -0.07 -0.04 0.88 0.72 1x53A5 THR 14 H -0.13 0.21 -0.07 -0.55 8.28 7.73 1x53A5 THR 14 HA -0.16 0.28 0.79 -0.75 4.39 4.56 1x53A5 THR 14 HB -0.07 -0.02 0.15 -0.04 4.32 4.33 1x53A5 THR 14 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 1x53A5 LEU 15 H -0.15 0.41 0.30 -0.55 8.37 8.38 1x53A5 LEU 15 HA -0.04 0.17 0.98 -0.75 4.35 4.71 1x53A5 LEU 15 HB2 0.06 -0.05 0.11 -0.04 1.64 1.71 1x53A5 LEU 15 HB3 0.13 -0.01 0.01 -0.04 1.64 1.73 1x53A5 LEU 15 HG -0.33 0.03 -0.47 -0.04 1.64 0.83 1x53A5 LEU 15 HD13 -0.63 -0.03 -0.04 -0.04 0.93 0.19 1x53A5 LEU 15 HD23 -0.13 0.03 -0.08 -0.04 0.89 0.67 1x53A5 LYS 16 H 0.01 0.20 0.11 -0.55 8.42 8.19 1x53A5 LYS 16 HA -0.03 0.36 1.11 -0.75 4.32 5.01 1x53A5 LYS 16 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.93 1x53A5 LYS 16 HB3 -0.03 -0.00 -0.03 -0.04 1.79 1.69 1x53A5 LYS 16 HG2 -0.04 0.00 -0.08 -0.04 1.46 1.31 1x53A5 LYS 16 HG3 -0.04 0.05 -0.07 -0.04 1.46 1.35 1x53A5 LYS 16 HD2 -0.05 0.04 -0.25 -0.04 1.69 1.40 1x53A5 LYS 16 HD3 -0.04 -0.13 -0.40 -0.04 1.68 1.07 1x53A5 LYS 16 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1x53A5 LYS 16 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.84 1x53A5 GLU 17 H -0.11 0.55 0.22 -0.55 8.60 8.71 1x53A5 GLU 17 HA -0.10 0.16 1.00 -0.75 4.29 4.60 1x53A5 GLU 17 HB2 0.08 -0.06 -0.09 -0.04 2.09 1.99 1x53A5 GLU 17 HB3 -0.66 -0.01 0.05 -0.04 1.99 1.33 1x53A5 GLU 17 HG2 -0.08 -0.10 -0.02 -0.04 2.34 2.10 1x53A5 GLU 17 HG3 -0.44 0.23 -0.01 -0.04 2.34 2.07 1x53A5 THR 18 H -0.16 0.14 0.18 -0.55 8.28 7.89 1x53A5 THR 18 HA -0.01 0.16 0.87 -0.75 4.39 4.67 1x53A5 THR 18 HB -0.07 -0.00 0.02 -0.04 4.32 4.22 1x53A5 THR 18 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1x53A5 PHE 19 H 0.16 0.51 0.39 -0.55 8.34 8.85 1x53A5 PHE 19 HA 0.03 0.44 1.09 -0.75 4.62 5.43 1x53A5 PHE 19 HB2 -0.05 -0.00 0.20 -0.04 3.15 3.26 1x53A5 PHE 19 HB3 0.00 -0.03 0.06 -0.04 3.06 3.06 1x53A5 PHE 19 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 1x53A5 PHE 19 HE2 -0.28 0.00 -0.03 -0.04 7.38 7.03 1x53A5 PHE 19 HZ -0.39 -0.07 -0.10 -0.04 7.32 6.72 1x53A5 LEU 20 H 0.18 0.72 0.18 -0.55 8.37 8.91 1x53A5 LEU 20 HA 0.05 0.06 0.54 -0.75 4.35 4.25 1x53A5 LEU 20 HB2 0.17 0.01 0.05 -0.04 1.64 1.83 1x53A5 LEU 20 HB3 0.09 0.03 0.21 -0.04 1.64 1.93 1x53A5 LEU 20 HG 0.07 0.21 -0.15 -0.04 1.64 1.73 1x53A5 LEU 20 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1x53A5 LEU 20 HD23 0.03 -0.06 -0.52 -0.04 0.89 0.30 1x53A5 THR 21 H 0.00 0.25 -0.78 -0.55 8.28 7.21 1x53A5 THR 21 HA -0.13 0.22 0.71 -0.75 4.39 4.43 1x53A5 THR 21 HB -1.13 0.11 -0.28 -0.04 4.32 2.98 1x53A5 THR 21 HG23 -0.60 -0.03 -0.18 -0.04 1.22 0.37 1x53A5 SER 22 H -0.11 0.14 0.08 -0.55 8.46 8.03 1x53A5 SER 22 HA -0.03 0.18 0.42 -0.75 4.49 4.31 1x53A5 SER 22 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.86 1x53A5 SER 22 HB3 -0.03 -0.00 0.04 -0.04 3.93 3.90 1x53A5 PRO 23 HA 0.10 0.08 0.24 -0.51 4.44 4.34 1x53A5 PRO 23 HB2 -0.09 -0.03 0.06 -0.04 2.28 2.18 1x53A5 PRO 23 HB3 0.01 0.11 -0.10 -0.04 2.02 1.99 1x53A5 PRO 23 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.99 1x53A5 PRO 23 HG3 0.03 0.20 -0.22 -0.04 2.03 1.99 1x53A5 PRO 23 HD2 -0.02 0.06 0.16 -0.04 3.68 3.84 1x53A5 PRO 23 HD3 -0.00 0.24 0.16 -0.04 3.65 4.01 1x53A5 GLU 24 H -0.07 0.18 -0.11 -0.55 8.60 8.05 1x53A5 GLU 24 HA -0.04 0.04 0.28 -0.75 4.29 3.81 1x53A5 GLU 24 HB2 0.01 0.05 0.02 -0.04 2.09 2.13 1x53A5 GLU 24 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 1x53A5 GLU 24 HG2 -0.02 -0.22 -0.14 -0.04 2.34 1.92 1x53A5 GLU 24 HG3 0.01 0.06 -0.29 -0.04 2.34 2.08 1x53A5 GLU 25 H -0.03 0.09 -0.73 -0.55 8.60 7.39 1x53A5 GLU 25 HA 0.04 0.06 0.38 -0.75 4.29 4.02 1x53A5 GLU 25 HB2 -0.06 -0.09 0.08 -0.04 2.09 1.98 1x53A5 GLU 25 HB3 -0.16 0.00 0.09 -0.04 1.99 1.88 1x53A5 GLU 25 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 1x53A5 GLU 25 HG3 0.15 0.00 -0.11 -0.04 2.34 2.35 1x53A5 LEU 26 H -0.06 0.42 0.00 -0.55 8.37 8.19 1x53A5 LEU 26 HA 0.06 -0.00 0.32 -0.75 4.35 3.97 1x53A5 LEU 26 HB2 -0.13 0.03 -0.00 -0.04 1.64 1.50 1x53A5 LEU 26 HB3 0.28 0.05 -0.10 -0.04 1.64 1.83 1x53A5 LEU 26 HG 0.33 -0.04 -0.08 -0.04 1.64 1.81 1x53A5 LEU 26 HD13 -0.31 0.01 -0.05 -0.04 0.93 0.54 1x53A5 LEU 26 HD23 -1.07 0.00 -0.12 -0.04 0.89 -0.34 1x53A5 TYR 27 H -0.04 0.59 -0.75 -0.55 8.29 7.55 1x53A5 TYR 27 HA -0.64 -0.01 0.20 -0.75 4.56 3.35 1x53A5 TYR 27 HB2 -0.63 -0.02 -0.19 -0.04 3.06 2.19 1x53A5 TYR 27 HB3 -0.23 0.28 -0.02 -0.04 2.98 2.97 1x53A5 TYR 27 HD2 -0.45 0.04 -0.04 -0.04 7.15 6.66 1x53A5 TYR 27 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.75 1x53A5 ARG 28 H 0.02 0.62 -0.53 -0.55 8.46 8.02 1x53A5 ARG 28 HA -0.12 0.13 0.68 -0.75 4.34 4.28 1x53A5 ARG 28 HB2 0.06 -0.01 0.09 -0.04 1.90 2.00 1x53A5 ARG 28 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 1x53A5 ARG 28 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.53 1x53A5 ARG 28 HG3 0.02 0.23 0.14 -0.04 1.67 2.02 1x53A5 ARG 28 HD2 0.06 -0.03 0.05 -0.04 3.22 3.25 1x53A5 ARG 28 HD3 0.10 -0.03 0.09 -0.04 3.22 3.34 1x53A5 VAL 29 H 0.02 0.30 0.05 -0.55 8.24 8.05 1x53A5 VAL 29 HA -0.03 -0.01 0.26 -0.75 4.13 3.60 1x53A5 VAL 29 HB -0.27 0.07 -0.00 -0.04 2.12 1.88 1x53A5 VAL 29 HG13 -0.64 0.01 -0.02 -0.04 0.97 0.29 1x53A5 VAL 29 HG23 -0.51 -0.01 0.00 -0.04 0.95 0.40 1x53A5 PHE 30 H 0.17 0.11 -1.09 -0.55 8.34 6.98 1x53A5 PHE 30 HA -0.03 0.17 0.71 -0.75 4.62 4.72 1x53A5 PHE 30 HB2 0.10 0.09 -0.13 -0.04 3.15 3.16 1x53A5 PHE 30 HB3 0.01 -0.04 -0.12 -0.04 3.06 2.86 1x53A5 PHE 30 HD2 -0.10 0.14 -0.10 -0.04 7.28 7.19 1x53A5 PHE 30 HE2 -0.40 -0.04 -0.11 -0.04 7.38 6.79 1x53A5 PHE 30 HZ 0.15 -0.04 -0.16 -0.04 7.32 7.22 1x53A5 THR 31 H 0.04 0.21 -0.22 -0.55 8.28 7.76 1x53A5 THR 31 HA 0.17 0.11 0.77 -0.75 4.39 4.68 1x53A5 THR 31 HB -0.07 -0.13 0.19 -0.04 4.32 4.27 1x53A5 THR 31 HG23 -0.25 -0.06 -0.11 -0.04 1.22 0.77 1x53A5 THR 32 H 0.03 0.30 -0.45 -0.55 8.28 7.61 1x53A5 THR 32 HA -0.01 0.11 0.82 -0.75 4.39 4.55 1x53A5 THR 32 HB 0.04 -0.04 -0.11 -0.04 4.32 4.16 1x53A5 THR 32 HG23 0.02 -0.07 -0.06 -0.04 1.22 1.06 1x53A5 GLN 33 H -0.01 0.25 -0.01 -0.55 8.47 8.15 1x53A5 GLN 33 HA -0.01 0.07 0.31 -0.75 4.36 3.97 1x53A5 GLN 33 HB2 -0.02 0.24 0.33 -0.04 2.15 2.66 1x53A5 GLN 33 HB3 -0.02 -0.05 0.24 -0.04 2.02 2.14 1x53A5 GLN 33 HG2 -0.04 0.03 -0.16 -0.04 2.40 2.19 1x53A5 GLN 33 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.26 1x53A5 GLN 33 HE21 -0.04 0.32 0.24 -0.04 6.97 7.45 1x53A5 GLN 33 HE22 -0.03 -0.04 0.09 -0.04 7.69 7.67 1x53A5 GLU 34 H -0.02 0.12 -0.07 -0.55 8.60 8.09 1x53A5 GLU 34 HA -0.04 0.09 0.35 -0.75 4.29 3.93 1x53A5 GLU 34 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 1x53A5 GLU 34 HB3 0.00 -0.08 0.05 -0.04 1.99 1.92 1x53A5 GLU 34 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 1x53A5 GLU 34 HG3 -0.02 0.03 -0.30 -0.04 2.34 2.01 1x53A5 LEU 35 H 0.04 0.05 -0.27 -0.55 8.37 7.65 1x53A5 LEU 35 HA 0.23 0.02 0.32 -0.75 4.35 4.16 1x53A5 LEU 35 HB2 0.10 0.23 -0.01 -0.04 1.64 1.93 1x53A5 LEU 35 HB3 0.35 -0.04 0.05 -0.04 1.64 1.96 1x53A5 LEU 35 HG 0.09 -0.07 -0.06 -0.04 1.64 1.57 1x53A5 LEU 35 HD13 0.13 -0.01 -0.20 -0.04 0.93 0.81 1x53A5 LEU 35 HD23 0.21 0.01 -0.03 -0.04 0.89 1.04 1x53A5 VAL 36 H -0.03 0.49 -0.42 -0.55 8.24 7.73 1x53A5 VAL 36 HA -0.45 0.06 0.57 -0.75 4.13 3.56 1x53A5 VAL 36 HB -0.15 0.05 0.16 -0.04 2.12 2.14 1x53A5 VAL 36 HG13 -0.32 -0.03 -0.04 -0.04 0.97 0.54 1x53A5 VAL 36 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.71 1x53A5 GLN 37 H -0.17 0.61 0.15 -0.55 8.47 8.51 1x53A5 GLN 37 HA -0.27 -0.01 0.48 -0.75 4.36 3.81 1x53A5 GLN 37 HB2 -0.11 0.07 0.17 -0.04 2.15 2.24 1x53A5 GLN 37 HB3 -0.12 -0.03 0.11 -0.04 2.02 1.93 1x53A5 GLN 37 HG2 -0.12 0.17 0.19 -0.04 2.40 2.59 1x53A5 GLN 37 HG3 -0.12 0.02 0.20 -0.04 2.39 2.45 1x53A5 GLN 37 HE21 -0.06 0.01 0.02 -0.04 6.97 6.90 1x53A5 GLN 37 HE22 -0.07 -0.04 -0.04 -0.04 7.69 7.50 1x53A5 ALA 38 H -0.21 0.22 -1.07 -0.55 8.40 6.80 1x53A5 ALA 38 HA -0.25 0.12 0.71 -0.75 4.34 4.16 1x53A5 ALA 38 HB3 -0.07 0.07 0.05 -0.04 1.41 1.42 1x53A5 PHE 39 H -0.14 0.39 0.16 -0.55 8.34 8.20 1x53A5 PHE 39 HA -0.06 0.12 0.60 -0.75 4.62 4.53 1x53A5 PHE 39 HB2 0.10 -0.13 0.01 -0.04 3.15 3.09 1x53A5 PHE 39 HB3 0.25 -0.03 0.12 -0.04 3.06 3.36 1x53A5 PHE 39 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 1x53A5 PHE 39 HE2 -0.24 0.02 -0.08 -0.04 7.38 7.04 1x53A5 PHE 39 HZ -0.45 -0.08 -0.02 -0.04 7.32 6.72 1x53A5 THR 40 H -0.64 0.18 -0.27 -0.55 8.28 6.99 1x53A5 THR 40 HA -0.04 0.20 0.84 -0.75 4.39 4.64 1x53A5 THR 40 HB -0.22 -0.22 0.09 -0.04 4.32 3.93 1x53A5 THR 40 HG23 -0.95 0.03 -0.03 -0.04 1.22 0.23 1x53A5 HIS 41 H -0.50 0.09 -0.43 -0.55 8.41 7.02 1x53A5 HIS 41 HA -0.08 0.16 0.34 -0.75 4.63 4.29 1x53A5 HIS 41 HB2 -0.05 0.07 -0.06 -0.04 3.26 3.18 1x53A5 HIS 41 HB3 -0.05 -0.05 0.15 -0.04 3.20 3.21 1x53A5 HIS 41 HD2 0.02 0.05 -0.50 -0.04 6.97 6.50 1x53A5 HIS 41 HE1 0.00 -0.08 0.05 -0.04 7.75 7.68 1x53A5 ALA 42 H -0.14 0.07 -0.38 -0.55 8.40 7.41 1x53A5 ALA 42 HA -0.06 0.21 0.65 -0.75 4.34 4.38 1x53A5 ALA 42 HB3 -0.10 -0.00 -0.08 -0.04 1.41 1.18 1x53A5 PRO 43 HA -0.08 0.07 0.34 -0.51 4.44 4.26 1x53A5 PRO 43 HB2 -0.13 -0.05 0.10 -0.04 2.28 2.16 1x53A5 PRO 43 HB3 -0.08 0.07 0.04 -0.04 2.02 2.01 1x53A5 PRO 43 HG2 -0.08 0.09 0.07 -0.04 2.03 2.07 1x53A5 PRO 43 HG3 -0.06 0.07 0.07 -0.04 2.03 2.06 1x53A5 PRO 43 HD2 -0.09 0.08 0.19 -0.04 3.68 3.82 1x53A5 PRO 43 HD3 -0.07 0.22 0.17 -0.04 3.65 3.93 1x53A5 ALA 44 H -0.10 0.20 0.39 -0.55 8.40 8.35 1x53A5 ALA 44 HA -0.08 0.13 0.85 -0.75 4.34 4.50 1x53A5 ALA 44 HB3 -0.11 0.03 0.15 -0.04 1.41 1.43 1x53A5 THR 45 H 0.04 0.46 0.26 -0.55 8.28 8.49 1x53A5 THR 45 HA -0.01 0.13 0.99 -0.75 4.39 4.75 1x53A5 THR 45 HB 0.05 -0.03 0.16 -0.04 4.32 4.45 1x53A5 THR 45 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 1x53A5 LEU 46 H -0.00 0.11 0.14 -0.55 8.37 8.08 1x53A5 LEU 46 HA 0.07 0.22 1.03 -0.75 4.35 4.91 1x53A5 LEU 46 HB2 0.05 0.05 -0.09 -0.04 1.64 1.61 1x53A5 LEU 46 HB3 0.00 -0.21 -0.07 -0.04 1.64 1.32 1x53A5 LEU 46 HG 0.14 -0.01 -0.08 -0.04 1.64 1.64 1x53A5 LEU 46 HD13 0.11 -0.00 -0.28 -0.04 0.93 0.72 1x53A5 LEU 46 HD23 0.01 -0.03 -0.44 -0.04 0.89 0.39 1x53A5 GLU 47 H -0.19 0.24 -0.05 -0.55 8.60 8.05 1x53A5 GLU 47 HA -0.11 0.14 0.88 -0.75 4.29 4.45 1x53A5 GLU 47 HB2 -0.16 -0.17 0.21 -0.04 2.09 1.93 1x53A5 GLU 47 HB3 -0.11 0.03 0.01 -0.04 1.99 1.88 1x53A5 GLU 47 HG2 -0.06 0.02 -0.54 -0.04 2.34 1.72 1x53A5 GLU 47 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.20 1x53A5 ALA 48 H -0.12 0.17 -0.01 -0.55 8.40 7.89 1x53A5 ALA 48 HA -0.20 0.01 0.42 -0.75 4.34 3.81 1x53A5 ALA 48 HB3 -0.04 0.08 0.19 -0.04 1.41 1.60 1x53A5 ASP 49 H -0.23 0.27 0.35 -0.55 8.40 8.25 1x53A5 ASP 49 HA 0.03 0.04 0.42 -0.75 4.63 4.37 1x53A5 ASP 49 HB2 -0.06 0.11 -0.50 -0.04 2.71 2.22 1x53A5 ASP 49 HB3 -0.05 -0.04 -0.18 -0.04 2.70 2.39 1x53A5 ARG 50 H 0.07 0.17 0.09 -0.55 8.46 8.23 1x53A5 ARG 50 HA 0.17 -0.00 0.28 -0.75 4.34 4.03 1x53A5 ARG 50 HB2 0.06 -0.02 0.21 -0.04 1.90 2.10 1x53A5 ARG 50 HB3 0.07 0.11 0.06 -0.04 1.80 2.00 1x53A5 ARG 50 HG2 0.11 -0.03 -0.09 -0.04 1.67 1.62 1x53A5 ARG 50 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 1x53A5 ARG 50 HD2 0.06 0.08 0.05 -0.04 3.22 3.37 1x53A5 ARG 50 HD3 0.07 -0.04 0.06 -0.04 3.22 3.27 1x53A5 GLY 51 H 0.20 0.12 0.46 -0.55 8.43 8.67 1x53A5 GLY 51 HA2 0.09 0.12 0.49 -0.51 4.01 4.20 1x53A5 GLY 51 HA3 0.05 0.11 0.92 -0.51 4.01 4.58 1x53A5 GLY 52 H 0.01 0.54 0.05 -0.55 8.43 8.48 1x53A5 GLY 52 HA2 -0.06 0.04 0.36 -0.51 4.01 3.84 1x53A5 GLY 52 HA3 -0.19 0.19 0.42 -0.51 4.01 3.93 1x53A5 LYS 53 H -0.10 0.13 0.22 -0.55 8.42 8.12 1x53A5 LYS 53 HA -0.02 0.35 1.12 -0.75 4.32 5.02 1x53A5 LYS 53 HB2 -0.06 -0.07 0.14 -0.04 1.87 1.85 1x53A5 LYS 53 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.65 1x53A5 LYS 53 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.31 1x53A5 LYS 53 HG3 -0.10 0.17 0.14 -0.04 1.46 1.63 1x53A5 LYS 53 HD2 -0.03 0.28 -0.27 -0.04 1.69 1.63 1x53A5 LYS 53 HD3 -0.04 -0.15 -0.17 -0.04 1.68 1.29 1x53A5 LYS 53 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1x53A5 LYS 53 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 1x53A5 PHE 54 H -0.12 0.31 0.08 -0.55 8.34 8.06 1x53A5 PHE 54 HA -0.00 0.34 1.19 -0.75 4.62 5.39 1x53A5 PHE 54 HB2 0.15 0.02 -0.07 -0.04 3.15 3.21 1x53A5 PHE 54 HB3 0.20 -0.07 -0.14 -0.04 3.06 3.01 1x53A5 PHE 54 HD2 0.32 -0.02 -0.34 -0.04 7.28 7.20 1x53A5 PHE 54 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.39 1x53A5 PHE 54 HZ 0.25 0.07 0.02 -0.04 7.32 7.63 1x53A5 HIS 55 H 0.13 0.57 0.16 -0.55 8.41 8.72 1x53A5 HIS 55 HA -0.17 0.48 1.19 -0.75 4.63 5.37 1x53A5 HIS 55 HB2 -0.09 0.03 0.01 -0.04 3.26 3.18 1x53A5 HIS 55 HB3 -0.06 -0.12 0.08 -0.04 3.20 3.06 1x53A5 HIS 55 HD2 -0.07 -0.00 -0.06 -0.04 6.97 6.80 1x53A5 HIS 55 HE1 -0.14 0.01 -1.03 -0.04 7.75 6.55 1x53A5 MET 56 H 0.24 0.76 0.36 -0.55 8.47 9.28 1x53A5 MET 56 HA -0.05 0.12 0.65 -0.75 4.52 4.49 1x53A5 MET 56 HB2 0.04 -0.01 0.03 -0.04 2.15 2.18 1x53A5 MET 56 HB3 0.01 0.06 -0.05 -0.04 2.03 2.00 1x53A5 MET 56 HG2 0.34 -0.00 -0.36 -0.04 2.63 2.57 1x53A5 MET 56 HG3 0.18 0.15 -0.01 -0.04 2.56 2.85 1x53A5 MET 56 HE3 0.06 0.00 -0.11 -0.04 2.10 2.02 1x53A5 VAL 57 H -0.08 0.23 0.05 -0.55 8.24 7.89 1x53A5 VAL 57 HA -0.12 0.18 0.29 -0.75 4.13 3.72 1x53A5 VAL 57 HB 0.03 -0.02 0.20 -0.04 2.12 2.29 1x53A5 VAL 57 HG13 -0.06 0.03 0.08 -0.04 0.97 0.98 1x53A5 VAL 57 HG23 0.12 -0.01 -0.17 -0.04 0.95 0.85 1x53A5 ASP 58 H -0.13 0.04 -0.39 -0.55 8.40 7.37 1x53A5 ASP 58 HA -0.14 0.04 0.22 -0.75 4.63 3.99 1x53A5 ASP 58 HB2 -0.09 -0.03 -0.28 -0.04 2.71 2.26 1x53A5 ASP 58 HB3 -0.10 0.15 0.24 -0.04 2.70 2.96 1x53A5 GLY 59 H -0.36 0.06 -0.40 -0.55 8.43 7.19 1x53A5 GLY 59 HA2 -2.06 -0.06 0.19 -0.51 4.01 1.57 1x53A5 GLY 59 HA3 -0.51 0.09 0.40 -0.51 4.01 3.48 1x53A5 ASN 60 H -0.15 0.26 -0.32 -0.55 8.53 7.78 1x53A5 ASN 60 HA 0.02 0.15 0.83 -0.75 4.76 5.01 1x53A5 ASN 60 HB2 -0.00 0.23 0.16 -0.04 2.88 3.22 1x53A5 ASN 60 HB3 0.08 -0.16 0.07 -0.04 2.79 2.74 1x53A5 ASN 60 HD21 -0.09 0.17 -0.23 -0.04 7.03 6.84 1x53A5 ASN 60 HD22 -0.06 -0.09 -0.03 -0.04 7.74 7.51 1x53A5 VAL 61 H 0.06 0.40 0.15 -0.55 8.24 8.30 1x53A5 VAL 61 HA -0.52 0.37 1.12 -0.75 4.13 4.35 1x53A5 VAL 61 HB -0.08 -0.12 0.06 -0.04 2.12 1.94 1x53A5 VAL 61 HG13 -1.41 0.02 -0.08 -0.04 0.97 -0.55 1x53A5 VAL 61 HG23 -0.23 -0.01 -0.17 -0.04 0.95 0.50 1x53A5 SER 62 H -0.59 0.31 0.11 -0.55 8.46 7.75 1x53A5 SER 62 HA -0.73 0.42 1.13 -0.75 4.49 4.56 1x53A5 SER 62 HB2 -0.58 -0.04 0.08 -0.04 3.95 3.37 1x53A5 SER 62 HB3 -1.34 -0.02 -0.15 -0.04 3.93 2.37 1x53A5 GLY 63 H -0.66 0.20 0.25 -0.55 8.43 7.68 1x53A5 GLY 63 HA2 0.09 -0.02 0.27 -0.51 4.01 3.84 1x53A5 GLY 63 HA3 -0.43 0.38 0.48 -0.51 4.01 3.93 1x53A5 GLU 64 H 0.30 0.07 0.32 -0.55 8.60 8.75 1x53A5 GLU 64 HA 0.22 0.44 0.93 -0.75 4.29 5.12 1x53A5 GLU 64 HB2 0.03 0.25 0.10 -0.04 2.09 2.43 1x53A5 GLU 64 HB3 -0.07 -0.06 -0.20 -0.04 1.99 1.61 1x53A5 GLU 64 HG2 0.02 -0.15 0.03 -0.04 2.34 2.20 1x53A5 GLU 64 HG3 0.10 0.03 -0.45 -0.04 2.34 1.98 1x53A5 PHE 65 H 0.42 0.54 0.12 -0.55 8.34 8.87 1x53A5 PHE 65 HA 0.13 0.10 0.79 -0.75 4.62 4.89 1x53A5 PHE 65 HB2 0.08 0.06 0.38 -0.04 3.15 3.63 1x53A5 PHE 65 HB3 0.07 -0.02 -0.00 -0.04 3.06 3.06 1x53A5 PHE 65 HD2 0.18 -0.10 -0.18 -0.04 7.28 7.13 1x53A5 PHE 65 HE2 0.05 -0.00 -0.12 -0.04 7.38 7.27 1x53A5 PHE 65 HZ -0.01 0.19 -0.08 -0.04 7.32 7.38 1x53A5 THR 66 H 0.07 0.74 0.60 -0.55 8.28 9.14 1x53A5 THR 66 HA 0.09 0.18 0.91 -0.75 4.39 4.81 1x53A5 THR 66 HB 0.06 -0.02 0.01 -0.04 4.32 4.32 1x53A5 THR 66 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 1x53A5 ASP 67 H 0.01 0.48 0.41 -0.55 8.40 8.76 1x53A5 ASP 67 HA 0.10 0.18 0.82 -0.75 4.63 4.98 1x53A5 ASP 67 HB2 0.09 0.03 -0.15 -0.04 2.71 2.65 1x53A5 ASP 67 HB3 0.08 -0.09 0.01 -0.04 2.70 2.66 1x53A5 LEU 68 H 0.12 0.24 0.07 -0.55 8.37 8.26 1x53A5 LEU 68 HA 0.12 0.17 0.90 -0.75 4.35 4.78 1x53A5 LEU 68 HB2 0.15 -0.02 0.06 -0.04 1.64 1.79 1x53A5 LEU 68 HB3 0.18 0.04 -0.03 -0.04 1.64 1.80 1x53A5 LEU 68 HG 0.21 -0.07 -0.63 -0.04 1.64 1.10 1x53A5 LEU 68 HD13 0.30 0.01 -0.27 -0.04 0.93 0.92 1x53A5 LEU 68 HD23 0.12 0.02 0.04 -0.04 0.89 1.02 1x53A5 VAL 69 H 0.23 0.54 0.25 -0.55 8.24 8.70 1x53A5 VAL 69 HA 0.09 0.24 0.95 -0.75 4.13 4.66 1x53A5 VAL 69 HB 0.14 -0.23 0.13 -0.04 2.12 2.12 1x53A5 VAL 69 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.92 1x53A5 VAL 69 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1x53A5 PRO 70 HA -0.02 0.01 0.34 -0.51 4.44 4.26 1x53A5 PRO 70 HB2 -0.07 0.04 0.10 -0.04 2.28 2.31 1x53A5 PRO 70 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1x53A5 PRO 70 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 1x53A5 PRO 70 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1x53A5 PRO 70 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1x53A5 PRO 70 HD3 0.05 0.23 0.26 -0.04 3.65 4.15 1x53A5 GLU 71 H -1.26 0.14 0.18 -0.55 8.60 7.11 1x53A5 GLU 71 HA -1.51 0.00 0.24 -0.75 4.29 2.27 1x53A5 GLU 71 HB2 -0.26 0.10 -0.07 -0.04 2.09 1.82 1x53A5 GLU 71 HB3 -0.35 -0.11 0.05 -0.04 1.99 1.54 1x53A5 GLU 71 HG2 -0.21 0.04 0.01 -0.04 2.34 2.14 1x53A5 GLU 71 HG3 -0.22 -0.03 -0.04 -0.04 2.34 2.01 1x53A5 LYS 72 H -0.41 0.25 -0.46 -0.55 8.42 7.24 1x53A5 LYS 72 HA -0.06 0.23 0.96 -0.75 4.32 4.70 1x53A5 LYS 72 HB2 -0.05 -0.14 -0.18 -0.04 1.87 1.46 1x53A5 LYS 72 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 1x53A5 LYS 72 HG2 -0.08 0.06 0.00 -0.04 1.46 1.40 1x53A5 LYS 72 HG3 -0.09 0.21 -0.14 -0.04 1.46 1.40 1x53A5 LYS 72 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.56 1x53A5 LYS 72 HD3 -0.07 -0.06 -0.03 -0.04 1.68 1.48 1x53A5 LYS 72 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1x53A5 LYS 72 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1x53A5 HIS 73 H 0.14 0.23 0.18 -0.55 8.41 8.41 1x53A5 HIS 73 HA 0.20 0.06 0.55 -0.75 4.63 4.68 1x53A5 HIS 73 HB2 0.02 0.29 0.23 -0.04 3.26 3.76 1x53A5 HIS 73 HB3 0.02 -0.03 -0.33 -0.04 3.20 2.81 1x53A5 HIS 73 HD2 0.00 0.07 -0.14 -0.04 6.97 6.85 1x53A5 HIS 73 HE1 0.03 -0.06 -0.18 -0.04 7.75 7.49 1x53A5 ILE 74 H -0.11 0.69 0.21 -0.55 8.25 8.49 1x53A5 ILE 74 HA -0.24 0.17 0.91 -0.75 4.18 4.27 1x53A5 ILE 74 HB -0.04 -0.07 0.04 -0.04 1.89 1.78 1x53A5 ILE 74 HG12 0.19 0.04 -0.04 -0.04 1.49 1.65 1x53A5 ILE 74 HG13 0.32 -0.16 -0.75 -0.04 1.21 0.58 1x53A5 ILE 74 HG23 -0.35 0.02 -0.12 -0.04 0.93 0.43 1x53A5 ILE 74 HD13 0.25 0.02 -0.17 -0.04 0.88 0.93 1x53A5 VAL 75 H -0.29 0.49 0.29 -0.55 8.24 8.19 1x53A5 VAL 75 HA -0.12 0.44 1.34 -0.75 4.13 5.03 1x53A5 VAL 75 HB -0.04 -0.14 0.19 -0.04 2.12 2.08 1x53A5 VAL 75 HG13 0.02 0.05 -0.08 -0.04 0.97 0.92 1x53A5 VAL 75 HG23 -0.26 -0.00 -0.12 -0.04 0.95 0.53 1x53A5 MET 76 H 0.01 0.82 0.49 -0.55 8.47 9.24 1x53A5 MET 76 HA 0.10 0.13 0.95 -0.75 4.52 4.96 1x53A5 MET 76 HB2 0.34 0.03 -0.12 -0.04 2.15 2.35 1x53A5 MET 76 HB3 -0.42 -0.08 -0.23 -0.04 2.03 1.26 1x53A5 MET 76 HG2 0.04 -0.03 -0.08 -0.04 2.63 2.51 1x53A5 MET 76 HG3 0.43 0.21 -0.26 -0.04 2.56 2.90 1x53A5 MET 76 HE3 -0.03 -0.00 -0.14 -0.04 2.10 1.89 1x53A5 LYS 77 H 0.34 0.36 0.42 -0.55 8.42 8.98 1x53A5 LYS 77 HA 0.34 0.36 0.92 -0.75 4.32 5.18 1x53A5 LYS 77 HB2 0.17 -0.17 0.23 -0.04 1.87 2.06 1x53A5 LYS 77 HB3 0.47 0.01 0.03 -0.04 1.79 2.26 1x53A5 LYS 77 HG2 0.19 0.03 -0.16 -0.04 1.46 1.48 1x53A5 LYS 77 HG3 0.09 0.02 -0.04 -0.04 1.46 1.50 1x53A5 LYS 77 HD2 -0.21 -0.02 -0.09 -0.04 1.69 1.33 1x53A5 LYS 77 HD3 0.00 0.03 -0.10 -0.04 1.68 1.56 1x53A5 LYS 77 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.83 1x53A5 LYS 77 HE3 -0.33 -0.02 -0.07 -0.04 2.99 2.53 1x53A5 TRP 78 H 0.54 0.36 0.45 -0.55 7.97 8.76 1x53A5 TRP 78 HA 0.29 0.33 0.98 -0.75 4.62 5.46 1x53A5 TRP 78 HB2 0.38 0.01 -0.18 -0.04 3.23 3.40 1x53A5 TRP 78 HB3 0.25 -0.08 0.01 -0.04 3.23 3.36 1x53A5 TRP 78 HD1 0.47 0.01 -0.09 -0.04 7.22 7.56 1x53A5 TRP 78 HE1 -0.22 -0.01 -0.08 -0.04 10.20 9.85 1x53A5 TRP 78 HE3 -0.46 -0.03 -0.49 -0.04 7.59 6.58 1x53A5 TRP 78 HZ2 -0.43 0.04 -0.07 -0.04 7.44 6.95 1x53A5 TRP 78 HZ3 -1.32 -0.07 -0.17 -0.04 7.13 5.53 1x53A5 TRP 78 HH2 -1.75 0.02 -0.13 -0.04 7.19 5.29 1x53A5 ARG 79 H -1.09 0.43 0.31 -0.55 8.46 7.57 1x53A5 ARG 79 HA -1.55 0.03 0.55 -0.75 4.34 2.61 1x53A5 ARG 79 HB2 -0.19 0.10 0.26 -0.04 1.90 2.03 1x53A5 ARG 79 HB3 -0.35 -0.03 -0.04 -0.04 1.80 1.34 1x53A5 ARG 79 HG2 -1.09 -0.07 -0.24 -0.04 1.67 0.22 1x53A5 ARG 79 HG3 -0.70 -0.06 -0.28 -0.04 1.67 0.59 1x53A5 ARG 79 HD2 -1.65 0.02 -0.16 -0.04 3.22 1.39 1x53A5 ARG 79 HD3 -0.99 -0.10 -0.17 -0.04 3.22 1.93 1x53A5 PHE 80 H -1.63 0.12 0.25 -0.55 8.34 6.53 1x53A5 PHE 80 HA -0.67 0.39 1.07 -0.75 4.62 4.65 1x53A5 PHE 80 HB2 -1.28 -0.02 0.18 -0.04 3.15 1.99 1x53A5 PHE 80 HB3 -0.26 -0.18 0.18 -0.04 3.06 2.77 1x53A5 PHE 80 HD2 -0.10 0.11 0.02 -0.04 7.28 7.27 1x53A5 PHE 80 HE2 0.24 -0.00 -0.14 -0.04 7.38 7.43 1x53A5 PHE 80 HZ 0.39 0.07 -0.08 -0.04 7.32 7.66 1x53A5 LYS 81 H 0.07 0.34 0.37 -0.55 8.42 8.64 1x53A5 LYS 81 HA -0.03 0.11 0.53 -0.75 4.32 4.18 1x53A5 LYS 81 HB2 0.03 0.11 0.25 -0.04 1.87 2.22 1x53A5 LYS 81 HB3 -0.00 -0.07 0.22 -0.04 1.79 1.89 1x53A5 LYS 81 HG2 0.02 -0.02 0.21 -0.04 1.46 1.62 1x53A5 LYS 81 HG3 0.01 0.09 0.11 -0.04 1.46 1.64 1x53A5 LYS 81 HD2 0.00 -0.01 -0.42 -0.04 1.69 1.22 1x53A5 LYS 81 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1x53A5 LYS 81 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1x53A5 LYS 81 HE3 -0.02 0.08 0.01 -0.04 2.99 3.02 1x53A5 SER 82 H 0.07 -0.13 -0.30 -0.55 8.46 7.55 1x53A5 SER 82 HA 0.07 0.24 0.86 -0.75 4.49 4.90 1x53A5 SER 82 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1x53A5 SER 82 HB3 0.08 -0.08 0.02 -0.04 3.93 3.91 1x53A5 TRP 83 H 0.31 -0.15 -0.17 -0.55 7.97 7.40 1x53A5 TRP 83 HA 0.02 -0.02 0.35 -0.75 4.62 4.21 1x53A5 TRP 83 HB2 -0.02 0.14 0.20 -0.04 3.23 3.52 1x53A5 TRP 83 HB3 -0.02 0.17 0.11 -0.04 3.23 3.45 1x53A5 TRP 83 HD1 0.17 -0.01 -0.02 -0.04 7.22 7.32 1x53A5 TRP 83 HE1 0.42 -0.02 -0.01 -0.04 10.20 10.54 1x53A5 TRP 83 HE3 0.04 0.46 0.21 -0.04 7.59 8.26 1x53A5 TRP 83 HZ2 0.27 -0.03 -0.08 -0.04 7.44 7.56 1x53A5 TRP 83 HZ3 0.26 0.10 0.02 -0.04 7.13 7.47 1x53A5 TRP 83 HH2 0.27 -0.07 -0.09 -0.04 7.19 7.27 1x53A5 PRO 84 HA 0.03 0.06 0.34 -0.51 4.44 4.36 1x53A5 PRO 84 HB2 -0.01 0.08 -0.09 -0.04 2.28 2.22 1x53A5 PRO 84 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 1x53A5 PRO 84 HG2 -0.50 0.02 0.07 -0.04 2.03 1.58 1x53A5 PRO 84 HG3 -0.17 0.03 0.10 -0.04 2.03 1.95 1x53A5 PRO 84 HD2 -0.37 0.10 0.18 -0.04 3.68 3.54 1x53A5 PRO 84 HD3 -0.20 0.07 0.20 -0.04 3.65 3.69 1x53A5 GLU 85 H 0.06 0.08 0.12 -0.55 8.60 8.31 1x53A5 GLU 85 HA 0.10 0.11 0.55 -0.75 4.29 4.30 1x53A5 GLU 85 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1x53A5 GLU 85 HB3 0.07 -0.01 0.12 -0.04 1.99 2.13 1x53A5 GLU 85 HG2 0.08 0.01 -0.24 -0.04 2.34 2.15 1x53A5 GLU 85 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1x53A5 GLY 86 H 0.18 0.15 0.12 -0.55 8.43 8.34 1x53A5 GLY 86 HA2 0.33 -0.01 0.27 -0.51 4.01 4.10 1x53A5 GLY 86 HA3 0.17 0.03 0.36 -0.51 4.01 4.06 1x53A5 HIS 87 H 0.26 0.20 -0.30 -0.55 8.41 8.04 1x53A5 HIS 87 HA 0.19 0.16 0.86 -0.75 4.63 5.09 1x53A5 HIS 87 HB2 0.05 0.06 -0.38 -0.04 3.26 2.95 1x53A5 HIS 87 HB3 0.09 -0.01 -0.01 -0.04 3.20 3.23 1x53A5 HIS 87 HD2 -0.26 -0.06 -0.20 -0.04 6.97 6.40 1x53A5 HIS 87 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.56 1x53A5 PHE 88 H 0.31 0.19 0.05 -0.55 8.34 8.33 1x53A5 PHE 88 HA 0.45 0.28 0.90 -0.75 4.62 5.49 1x53A5 PHE 88 HB2 0.11 0.00 -0.05 -0.04 3.15 3.16 1x53A5 PHE 88 HB3 0.18 -0.11 0.02 -0.04 3.06 3.10 1x53A5 PHE 88 HD2 0.07 -0.08 -0.35 -0.04 7.28 6.88 1x53A5 PHE 88 HE2 -0.06 -0.04 -0.24 -0.04 7.38 7.00 1x53A5 PHE 88 HZ -0.05 0.02 -0.14 -0.04 7.32 7.10 1x53A5 ALA 89 H 0.54 0.34 0.33 -0.55 8.40 9.07 1x53A5 ALA 89 HA 0.24 0.25 0.91 -0.75 4.34 4.99 1x53A5 ALA 89 HB3 0.46 -0.03 -0.20 -0.04 1.41 1.59 1x53A5 THR 90 H 0.14 0.48 0.20 -0.55 8.28 8.55 1x53A5 THR 90 HA 0.16 0.12 0.66 -0.75 4.39 4.58 1x53A5 THR 90 HB 0.06 -0.01 0.28 -0.04 4.32 4.61 1x53A5 THR 90 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 1x53A5 ILE 91 H 0.18 0.82 0.50 -0.55 8.25 9.20 1x53A5 ILE 91 HA 0.03 0.28 1.00 -0.75 4.18 4.73 1x53A5 ILE 91 HB 0.29 0.13 0.08 -0.04 1.89 2.35 1x53A5 ILE 91 HG12 0.17 -0.00 -0.14 -0.04 1.49 1.49 1x53A5 ILE 91 HG13 -0.11 -0.06 -0.16 -0.04 1.21 0.85 1x53A5 ILE 91 HG23 0.19 -0.04 -0.21 -0.04 0.93 0.83 1x53A5 ILE 91 HD13 0.23 0.04 -0.43 -0.04 0.88 0.68 1x53A5 THR 92 H -0.01 0.43 0.22 -0.55 8.28 8.37 1x53A5 THR 92 HA -0.08 0.28 1.18 -0.75 4.39 5.01 1x53A5 THR 92 HB 0.01 0.01 0.21 -0.04 4.32 4.52 1x53A5 THR 92 HG23 0.09 0.01 -0.13 -0.04 1.22 1.14 1x53A5 LEU 93 H -0.10 0.70 0.30 -0.55 8.37 8.73 1x53A5 LEU 93 HA -0.12 0.19 0.61 -0.75 4.35 4.28 1x53A5 LEU 93 HB2 -0.17 0.03 0.09 -0.04 1.64 1.55 1x53A5 LEU 93 HB3 -0.50 -0.02 -0.09 -0.04 1.64 1.00 1x53A5 LEU 93 HG 0.07 -0.05 -0.11 -0.04 1.64 1.51 1x53A5 LEU 93 HD13 -0.21 0.01 -0.11 -0.04 0.93 0.57 1x53A5 LEU 93 HD23 0.03 0.01 -0.15 -0.04 0.89 0.75 1x53A5 THR 94 H -0.27 0.14 0.12 -0.55 8.28 7.71 1x53A5 THR 94 HA 0.07 0.17 0.97 -0.75 4.39 4.84 1x53A5 THR 94 HB -0.06 -0.07 0.11 -0.04 4.32 4.25 1x53A5 THR 94 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1x53A5 PHE 95 H 0.30 0.55 0.08 -0.55 8.34 8.71 1x53A5 PHE 95 HA -0.10 0.11 0.77 -0.75 4.62 4.65 1x53A5 PHE 95 HB2 -0.13 0.08 -0.12 -0.04 3.15 2.94 1x53A5 PHE 95 HB3 -0.11 -0.06 -0.09 -0.04 3.06 2.76 1x53A5 PHE 95 HD2 -0.12 0.04 -0.30 -0.04 7.28 6.86 1x53A5 PHE 95 HE2 -0.12 -0.00 -0.43 -0.04 7.38 6.79 1x53A5 PHE 95 HZ -0.27 0.05 -0.27 -0.04 7.32 6.79 1x53A5 ILE 96 H 0.00 0.18 0.14 -0.55 8.25 8.03 1x53A5 ILE 96 HA 0.01 0.23 0.99 -0.75 4.18 4.66 1x53A5 ILE 96 HB -0.01 -0.13 0.11 -0.04 1.89 1.81 1x53A5 ILE 96 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.38 1x53A5 ILE 96 HG13 -0.03 0.02 -0.29 -0.04 1.21 0.87 1x53A5 ILE 96 HG23 -0.01 0.03 0.03 -0.04 0.93 0.94 1x53A5 ILE 96 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 1x53A5 ASP 97 H -0.00 0.21 0.22 -0.55 8.40 8.29 1x53A5 ASP 97 HA 0.00 0.21 1.05 -0.75 4.63 5.13 1x53A5 ASP 97 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 1x53A5 ASP 97 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 1x53A5 LYS 98 H -0.00 0.34 0.32 -0.55 8.42 8.52 1x53A5 LYS 98 HA -0.00 0.24 0.87 -0.75 4.32 4.67 1x53A5 LYS 98 HB2 0.00 -0.07 -0.03 -0.04 1.87 1.72 1x53A5 LYS 98 HB3 -0.00 0.04 0.09 -0.04 1.79 1.89 1x53A5 LYS 98 HG2 -0.00 -0.10 -0.66 -0.04 1.46 0.65 1x53A5 LYS 98 HG3 0.00 -0.05 -0.27 -0.04 1.46 1.10 1x53A5 LYS 98 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 1x53A5 LYS 98 HD3 -0.01 0.12 -0.11 -0.04 1.68 1.63 1x53A5 LYS 98 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.78 1x53A5 LYS 98 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1x53A5 ASN 99 H -0.00 0.01 0.08 -0.55 8.53 8.08 1x53A5 ASN 99 HA -0.00 0.01 0.33 -0.75 4.76 4.34 1x53A5 ASN 99 HB2 -0.00 -0.04 -0.34 -0.04 2.88 2.46 1x53A5 ASN 99 HB3 -0.00 0.16 0.40 -0.04 2.79 3.30 1x53A5 ASN 99 HD21 0.00 0.03 0.16 -0.04 7.03 7.18 1x53A5 ASN 99 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1x53A5 GLY 100 H -0.00 0.00 0.01 -0.55 8.43 7.89 1x53A5 GLY 100 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1x53A5 GLY 100 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 1x53A5 GLU 101 H 0.00 0.01 -0.15 -0.55 8.60 7.92 1x53A5 GLU 101 HA 0.02 0.30 0.98 -0.75 4.29 4.84 1x53A5 GLU 101 HB2 0.01 -0.09 -0.11 -0.04 2.09 1.86 1x53A5 GLU 101 HB3 0.03 0.13 0.05 -0.04 1.99 2.16 1x53A5 GLU 101 HG2 0.02 0.12 -0.33 -0.04 2.34 2.11 1x53A5 GLU 101 HG3 0.01 -0.04 -0.31 -0.04 2.34 1.95 1x53A5 THR 102 H 0.07 0.65 0.44 -0.55 8.28 8.90 1x53A5 THR 102 HA 0.03 0.37 1.11 -0.75 4.39 5.14 1x53A5 THR 102 HB 0.05 -0.06 0.10 -0.04 4.32 4.37 1x53A5 THR 102 HG23 0.07 0.00 -0.18 -0.04 1.22 1.07 1x53A5 GLU 103 H 0.01 0.27 0.10 -0.55 8.60 8.43 1x53A5 GLU 103 HA 0.00 0.11 0.74 -0.75 4.29 4.40 1x53A5 GLU 103 HB2 -0.01 -0.00 -0.04 -0.04 2.09 1.99 1x53A5 GLU 103 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.03 1x53A5 GLU 103 HG2 -0.03 0.00 -0.13 -0.04 2.34 2.14 1x53A5 GLU 103 HG3 -0.05 0.06 -0.40 -0.04 2.34 1.92 1x53A5 LEU 104 H 0.01 0.60 0.33 -0.55 8.37 8.76 1x53A5 LEU 104 HA -0.33 0.36 0.79 -0.75 4.35 4.42 1x53A5 LEU 104 HB2 -0.34 -0.02 0.05 -0.04 1.64 1.29 1x53A5 LEU 104 HB3 -0.17 0.02 0.24 -0.04 1.64 1.69 1x53A5 LEU 104 HG -0.32 -0.04 -0.23 -0.04 1.64 1.00 1x53A5 LEU 104 HD13 -1.16 0.03 -0.20 -0.04 0.93 -0.44 1x53A5 LEU 104 HD23 -0.33 -0.01 -0.10 -0.04 0.89 0.41 1x53A5 CYS 105 H -0.18 0.51 0.34 -0.55 8.50 8.62 1x53A5 CYS 105 HA -0.07 0.19 0.96 -0.75 4.58 4.91 1x53A5 CYS 105 HB2 -0.07 0.02 0.03 -0.04 2.97 2.91 1x53A5 CYS 105 HB3 -0.07 -0.02 0.22 -0.04 2.97 3.06 1x53A5 MET 106 H -0.03 0.73 0.33 -0.55 8.47 8.95 1x53A5 MET 106 HA -0.06 0.07 0.58 -0.75 4.52 4.36 1x53A5 MET 106 HB2 0.19 -0.01 0.06 -0.04 2.15 2.36 1x53A5 MET 106 HB3 -0.13 -0.08 0.23 -0.04 2.03 2.01 1x53A5 MET 106 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 1x53A5 MET 106 HG3 -0.58 -0.01 -0.06 -0.04 2.56 1.87 1x53A5 MET 106 HE3 -1.54 -0.00 -0.04 -0.04 2.10 0.48 1x53A5 GLU 107 H -0.08 0.16 0.05 -0.55 8.60 8.18 1x53A5 GLU 107 HA -0.12 0.09 0.84 -0.75 4.29 4.36 1x53A5 GLU 107 HB2 -0.05 0.11 -0.12 -0.04 2.09 1.98 1x53A5 GLU 107 HB3 -0.03 -0.03 0.24 -0.04 1.99 2.13 1x53A5 GLU 107 HG2 -0.05 -0.02 -0.15 -0.04 2.34 2.07 1x53A5 GLU 107 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.23 1x53A5 GLY 108 H -0.20 0.27 -0.10 -0.55 8.43 7.85 1x53A5 GLY 108 HA2 -0.05 0.47 1.01 -0.51 4.01 4.93 1x53A5 GLY 108 HA3 -0.19 -0.00 0.28 -0.51 4.01 3.59 1x53A5 ARG 109 H 0.02 0.73 0.27 -0.55 8.46 8.94 1x53A5 ARG 109 HA -0.01 0.12 1.02 -0.75 4.34 4.71 1x53A5 ARG 109 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 1x53A5 ARG 109 HB3 -0.01 0.00 -0.08 -0.04 1.80 1.67 1x53A5 ARG 109 HG2 0.03 0.22 0.28 -0.04 1.67 2.16 1x53A5 ARG 109 HG3 0.03 -0.02 0.15 -0.04 1.67 1.78 1x53A5 ARG 109 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1x53A5 ARG 109 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 1x53A5 GLY 110 H 0.02 0.41 0.24 -0.55 8.43 8.54 1x53A5 GLY 110 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1x53A5 GLY 110 HA3 0.06 0.21 0.99 -0.51 4.01 4.75 1x53A5 ILE 111 H 0.05 0.12 0.15 -0.55 8.25 8.01 1x53A5 ILE 111 HA 0.12 0.18 0.43 -0.75 4.18 4.14 1x53A5 ILE 111 HB 0.02 0.03 -0.02 -0.04 1.89 1.87 1x53A5 ILE 111 HG12 0.05 -0.00 -0.11 -0.04 1.49 1.38 1x53A5 ILE 111 HG13 0.48 0.08 -0.12 -0.04 1.21 1.61 1x53A5 ILE 111 HG23 0.11 0.01 -0.26 -0.04 0.93 0.75 1x53A5 ILE 111 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1x53A5 PRO 112 HA -0.20 0.34 0.52 -0.51 4.44 4.59 1x53A5 PRO 112 HB2 -0.46 -0.21 0.05 -0.04 2.28 1.63 1x53A5 PRO 112 HB3 -0.54 0.12 0.11 -0.04 2.02 1.68 1x53A5 PRO 112 HG2 -2.34 -0.01 0.08 -0.04 2.03 -0.28 1x53A5 PRO 112 HG3 -1.25 0.15 0.10 -0.04 2.03 0.99 1x53A5 PRO 112 HD2 -1.13 0.00 0.13 -0.04 3.68 2.65 1x53A5 PRO 112 HD3 -0.71 0.35 0.24 -0.04 3.65 3.49 1x53A5 ALA 113 H -0.09 0.80 0.06 -0.55 8.40 8.62 1x53A5 ALA 113 HA -0.04 0.03 0.28 -0.75 4.34 3.87 1x53A5 ALA 113 HB3 -0.04 0.04 -0.08 -0.04 1.41 1.29 1x53A5 PRO 114 HA -0.02 0.11 0.41 -0.51 4.44 4.43 1x53A5 PRO 114 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.23 1x53A5 PRO 114 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 1x53A5 PRO 114 HG2 -0.17 0.03 -0.07 -0.04 2.03 1.79 1x53A5 PRO 114 HG3 -0.11 0.10 0.04 -0.04 2.03 2.02 1x53A5 PRO 114 HD2 -0.16 -0.06 -0.13 -0.04 3.68 3.29 1x53A5 PRO 114 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 1x53A5 GLU 115 H -0.06 0.30 -0.74 -0.55 8.60 7.56 1x53A5 GLU 115 HA 0.14 0.16 0.83 -0.75 4.29 4.67 1x53A5 GLU 115 HB2 0.01 0.09 -0.05 -0.04 2.09 2.11 1x53A5 GLU 115 HB3 0.59 -0.07 0.04 -0.04 1.99 2.51 1x53A5 GLU 115 HG2 -0.13 -0.10 -0.33 -0.04 2.34 1.74 1x53A5 GLU 115 HG3 -0.53 0.04 -0.04 -0.04 2.34 1.76 1x53A5 GLU 116 H 0.02 0.32 -0.18 -0.55 8.60 8.22 1x53A5 GLU 116 HA 0.05 -0.02 0.21 -0.75 4.29 3.78 1x53A5 GLU 116 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1x53A5 GLU 116 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1x53A5 GLU 116 HG2 -0.02 -0.02 -0.27 -0.04 2.34 1.99 1x53A5 GLU 116 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.15 1x53A5 GLU 117 H 0.05 0.18 -0.36 -0.55 8.60 7.92 1x53A5 GLU 117 HA 0.03 0.06 0.32 -0.75 4.29 3.95 1x53A5 GLU 117 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 1x53A5 GLU 117 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 1x53A5 GLU 117 HG2 0.05 0.01 -0.20 -0.04 2.34 2.16 1x53A5 GLU 117 HG3 0.03 -0.01 -0.14 -0.04 2.34 2.18 1x53A5 ARG 118 H 0.11 0.13 -0.11 -0.55 8.46 8.04 1x53A5 ARG 118 HA 0.13 0.02 0.30 -0.75 4.34 4.04 1x53A5 ARG 118 HB2 0.13 0.03 0.11 -0.04 1.90 2.13 1x53A5 ARG 118 HB3 0.28 0.04 0.11 -0.04 1.80 2.19 1x53A5 ARG 118 HG2 0.25 -0.01 -0.24 -0.04 1.67 1.63 1x53A5 ARG 118 HG3 0.08 0.01 0.01 -0.04 1.67 1.72 1x53A5 ARG 118 HD2 0.11 0.03 -0.01 -0.04 3.22 3.31 1x53A5 ARG 118 HD3 0.39 -0.02 -0.05 -0.04 3.22 3.50 1x53A5 THR 119 H 0.31 0.77 -0.39 -0.55 8.28 8.43 1x53A5 THR 119 HA 0.51 0.01 0.32 -0.75 4.39 4.47 1x53A5 THR 119 HB 0.12 0.06 0.08 -0.04 4.32 4.54 1x53A5 THR 119 HG23 -0.16 -0.03 -0.14 -0.04 1.22 0.85 1x53A5 ARG 120 H 0.01 0.63 0.11 -0.55 8.46 8.66 1x53A5 ARG 120 HA -0.15 -0.10 0.37 -0.75 4.34 3.70 1x53A5 ARG 120 HB2 -0.11 0.10 0.16 -0.04 1.90 2.01 1x53A5 ARG 120 HB3 -0.05 0.05 0.01 -0.04 1.80 1.77 1x53A5 ARG 120 HG2 -0.11 -0.06 0.11 -0.04 1.67 1.56 1x53A5 ARG 120 HG3 -0.25 -0.05 0.04 -0.04 1.67 1.36 1x53A5 ARG 120 HD2 -0.13 -0.00 -0.00 -0.04 3.22 3.05 1x53A5 ARG 120 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.12 1x53A5 GLN 121 H 0.08 0.42 -1.04 -0.55 8.47 7.38 1x53A5 GLN 121 HA 0.01 0.02 0.59 -0.75 4.36 4.22 1x53A5 GLN 121 HB2 0.10 0.16 0.05 -0.04 2.15 2.41 1x53A5 GLN 121 HB3 0.05 -0.07 -0.05 -0.04 2.02 1.92 1x53A5 GLN 121 HG2 0.04 0.09 -0.21 -0.04 2.40 2.27 1x53A5 GLN 121 HG3 0.05 -0.11 -0.29 -0.04 2.39 2.00 1x53A5 GLN 121 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.83 1x53A5 GLN 121 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1x53A5 GLY 122 H 0.14 0.67 0.12 -0.55 8.43 8.82 1x53A5 GLY 122 HA2 -0.27 0.12 0.85 -0.51 4.01 4.20 1x53A5 GLY 122 HA3 0.15 0.04 0.36 -0.51 4.01 4.05 1x53A5 TRP 123 H 0.01 0.20 -0.33 -0.55 7.97 7.31 1x53A5 TRP 123 HA -0.29 0.19 0.67 -0.75 4.62 4.43 1x53A5 TRP 123 HB2 -0.45 0.27 -0.11 -0.04 3.23 2.90 1x53A5 TRP 123 HB3 -0.49 -0.12 0.09 -0.04 3.23 2.66 1x53A5 TRP 123 HD1 -1.92 0.02 -0.15 -0.04 7.22 5.13 1x53A5 TRP 123 HE1 -3.19 0.01 -0.11 -0.04 10.20 6.87 1x53A5 TRP 123 HE3 -0.81 -0.06 -0.24 -0.04 7.59 6.43 1x53A5 TRP 123 HZ2 -0.48 0.03 -0.11 -0.04 7.44 6.84 1x53A5 TRP 123 HZ3 -0.08 -0.02 -0.09 -0.04 7.13 6.90 1x53A5 TRP 123 HH2 0.14 -0.01 -0.10 -0.04 7.19 7.18 1x53A5 GLN 124 H -0.02 0.31 0.06 -0.55 8.47 8.28 1x53A5 GLN 124 HA -0.45 -0.05 0.51 -0.75 4.36 3.61 1x53A5 GLN 124 HB2 -0.08 0.16 0.10 -0.04 2.15 2.28 1x53A5 GLN 124 HB3 -0.10 -0.08 0.07 -0.04 2.02 1.87 1x53A5 GLN 124 HG2 -0.49 -0.01 0.03 -0.04 2.40 1.89 1x53A5 GLN 124 HG3 -0.18 -0.03 0.03 -0.04 2.39 2.17 1x53A5 GLN 124 HE21 -0.08 -0.03 0.12 -0.04 6.97 6.94 1x53A5 GLN 124 HE22 -0.07 0.06 0.06 -0.04 7.69 7.70 1x53A5 ARG 125 H -0.23 0.18 -0.36 -0.55 8.46 7.50 1x53A5 ARG 125 HA -0.03 0.03 0.25 -0.75 4.34 3.84 1x53A5 ARG 125 HB2 -0.62 -0.03 -0.06 -0.04 1.90 1.15 1x53A5 ARG 125 HB3 -0.16 0.07 -0.07 -0.04 1.80 1.60 1x53A5 ARG 125 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.59 1x53A5 ARG 125 HG3 -0.08 0.22 0.13 -0.04 1.67 1.90 1x53A5 ARG 125 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 1x53A5 ARG 125 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 1x53A5 TYR 126 H -0.26 0.07 -0.99 -0.55 8.29 6.56 1x53A5 TYR 126 HA 0.20 0.25 0.85 -0.75 4.56 5.11 1x53A5 TYR 126 HB2 0.24 0.03 -0.05 -0.04 3.06 3.23 1x53A5 TYR 126 HB3 0.25 0.03 0.03 -0.04 2.98 3.25 1x53A5 TYR 126 HD2 0.17 0.09 -0.29 -0.04 7.15 7.08 1x53A5 TYR 126 HE2 0.19 -0.02 -0.02 -0.04 6.85 6.95 1x53A5 TYR 127 H 0.04 0.38 0.11 -0.55 8.29 8.27 1x53A5 TYR 127 HA -0.32 0.11 0.43 -0.75 4.56 4.03 1x53A5 TYR 127 HB2 -0.64 0.07 0.06 -0.04 3.06 2.51 1x53A5 TYR 127 HB3 -0.38 -0.04 -0.03 -0.04 2.98 2.49 1x53A5 TYR 127 HD2 -0.06 -0.01 -0.07 -0.04 7.15 6.98 1x53A5 TYR 127 HE2 0.13 -0.01 -0.09 -0.04 6.85 6.84 1x53A5 PHE 128 H -0.11 0.07 0.15 -0.55 8.34 7.90 1x53A5 PHE 128 HA 0.32 0.16 0.71 -0.75 4.62 5.04 1x53A5 PHE 128 HB2 0.08 -0.08 0.13 -0.04 3.15 3.24 1x53A5 PHE 128 HB3 -0.05 0.07 -0.02 -0.04 3.06 3.02 1x53A5 PHE 128 HD2 0.31 0.03 -0.32 -0.04 7.28 7.26 1x53A5 PHE 128 HE2 0.43 0.01 -0.11 -0.04 7.38 7.66 1x53A5 PHE 128 HZ 0.40 0.01 -0.05 -0.04 7.32 7.64 1x53A5 GLU 129 H 0.17 0.13 0.01 -0.55 8.60 8.37 1x53A5 GLU 129 HA 0.10 -0.00 0.23 -0.75 4.29 3.87 1x53A5 GLU 129 HB2 0.07 0.07 -0.06 -0.04 2.09 2.13 1x53A5 GLU 129 HB3 0.09 0.09 -0.05 -0.04 1.99 2.08 1x53A5 GLU 129 HG2 0.07 -0.10 -0.07 -0.04 2.34 2.21 1x53A5 GLU 129 HG3 0.03 -0.03 -0.13 -0.04 2.34 2.16 1x53A5 GLY 130 H 0.14 -0.01 -1.22 -0.55 8.43 6.80 1x53A5 GLY 130 HA2 0.21 0.08 0.52 -0.51 4.01 4.32 1x53A5 GLY 130 HA3 0.25 0.26 0.28 -0.51 4.01 4.29 1x53A5 ILE 131 H -0.14 0.39 -0.01 -0.55 8.25 7.94 1x53A5 ILE 131 HA 0.17 -0.04 0.42 -0.75 4.18 3.98 1x53A5 ILE 131 HB 0.08 0.04 0.16 -0.04 1.89 2.13 1x53A5 ILE 131 HG12 -0.84 -0.06 0.11 -0.04 1.49 0.66 1x53A5 ILE 131 HG13 -1.19 0.18 0.23 -0.04 1.21 0.39 1x53A5 ILE 131 HG23 -0.43 -0.04 -0.10 -0.04 0.93 0.32 1x53A5 ILE 131 HD13 -0.88 -0.05 0.04 -0.04 0.88 -0.05 1x53A5 LYS 132 H 0.17 0.74 -0.33 -0.55 8.42 8.45 1x53A5 LYS 132 HA 0.18 -0.22 0.17 -0.75 4.32 3.70 1x53A5 LYS 132 HB2 0.09 0.20 -0.20 -0.04 1.87 1.92 1x53A5 LYS 132 HB3 0.05 -0.06 -0.09 -0.04 1.79 1.65 1x53A5 LYS 132 HG2 -0.13 0.08 -0.29 -0.04 1.46 1.07 1x53A5 LYS 132 HG3 0.05 0.02 -0.23 -0.04 1.46 1.26 1x53A5 LYS 132 HD2 -0.14 -0.09 -0.16 -0.04 1.69 1.26 1x53A5 LYS 132 HD3 0.01 0.05 -0.17 -0.04 1.68 1.53 1x53A5 LYS 132 HE2 -0.05 -0.11 0.12 -0.04 2.99 2.91 1x53A5 LYS 132 HE3 -0.25 0.22 0.13 -0.04 2.99 3.05 1x53A5 GLN 133 H 0.12 0.58 -0.52 -0.55 8.47 8.10 1x53A5 GLN 133 HA 0.07 0.11 0.81 -0.75 4.36 4.59 1x53A5 GLN 133 HB2 0.12 0.12 0.25 -0.04 2.15 2.59 1x53A5 GLN 133 HB3 0.08 -0.04 0.03 -0.04 2.02 2.04 1x53A5 GLN 133 HG2 0.07 -0.07 -0.10 -0.04 2.40 2.25 1x53A5 GLN 133 HG3 0.09 0.31 0.09 -0.04 2.39 2.84 1x53A5 GLN 133 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.94 1x53A5 GLN 133 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 1x53A5 THR 134 H 0.17 0.68 0.21 -0.55 8.28 8.78 1x53A5 THR 134 HA 0.08 0.04 0.37 -0.75 4.39 4.13 1x53A5 THR 134 HB 0.41 -0.13 0.05 -0.04 4.32 4.61 1x53A5 THR 134 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.92 1x53A5 PHE 135 H 0.26 0.38 0.04 -0.55 8.34 8.47 1x53A5 PHE 135 HA -0.19 0.11 0.64 -0.75 4.62 4.42 1x53A5 PHE 135 HB2 -0.93 0.03 -0.00 -0.04 3.15 2.21 1x53A5 PHE 135 HB3 -1.33 -0.04 -0.04 -0.04 3.06 1.61 1x53A5 PHE 135 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 1x53A5 PHE 135 HE2 0.11 -0.02 0.03 -0.04 7.38 7.46 1x53A5 PHE 135 HZ 0.05 -0.03 0.13 -0.04 7.32 7.43 1x53A5 GLY 136 H -0.02 0.15 -0.58 -0.55 8.43 7.43 1x53A5 GLY 136 HA2 0.06 0.23 0.39 -0.51 4.01 4.19 1x53A5 GLY 136 HA3 0.06 0.08 0.59 -0.51 4.01 4.23 1x53A5 TYR 137 H 0.10 0.11 0.05 -0.55 8.29 8.00 1x53A5 TYR 137 HA 0.14 0.30 0.77 -0.75 4.56 5.02 1x53A5 TYR 137 HB2 0.39 -0.02 -0.12 -0.04 3.06 3.27 1x53A5 TYR 137 HB3 0.36 -0.20 0.08 -0.04 2.98 3.17 1x53A5 TYR 137 HD2 0.10 0.15 -0.43 -0.04 7.15 6.92 1x53A5 TYR 137 HE2 0.02 0.03 -0.14 -0.04 6.85 6.71 1x53A5 GLY 138 H 0.14 0.39 -0.10 -0.55 8.43 8.31 1x53A5 GLY 138 HA2 -0.02 0.11 0.84 -0.51 4.01 4.44 1x53A5 GLY 138 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 1x53A5 ALA 139 H -0.02 0.03 0.18 -0.55 8.40 8.04 1x53A5 ALA 139 HA 0.02 0.26 0.92 -0.75 4.34 4.79 1x53A5 ALA 139 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1x53A5 SER 140 H -0.01 -0.03 0.19 -0.55 8.46 8.07 1x53A5 SER 140 HA 0.01 0.22 0.88 -0.75 4.49 4.85 1x53A5 SER 140 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1x53A5 SER 140 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 1x53A5 GLY 141 H 0.01 0.10 0.04 -0.55 8.43 8.04 1x53A5 GLY 141 HA2 0.02 0.19 0.75 -0.51 4.01 4.46 1x53A5 GLY 141 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1x53A5 PRO 142 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1x53A5 PRO 142 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.12 1x53A5 PRO 142 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1x53A5 PRO 142 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 1x53A5 PRO 142 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1x53A5 PRO 142 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 1x53A5 PRO 142 HD3 0.02 0.16 0.16 -0.04 3.65 3.96 1x53A5 SER 143 H 0.01 0.07 0.18 -0.55 8.46 8.18 1x53A5 SER 143 HA 0.01 0.21 0.65 -0.75 4.49 4.61 1x53A5 SER 143 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 1x53A5 SER 143 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 1x53A5 SER 144 H 0.01 0.01 0.10 -0.55 8.46 8.04 1x53A5 SER 144 HA 0.01 0.11 0.40 -0.75 4.49 4.25 1x53A5 SER 144 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1x53A5 SER 144 HB3 0.01 0.05 -0.00 -0.04 3.93 3.95 1x53A5 GLY 145 H 0.01 -0.01 -0.24 -0.55 8.43 7.64 1x53A5 GLY 145 HA2 0.01 0.02 0.07 -0.51 4.01 3.61 1x53A5 GLY 145 HA3 0.01 0.21 0.13 -0.51 4.01 3.84