============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 20 0.840 9.067 67.913 63.209 -99.200 -91.000 HIS 27 0.900 12.592 63.816 65.634 -99.200 -91.000 HIS 36 0.900 21.772 70.121 65.993 -99.200 -91.000 TRP 44 1.040 16.577 61.444 64.523 -99.200 -91.000 TRP6 44 1.020 15.892 59.593 63.241 -99.200 -91.000 HIS 57 0.900 10.477 53.239 59.907 -99.200 -91.000 HIS 59 0.900 16.004 53.297 58.894 -99.200 -91.000 PHE 65 1.000 14.491 52.652 67.372 -99.200 -91.000 TYR 83 0.840 5.087 39.248 50.985 -99.200 -91.000 PHE 92 1.000 10.448 48.557 72.325 -99.200 -91.000 PHE 93 1.000 12.934 44.311 79.256 -99.200 -91.000 PHE 98 1.000 14.392 48.717 70.054 -99.200 -91.000 HIS 106 0.900 12.771 49.669 61.101 -99.200 -91.000 TRP 109 1.040 1.678 49.063 69.274 -99.200 -91.000 TRP6 109 1.020 1.164 46.768 69.521 -99.200 -91.000 HIS 114 0.900 0.032 53.244 84.226 -99.200 -91.000 PHE 131 1.000 13.225 54.089 49.644 -99.200 -91.000 TYR 133 0.840 8.116 48.633 53.290 -99.200 -91.000 TRP 136 1.040 3.100 44.947 59.150 -99.200 -91.000 TRP6 136 1.020 5.344 45.357 59.785 -99.200 -91.000 HIS 140 0.900 10.854 44.305 51.155 -99.200 -91.000 PHE 147 1.000 16.481 63.579 51.602 -99.200 -91.000 PHE 149 1.000 10.001 60.417 57.981 -99.200 -91.000 TRP 151 1.040 13.254 63.635 61.516 -99.200 -91.000 TRP6 151 1.020 11.944 61.751 62.076 -99.200 -91.000 PHE 156 1.000 15.715 69.038 50.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lr5A1 SER 1 HA 0.02 -0.07 0.14 -0.75 4.49 3.83 1lr5A1 SER 1 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1lr5A1 SER 1 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 1lr5A1 CYS 2 H 0.02 0.11 0.01 -0.55 8.50 8.10 1lr5A1 CYS 2 HA 0.04 0.02 0.62 -0.75 4.58 4.51 1lr5A1 CYS 2 HB2 0.02 -0.01 -0.41 -0.04 2.97 2.53 1lr5A1 CYS 2 HB3 0.01 0.03 0.10 -0.04 2.97 3.07 1lr5A1 VAL 3 H 0.04 0.18 0.11 -0.55 8.24 8.02 1lr5A1 VAL 3 HA 0.02 0.17 0.89 -0.75 4.13 4.45 1lr5A1 VAL 3 HB 0.05 -0.03 0.19 -0.04 2.12 2.29 1lr5A1 VAL 3 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 1lr5A1 VAL 3 HG23 0.04 0.03 -0.10 -0.04 0.95 0.87 1lr5A1 ARG 4 H -0.00 0.17 0.07 -0.55 8.46 8.15 1lr5A1 ARG 4 HA -0.11 0.28 0.95 -0.75 4.34 4.70 1lr5A1 ARG 4 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 1lr5A1 ARG 4 HB3 -0.02 0.06 0.06 -0.04 1.80 1.86 1lr5A1 ARG 4 HG2 -0.04 0.03 -0.05 -0.04 1.67 1.57 1lr5A1 ARG 4 HG3 -0.01 -0.09 -0.15 -0.04 1.67 1.37 1lr5A1 ARG 4 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1lr5A1 ARG 4 HD3 -0.01 0.15 0.01 -0.04 3.22 3.33 1lr5A1 ASP 5 H -0.00 0.63 0.22 -0.55 8.40 8.70 1lr5A1 ASP 5 HA 0.06 0.07 0.75 -0.75 4.63 4.75 1lr5A1 ASP 5 HB2 0.11 0.07 -0.19 -0.04 2.71 2.67 1lr5A1 ASP 5 HB3 0.28 0.05 0.10 -0.04 2.70 3.08 1lr5A1 ASN 6 H 0.05 0.14 0.07 -0.55 8.53 8.23 1lr5A1 ASN 6 HA 0.06 0.23 0.69 -0.75 4.76 4.99 1lr5A1 ASN 6 HB2 0.03 -0.04 0.05 -0.04 2.88 2.88 1lr5A1 ASN 6 HB3 0.03 0.00 0.13 -0.04 2.79 2.91 1lr5A1 ASN 6 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1lr5A1 ASN 6 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.68 1lr5A1 SER 7 H 0.05 -0.01 -0.36 -0.55 8.46 7.59 1lr5A1 SER 7 HA 0.02 0.02 0.34 -0.75 4.49 4.12 1lr5A1 SER 7 HB2 0.03 0.03 -0.12 -0.04 3.95 3.85 1lr5A1 SER 7 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 1lr5A1 LEU 8 H 0.01 0.04 0.14 -0.55 8.37 8.01 1lr5A1 LEU 8 HA -0.01 0.14 0.50 -0.75 4.35 4.23 1lr5A1 LEU 8 HB2 -0.00 0.04 0.15 -0.04 1.64 1.79 1lr5A1 LEU 8 HB3 -0.00 -0.11 0.21 -0.04 1.64 1.70 1lr5A1 LEU 8 HG -0.01 -0.02 -0.13 -0.04 1.64 1.44 1lr5A1 LEU 8 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1lr5A1 LEU 8 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1lr5A1 VAL 9 H -0.01 0.06 0.04 -0.55 8.24 7.78 1lr5A1 VAL 9 HA -0.02 0.20 0.73 -0.75 4.13 4.29 1lr5A1 VAL 9 HB -0.01 -0.04 0.10 -0.04 2.12 2.14 1lr5A1 VAL 9 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1lr5A1 VAL 9 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1lr5A1 ARG 10 H -0.03 0.26 0.13 -0.55 8.46 8.27 1lr5A1 ARG 10 HA -0.00 0.14 0.88 -0.75 4.34 4.60 1lr5A1 ARG 10 HB2 -0.06 0.03 -0.02 -0.04 1.90 1.81 1lr5A1 ARG 10 HB3 -0.00 0.03 -0.11 -0.04 1.80 1.69 1lr5A1 ARG 10 HG2 0.01 -0.06 -0.24 -0.04 1.67 1.34 1lr5A1 ARG 10 HG3 -0.03 0.08 -0.56 -0.04 1.67 1.12 1lr5A1 ARG 10 HD2 0.08 -0.04 -0.07 -0.04 3.22 3.15 1lr5A1 ARG 10 HD3 0.06 0.09 -0.09 -0.04 3.22 3.23 1lr5A1 ASP 11 H 0.00 0.19 0.07 -0.55 8.40 8.12 1lr5A1 ASP 11 HA -0.01 0.07 0.68 -0.75 4.63 4.62 1lr5A1 ASP 11 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 1lr5A1 ASP 11 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 1lr5A1 ILE 12 H -0.01 0.21 0.16 -0.55 8.25 8.06 1lr5A1 ILE 12 HA -0.00 0.16 0.36 -0.75 4.18 3.94 1lr5A1 ILE 12 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1lr5A1 ILE 12 HG12 -0.03 0.05 0.02 -0.04 1.49 1.49 1lr5A1 ILE 12 HG13 -0.03 0.07 0.07 -0.04 1.21 1.28 1lr5A1 ILE 12 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 1lr5A1 ILE 12 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.81 1lr5A1 SER 13 H -0.00 0.03 -0.16 -0.55 8.46 7.78 1lr5A1 SER 13 HA 0.00 0.13 0.45 -0.75 4.49 4.32 1lr5A1 SER 13 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 1lr5A1 SER 13 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1lr5A1 GLN 14 H 0.01 0.31 -0.55 -0.55 8.47 7.69 1lr5A1 GLN 14 HA 0.01 0.17 0.77 -0.75 4.36 4.56 1lr5A1 GLN 14 HB2 0.02 0.06 0.05 -0.04 2.15 2.24 1lr5A1 GLN 14 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1lr5A1 GLN 14 HG2 0.01 -0.12 -0.11 -0.04 2.40 2.13 1lr5A1 GLN 14 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.33 1lr5A1 GLN 14 HE21 0.00 0.02 -0.13 -0.04 6.97 6.83 1lr5A1 GLN 14 HE22 0.00 -0.12 -0.23 -0.04 7.69 7.31 1lr5A1 MET 15 H 0.02 0.35 -0.19 -0.55 8.47 8.10 1lr5A1 MET 15 HA 0.06 0.09 0.64 -0.75 4.52 4.56 1lr5A1 MET 15 HB2 0.04 0.05 0.12 -0.04 2.15 2.31 1lr5A1 MET 15 HB3 0.08 0.04 -0.06 -0.04 2.03 2.05 1lr5A1 MET 15 HG2 0.10 0.01 -0.06 -0.04 2.63 2.64 1lr5A1 MET 15 HG3 0.03 0.02 -0.07 -0.04 2.56 2.51 1lr5A1 MET 15 HE3 -0.05 0.00 0.01 -0.04 2.10 2.01 1lr5A1 PRO 16 HA 0.02 -0.03 0.10 -0.51 4.44 4.02 1lr5A1 PRO 16 HB2 0.03 0.04 0.05 -0.04 2.28 2.37 1lr5A1 PRO 16 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1lr5A1 PRO 16 HG2 0.07 -0.00 0.15 -0.04 2.03 2.21 1lr5A1 PRO 16 HG3 0.04 0.03 0.09 -0.04 2.03 2.16 1lr5A1 PRO 16 HD2 0.06 0.06 0.25 -0.04 3.68 4.01 1lr5A1 PRO 16 HD3 0.04 0.26 0.23 -0.04 3.65 4.15 1lr5A1 GLN 17 H 0.00 0.09 0.20 -0.55 8.47 8.22 1lr5A1 GLN 17 HA 0.04 0.38 0.98 -0.75 4.36 5.01 1lr5A1 GLN 17 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 1lr5A1 GLN 17 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1lr5A1 GLN 17 HG2 -0.01 -0.05 -0.17 -0.04 2.40 2.12 1lr5A1 GLN 17 HG3 0.00 -0.09 -0.14 -0.04 2.39 2.13 1lr5A1 GLN 17 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1lr5A1 GLN 17 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.55 1lr5A1 SER 18 H -0.03 0.51 0.40 -0.55 8.46 8.79 1lr5A1 SER 18 HA -0.17 0.13 0.62 -0.75 4.49 4.32 1lr5A1 SER 18 HB2 -0.35 0.21 -0.08 -0.04 3.95 3.69 1lr5A1 SER 18 HB3 -1.31 0.05 -0.05 -0.04 3.93 2.58 1lr5A1 SER 19 H -0.13 0.15 0.21 -0.55 8.46 8.13 1lr5A1 SER 19 HA 0.06 0.29 0.58 -0.75 4.49 4.66 1lr5A1 SER 19 HB2 0.04 0.25 0.12 -0.04 3.95 4.32 1lr5A1 SER 19 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 1lr5A1 TYR 20 H -0.38 0.05 -0.12 -0.55 8.29 7.29 1lr5A1 TYR 20 HA -0.02 0.07 0.25 -0.75 4.56 4.11 1lr5A1 TYR 20 HB2 -0.02 0.09 -0.14 -0.04 3.06 2.95 1lr5A1 TYR 20 HB3 -0.12 0.02 0.08 -0.04 2.98 2.91 1lr5A1 TYR 20 HD2 0.06 0.04 -0.17 -0.04 7.15 7.04 1lr5A1 TYR 20 HE2 0.13 0.06 -0.02 -0.04 6.85 6.97 1lr5A1 GLY 21 H -0.00 0.01 -0.35 -0.55 8.43 7.54 1lr5A1 GLY 21 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1lr5A1 GLY 21 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 1lr5A1 ILE 22 H 0.06 0.58 -0.34 -0.55 8.25 8.00 1lr5A1 ILE 22 HA 0.03 0.09 0.74 -0.75 4.18 4.29 1lr5A1 ILE 22 HB 0.13 0.09 0.18 -0.04 1.89 2.25 1lr5A1 ILE 22 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1lr5A1 ILE 22 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1lr5A1 ILE 22 HG23 0.13 0.00 -0.04 -0.04 0.93 0.98 1lr5A1 ILE 22 HD13 0.12 -0.02 -0.00 -0.04 0.88 0.94 1lr5A1 GLU 23 H 0.04 0.20 0.10 -0.55 8.60 8.40 1lr5A1 GLU 23 HA 0.04 -0.04 0.37 -0.75 4.29 3.91 1lr5A1 GLU 23 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 1lr5A1 GLU 23 HB3 0.04 -0.00 0.09 -0.04 1.99 2.07 1lr5A1 GLU 23 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 1lr5A1 GLU 23 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1lr5A1 GLY 24 H 0.05 0.10 0.21 -0.55 8.43 8.24 1lr5A1 GLY 24 HA2 0.06 -0.02 0.36 -0.51 4.01 3.90 1lr5A1 GLY 24 HA3 0.08 0.10 0.39 -0.51 4.01 4.08 1lr5A1 LEU 25 H 0.09 0.57 -0.20 -0.55 8.37 8.27 1lr5A1 LEU 25 HA 0.12 0.29 1.07 -0.75 4.35 5.07 1lr5A1 LEU 25 HB2 0.16 -0.01 -0.04 -0.04 1.64 1.71 1lr5A1 LEU 25 HB3 0.15 0.11 0.11 -0.04 1.64 1.97 1lr5A1 LEU 25 HG 0.19 -0.04 -0.40 -0.04 1.64 1.35 1lr5A1 LEU 25 HD13 0.18 0.02 -0.07 -0.04 0.93 1.02 1lr5A1 LEU 25 HD23 0.32 0.00 -0.07 -0.04 0.89 1.10 1lr5A1 SER 26 H 0.10 0.50 0.26 -0.55 8.46 8.77 1lr5A1 SER 26 HA 0.05 0.08 0.60 -0.75 4.49 4.46 1lr5A1 SER 26 HB2 0.04 0.02 -0.18 -0.04 3.95 3.79 1lr5A1 SER 26 HB3 0.04 -0.10 0.17 -0.04 3.93 4.01 1lr5A1 HIS 27 H 0.16 0.61 0.28 -0.55 8.41 8.92 1lr5A1 HIS 27 HA -0.04 0.27 1.16 -0.75 4.63 5.26 1lr5A1 HIS 27 HB2 0.08 -0.02 -0.02 -0.04 3.26 3.26 1lr5A1 HIS 27 HB3 0.33 0.05 0.13 -0.04 3.20 3.66 1lr5A1 HIS 27 HD2 0.07 0.02 -0.35 -0.04 6.97 6.66 1lr5A1 HIS 27 HE1 -3.18 -0.04 -0.12 -0.04 7.75 4.36 1lr5A1 ILE 28 H -0.49 0.64 0.39 -0.55 8.25 8.24 1lr5A1 ILE 28 HA 0.01 0.30 0.92 -0.75 4.18 4.66 1lr5A1 ILE 28 HB -0.10 -0.12 0.11 -0.04 1.89 1.74 1lr5A1 ILE 28 HG12 0.01 0.27 -0.13 -0.04 1.49 1.60 1lr5A1 ILE 28 HG13 -0.03 -0.17 -0.32 -0.04 1.21 0.65 1lr5A1 ILE 28 HG23 0.01 0.02 -0.35 -0.04 0.93 0.57 1lr5A1 ILE 28 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.78 1lr5A1 THR 29 H 0.09 0.28 0.08 -0.55 8.28 8.18 1lr5A1 THR 29 HA 0.13 0.09 0.88 -0.75 4.39 4.74 1lr5A1 THR 29 HB 0.21 0.09 0.17 -0.04 4.32 4.74 1lr5A1 THR 29 HG23 0.32 -0.03 -0.17 -0.04 1.22 1.30 1lr5A1 VAL 30 H 0.05 0.39 0.30 -0.55 8.24 8.44 1lr5A1 VAL 30 HA -0.00 0.08 0.44 -0.75 4.13 3.89 1lr5A1 VAL 30 HB -0.04 0.02 -0.03 -0.04 2.12 2.03 1lr5A1 VAL 30 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.73 1lr5A1 VAL 30 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1lr5A1 ALA 31 H 0.04 0.32 -0.04 -0.55 8.40 8.18 1lr5A1 ALA 31 HA -0.32 0.18 0.63 -0.75 4.34 4.08 1lr5A1 ALA 31 HB3 -0.10 0.02 0.01 -0.04 1.41 1.29 1lr5A1 GLY 32 H 0.81 0.25 0.07 -0.55 8.43 9.02 1lr5A1 GLY 32 HA2 0.14 0.22 0.94 -0.51 4.01 4.80 1lr5A1 GLY 32 HA3 0.24 -0.00 0.30 -0.51 4.01 4.04 1lr5A1 ALA 33 H 0.15 0.13 0.09 -0.55 8.40 8.22 1lr5A1 ALA 33 HA 0.09 0.39 0.43 -0.75 4.34 4.49 1lr5A1 ALA 33 HB3 0.12 -0.00 -0.07 -0.04 1.41 1.42 1lr5A1 LEU 34 H 0.14 0.04 0.03 -0.55 8.37 8.03 1lr5A1 LEU 34 HA 0.06 0.22 0.51 -0.75 4.35 4.39 1lr5A1 LEU 34 HB2 0.11 -0.08 0.09 -0.04 1.64 1.71 1lr5A1 LEU 34 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 1lr5A1 LEU 34 HG 0.16 -0.07 0.01 -0.04 1.64 1.70 1lr5A1 LEU 34 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 1lr5A1 LEU 34 HD23 0.09 0.05 -0.07 -0.04 0.89 0.92 1lr5A1 ASN 35 H 0.01 -0.09 -0.27 -0.55 8.53 7.63 1lr5A1 ASN 35 HA -0.13 0.18 0.48 -0.75 4.76 4.54 1lr5A1 ASN 35 HB2 -0.38 -0.17 0.04 -0.04 2.88 2.33 1lr5A1 ASN 35 HB3 -0.67 0.16 0.10 -0.04 2.79 2.34 1lr5A1 ASN 35 HD21 0.05 -0.08 0.09 -0.04 7.03 7.04 1lr5A1 ASN 35 HD22 -0.05 0.71 0.15 -0.04 7.74 8.51 1lr5A1 HIS 36 H -0.00 0.17 -0.20 -0.55 8.41 7.83 1lr5A1 HIS 36 HA 0.03 0.24 0.93 -0.75 4.63 5.08 1lr5A1 HIS 36 HB2 0.03 -0.09 0.09 -0.04 3.26 3.25 1lr5A1 HIS 36 HB3 0.02 0.13 0.19 -0.04 3.20 3.50 1lr5A1 HIS 36 HD2 0.03 0.22 0.09 -0.04 6.97 7.26 1lr5A1 HIS 36 HE1 0.06 0.28 -0.29 -0.04 7.75 7.75 1lr5A1 GLY 37 H 0.06 0.29 0.04 -0.55 8.43 8.27 1lr5A1 GLY 37 HA2 0.05 0.09 0.37 -0.51 4.01 4.01 1lr5A1 GLY 37 HA3 0.05 0.05 0.43 -0.51 4.01 4.03 1lr5A1 MET 38 H 0.10 0.30 -0.25 -0.55 8.47 8.07 1lr5A1 MET 38 HA 0.03 0.05 0.44 -0.75 4.52 4.29 1lr5A1 MET 38 HB2 0.06 -0.21 -0.41 -0.04 2.15 1.55 1lr5A1 MET 38 HB3 0.01 0.01 0.02 -0.04 2.03 2.04 1lr5A1 MET 38 HG2 0.10 0.07 -0.20 -0.04 2.63 2.56 1lr5A1 MET 38 HG3 0.03 -0.01 -0.32 -0.04 2.56 2.22 1lr5A1 MET 38 HE3 -0.02 -0.04 -0.01 -0.04 2.10 1.99 1lr5A1 LYS 39 H 0.01 -0.04 0.21 -0.55 8.42 8.05 1lr5A1 LYS 39 HA 0.03 0.31 0.96 -0.75 4.32 4.86 1lr5A1 LYS 39 HB2 0.01 -0.07 0.02 -0.04 1.87 1.80 1lr5A1 LYS 39 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1lr5A1 LYS 39 HG2 0.03 0.08 -0.14 -0.04 1.46 1.38 1lr5A1 LYS 39 HG3 0.02 0.14 -0.16 -0.04 1.46 1.42 1lr5A1 LYS 39 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1lr5A1 LYS 39 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1lr5A1 LYS 39 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 1lr5A1 LYS 39 HE3 0.02 0.07 -0.01 -0.04 2.99 3.03 1lr5A1 GLU 40 H -0.01 -0.09 0.20 -0.55 8.60 8.15 1lr5A1 GLU 40 HA -0.01 0.26 1.08 -0.75 4.29 4.87 1lr5A1 GLU 40 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.09 1lr5A1 GLU 40 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.04 1lr5A1 GLU 40 HG2 -0.01 0.09 -0.06 -0.04 2.34 2.32 1lr5A1 GLU 40 HG3 -0.01 -0.09 -0.17 -0.04 2.34 2.04 1lr5A1 VAL 41 H -0.03 0.07 0.19 -0.55 8.24 7.92 1lr5A1 VAL 41 HA -0.10 0.37 0.99 -0.75 4.13 4.64 1lr5A1 VAL 41 HB -0.13 0.03 0.02 -0.04 2.12 2.01 1lr5A1 VAL 41 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1lr5A1 VAL 41 HG23 -0.06 -0.03 -0.08 -0.04 0.95 0.74 1lr5A1 GLU 42 H -0.22 0.55 0.31 -0.55 8.60 8.70 1lr5A1 GLU 42 HA -0.08 0.30 0.89 -0.75 4.29 4.65 1lr5A1 GLU 42 HB2 0.02 -0.09 -0.00 -0.04 2.09 1.97 1lr5A1 GLU 42 HB3 -0.13 0.02 -0.04 -0.04 1.99 1.80 1lr5A1 GLU 42 HG2 -0.33 0.01 -0.24 -0.04 2.34 1.74 1lr5A1 GLU 42 HG3 0.07 0.14 0.11 -0.04 2.34 2.62 1lr5A1 VAL 43 H -0.12 0.67 0.37 -0.55 8.24 8.62 1lr5A1 VAL 43 HA -0.40 0.36 1.25 -0.75 4.13 4.58 1lr5A1 VAL 43 HB -0.10 -0.10 0.19 -0.04 2.12 2.07 1lr5A1 VAL 43 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 1lr5A1 VAL 43 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 1lr5A1 TRP 44 H -0.25 0.82 0.48 -0.55 7.97 8.48 1lr5A1 TRP 44 HA -0.30 0.15 1.23 -0.75 4.62 4.94 1lr5A1 TRP 44 HB2 -0.28 -0.04 -0.01 -0.04 3.23 2.86 1lr5A1 TRP 44 HB3 -0.49 0.06 -0.08 -0.04 3.23 2.68 1lr5A1 TRP 44 HD1 -0.19 0.04 -0.19 -0.04 7.22 6.85 1lr5A1 TRP 44 HE1 -0.00 -0.09 -0.13 -0.04 10.20 9.94 1lr5A1 TRP 44 HE3 -0.22 0.01 -0.14 -0.04 7.59 7.20 1lr5A1 TRP 44 HZ2 0.31 -0.10 -0.08 -0.04 7.44 7.53 1lr5A1 TRP 44 HZ3 0.07 0.04 -0.14 -0.04 7.13 7.05 1lr5A1 TRP 44 HH2 0.17 0.02 -0.12 -0.04 7.19 7.22 1lr5A1 LEU 45 H -0.20 0.70 0.41 -0.55 8.37 8.73 1lr5A1 LEU 45 HA -0.03 0.23 1.07 -0.75 4.35 4.86 1lr5A1 LEU 45 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.53 1lr5A1 LEU 45 HB3 -0.09 -0.02 0.21 -0.04 1.64 1.71 1lr5A1 LEU 45 HG -0.02 0.01 -0.19 -0.04 1.64 1.40 1lr5A1 LEU 45 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.87 1lr5A1 LEU 45 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1lr5A1 GLN 46 H 0.02 0.72 0.41 -0.55 8.47 9.07 1lr5A1 GLN 46 HA -0.02 0.35 1.13 -0.75 4.36 5.06 1lr5A1 GLN 46 HB2 0.14 -0.05 0.02 -0.04 2.15 2.22 1lr5A1 GLN 46 HB3 0.12 0.05 -0.04 -0.04 2.02 2.11 1lr5A1 GLN 46 HG2 -0.03 0.02 0.05 -0.04 2.40 2.39 1lr5A1 GLN 46 HG3 -0.06 -0.11 -0.44 -0.04 2.39 1.75 1lr5A1 GLN 46 HE21 -0.34 -0.00 -0.10 -0.04 6.97 6.49 1lr5A1 GLN 46 HE22 -0.48 -0.03 -0.09 -0.04 7.69 7.05 1lr5A1 THR 47 H 0.06 0.61 0.39 -0.55 8.28 8.79 1lr5A1 THR 47 HA 0.09 0.31 1.16 -0.75 4.39 5.19 1lr5A1 THR 47 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 1lr5A1 THR 47 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 1lr5A1 ILE 48 H 0.12 0.73 0.37 -0.55 8.25 8.92 1lr5A1 ILE 48 HA 0.13 0.33 1.05 -0.75 4.18 4.93 1lr5A1 ILE 48 HB 0.17 -0.06 0.10 -0.04 1.89 2.06 1lr5A1 ILE 48 HG12 0.19 0.04 -0.18 -0.04 1.49 1.51 1lr5A1 ILE 48 HG13 0.18 -0.09 -0.46 -0.04 1.21 0.80 1lr5A1 ILE 48 HG23 0.19 0.04 -0.22 -0.04 0.93 0.90 1lr5A1 ILE 48 HD13 0.27 -0.01 -0.18 -0.04 0.88 0.92 1lr5A1 SER 49 H 0.10 0.60 0.28 -0.55 8.46 8.90 1lr5A1 SER 49 HA 0.06 -0.01 0.38 -0.75 4.49 4.17 1lr5A1 SER 49 HB2 0.05 0.05 0.09 -0.04 3.95 4.10 1lr5A1 SER 49 HB3 0.06 -0.03 0.11 -0.04 3.93 4.02 1lr5A1 PRO 50 HA 0.05 0.10 0.44 -0.51 4.44 4.52 1lr5A1 PRO 50 HB2 0.04 -0.03 0.03 -0.04 2.28 2.29 1lr5A1 PRO 50 HB3 0.04 0.04 -0.08 -0.04 2.02 1.97 1lr5A1 PRO 50 HG2 0.01 0.06 -0.22 -0.04 2.03 1.84 1lr5A1 PRO 50 HG3 0.02 0.03 -0.44 -0.04 2.03 1.59 1lr5A1 PRO 50 HD2 0.04 0.08 0.11 -0.04 3.68 3.86 1lr5A1 PRO 50 HD3 0.04 0.01 0.05 -0.04 3.65 3.70 1lr5A1 GLY 51 H 0.07 0.47 0.31 -0.55 8.43 8.73 1lr5A1 GLY 51 HA2 0.31 -0.01 0.37 -0.51 4.01 4.16 1lr5A1 GLY 51 HA3 0.19 -0.01 0.57 -0.51 4.01 4.25 1lr5A1 GLN 52 H 0.19 0.49 -0.15 -0.55 8.47 8.46 1lr5A1 GLN 52 HA 0.18 0.08 0.41 -0.75 4.36 4.28 1lr5A1 GLN 52 HB2 0.15 0.02 0.01 -0.04 2.15 2.30 1lr5A1 GLN 52 HB3 0.14 0.06 0.05 -0.04 2.02 2.23 1lr5A1 GLN 52 HG2 0.11 0.17 -0.25 -0.04 2.40 2.39 1lr5A1 GLN 52 HG3 0.09 -0.15 -0.10 -0.04 2.39 2.19 1lr5A1 GLN 52 HE21 0.08 -0.05 -0.12 -0.04 6.97 6.84 1lr5A1 GLN 52 HE22 0.11 0.11 -0.22 -0.04 7.69 7.64 1lr5A1 ARG 53 H 0.16 0.23 0.19 -0.55 8.46 8.48 1lr5A1 ARG 53 HA 0.31 0.20 1.08 -0.75 4.34 5.18 1lr5A1 ARG 53 HB2 0.08 -0.06 -0.02 -0.04 1.90 1.86 1lr5A1 ARG 53 HB3 0.13 0.20 -0.09 -0.04 1.80 2.01 1lr5A1 ARG 53 HG2 0.10 -0.04 -0.16 -0.04 1.67 1.53 1lr5A1 ARG 53 HG3 0.08 0.04 -0.41 -0.04 1.67 1.34 1lr5A1 ARG 53 HD2 -0.13 -0.02 -0.08 -0.04 3.22 2.95 1lr5A1 ARG 53 HD3 -0.16 -0.01 -0.11 -0.04 3.22 2.89 1lr5A1 THR 54 H 0.26 0.44 0.30 -0.55 8.28 8.73 1lr5A1 THR 54 HA 0.19 0.06 0.52 -0.75 4.39 4.41 1lr5A1 THR 54 HB 0.19 0.05 0.15 -0.04 4.32 4.67 1lr5A1 THR 54 HG23 0.34 0.01 0.05 -0.04 1.22 1.58 1lr5A1 PRO 55 HA 0.04 0.07 0.58 -0.51 4.44 4.62 1lr5A1 PRO 55 HB2 0.09 0.06 -0.16 -0.04 2.28 2.23 1lr5A1 PRO 55 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 1lr5A1 PRO 55 HG2 0.12 0.00 0.03 -0.04 2.03 2.15 1lr5A1 PRO 55 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1lr5A1 PRO 55 HD2 0.08 0.05 0.16 -0.04 3.68 3.92 1lr5A1 PRO 55 HD3 0.13 0.13 0.22 -0.04 3.65 4.08 1lr5A1 ILE 56 H -0.06 0.14 0.15 -0.55 8.25 7.93 1lr5A1 ILE 56 HA -0.20 0.22 0.57 -0.75 4.18 4.02 1lr5A1 ILE 56 HB -0.34 0.07 0.07 -0.04 1.89 1.64 1lr5A1 ILE 56 HG12 -1.10 0.02 -0.13 -0.04 1.49 0.23 1lr5A1 ILE 56 HG13 -0.32 0.01 -0.05 -0.04 1.21 0.81 1lr5A1 ILE 56 HG23 -1.02 -0.02 -0.25 -0.04 0.93 -0.40 1lr5A1 ILE 56 HD13 -0.93 -0.00 -0.21 -0.04 0.88 -0.30 1lr5A1 HIS 57 H -0.37 0.64 0.41 -0.55 8.41 8.55 1lr5A1 HIS 57 HA 0.27 0.13 0.88 -0.75 4.63 5.15 1lr5A1 HIS 57 HB2 0.03 0.06 0.02 -0.04 3.26 3.33 1lr5A1 HIS 57 HB3 0.02 -0.04 -0.43 -0.04 3.20 2.71 1lr5A1 HIS 57 HD2 0.06 -0.02 -0.31 -0.04 6.97 6.66 1lr5A1 HIS 57 HE1 0.11 -0.13 -0.10 -0.04 7.75 7.58 1lr5A1 ARG 58 H 0.27 0.51 0.33 -0.55 8.46 9.02 1lr5A1 ARG 58 HA -0.11 0.33 0.83 -0.75 4.34 4.64 1lr5A1 ARG 58 HB2 0.05 -0.05 -0.14 -0.04 1.90 1.72 1lr5A1 ARG 58 HB3 0.16 0.04 -0.33 -0.04 1.80 1.63 1lr5A1 ARG 58 HG2 0.25 -0.03 -0.08 -0.04 1.67 1.77 1lr5A1 ARG 58 HG3 0.17 -0.10 -0.30 -0.04 1.67 1.40 1lr5A1 ARG 58 HD2 -0.03 0.10 -0.06 -0.04 3.22 3.19 1lr5A1 ARG 58 HD3 0.10 0.02 -0.09 -0.04 3.22 3.20 1lr5A1 HIS 59 H -0.13 0.29 0.15 -0.55 8.41 8.18 1lr5A1 HIS 59 HA 0.26 0.22 0.53 -0.75 4.63 4.88 1lr5A1 HIS 59 HB2 0.17 -0.03 -0.10 -0.04 3.26 3.26 1lr5A1 HIS 59 HB3 0.21 0.08 0.03 -0.04 3.20 3.48 1lr5A1 HIS 59 HD2 0.41 -0.01 -0.25 -0.04 6.97 7.07 1lr5A1 HIS 59 HE1 0.20 0.02 -0.09 -0.04 7.75 7.84 1lr5A1 SER 60 H 0.23 0.26 0.11 -0.55 8.46 8.52 1lr5A1 SER 60 HA 0.11 0.05 0.64 -0.75 4.49 4.53 1lr5A1 SER 60 HB2 0.09 0.02 0.11 -0.04 3.95 4.13 1lr5A1 SER 60 HB3 0.09 0.04 0.23 -0.04 3.93 4.25 1lr5A1 CYS 61 H 0.19 0.58 0.18 -0.55 8.50 8.91 1lr5A1 CYS 61 HA 0.03 0.05 0.47 -0.75 4.58 4.37 1lr5A1 CYS 61 HB2 -0.04 -0.04 0.08 -0.04 2.97 2.92 1lr5A1 CYS 61 HB3 0.02 0.18 -0.22 -0.04 2.97 2.90 1lr5A1 GLU 62 H -0.03 0.07 0.19 -0.55 8.60 8.28 1lr5A1 GLU 62 HA 0.02 0.23 0.76 -0.75 4.29 4.54 1lr5A1 GLU 62 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 1lr5A1 GLU 62 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 1lr5A1 GLU 62 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1lr5A1 GLU 62 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1lr5A1 GLU 63 H 0.00 0.27 0.22 -0.55 8.60 8.55 1lr5A1 GLU 63 HA -0.20 0.38 1.03 -0.75 4.29 4.75 1lr5A1 GLU 63 HB2 -0.07 0.05 -0.22 -0.04 2.09 1.80 1lr5A1 GLU 63 HB3 0.17 -0.03 0.08 -0.04 1.99 2.17 1lr5A1 GLU 63 HG2 -0.31 -0.02 -0.31 -0.04 2.34 1.66 1lr5A1 GLU 63 HG3 -0.34 0.02 -0.10 -0.04 2.34 1.88 1lr5A1 VAL 64 H -0.26 0.67 0.38 -0.55 8.24 8.47 1lr5A1 VAL 64 HA -0.05 0.25 1.17 -0.75 4.13 4.75 1lr5A1 VAL 64 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 1lr5A1 VAL 64 HG13 -0.11 0.00 -0.21 -0.04 0.97 0.62 1lr5A1 VAL 64 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 1lr5A1 PHE 65 H -0.12 0.70 0.41 -0.55 8.34 8.78 1lr5A1 PHE 65 HA -0.29 0.29 1.12 -0.75 4.62 4.98 1lr5A1 PHE 65 HB2 -1.82 -0.00 0.15 -0.04 3.15 1.43 1lr5A1 PHE 65 HB3 -0.90 -0.00 -0.09 -0.04 3.06 2.03 1lr5A1 PHE 65 HD2 -0.15 0.05 -0.13 -0.04 7.28 7.01 1lr5A1 PHE 65 HE2 0.24 0.01 -0.16 -0.04 7.38 7.43 1lr5A1 PHE 65 HZ 0.43 0.01 -0.15 -0.04 7.32 7.57 1lr5A1 THR 66 H -0.13 0.73 0.38 -0.55 8.28 8.71 1lr5A1 THR 66 HA -0.15 0.26 1.02 -0.75 4.39 4.77 1lr5A1 THR 66 HB -0.07 0.05 0.06 -0.04 4.32 4.32 1lr5A1 THR 66 HG23 -0.10 0.00 -0.16 -0.04 1.22 0.92 1lr5A1 VAL 67 H -0.07 0.73 0.26 -0.55 8.24 8.62 1lr5A1 VAL 67 HA 0.02 0.13 0.81 -0.75 4.13 4.34 1lr5A1 VAL 67 HB 0.05 -0.14 0.23 -0.04 2.12 2.22 1lr5A1 VAL 67 HG13 0.18 -0.02 -0.38 -0.04 0.97 0.70 1lr5A1 VAL 67 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 1lr5A1 LEU 68 H 0.04 0.63 0.46 -0.55 8.37 8.95 1lr5A1 LEU 68 HA 0.02 0.09 0.55 -0.75 4.35 4.25 1lr5A1 LEU 68 HB2 0.03 -0.00 0.02 -0.04 1.64 1.65 1lr5A1 LEU 68 HB3 0.02 -0.03 0.00 -0.04 1.64 1.59 1lr5A1 LEU 68 HG 0.00 0.03 0.00 -0.04 1.64 1.62 1lr5A1 LEU 68 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1lr5A1 LEU 68 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1lr5A1 LYS 69 H 0.07 0.42 0.31 -0.55 8.42 8.66 1lr5A1 LYS 69 HA 0.07 0.16 0.79 -0.75 4.32 4.58 1lr5A1 LYS 69 HB2 0.06 -0.11 -0.03 -0.04 1.87 1.75 1lr5A1 LYS 69 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 1lr5A1 LYS 69 HG2 0.04 0.15 -0.06 -0.04 1.46 1.55 1lr5A1 LYS 69 HG3 0.04 -0.08 -0.27 -0.04 1.46 1.11 1lr5A1 LYS 69 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.57 1lr5A1 LYS 69 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1lr5A1 LYS 69 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1lr5A1 LYS 69 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 1lr5A1 GLY 70 H 0.08 0.08 0.16 -0.55 8.43 8.21 1lr5A1 GLY 70 HA2 0.08 -0.01 0.30 -0.51 4.01 3.88 1lr5A1 GLY 70 HA3 0.09 0.27 0.62 -0.51 4.01 4.48 1lr5A1 LYS 71 H 0.07 0.32 0.20 -0.55 8.42 8.45 1lr5A1 LYS 71 HA 0.19 0.16 0.74 -0.75 4.32 4.67 1lr5A1 LYS 71 HB2 -0.06 -0.06 -0.11 -0.04 1.87 1.60 1lr5A1 LYS 71 HB3 0.00 0.25 0.29 -0.04 1.79 2.30 1lr5A1 LYS 71 HG2 0.11 0.01 0.01 -0.04 1.46 1.55 1lr5A1 LYS 71 HG3 0.08 -0.14 -0.50 -0.04 1.46 0.86 1lr5A1 LYS 71 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.54 1lr5A1 LYS 71 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.65 1lr5A1 LYS 71 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1lr5A1 LYS 71 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 1lr5A1 GLY 72 H -0.50 0.63 0.31 -0.55 8.43 8.32 1lr5A1 GLY 72 HA2 -0.50 -0.16 0.61 -0.51 4.01 3.46 1lr5A1 GLY 72 HA3 -0.54 0.14 0.32 -0.51 4.01 3.43 1lr5A1 THR 73 H -0.47 0.62 0.32 -0.55 8.28 8.21 1lr5A1 THR 73 HA -0.45 0.20 0.81 -0.75 4.39 4.20 1lr5A1 THR 73 HB 0.02 0.00 0.09 -0.04 4.32 4.38 1lr5A1 THR 73 HG23 0.09 0.02 -0.25 -0.04 1.22 1.04 1lr5A1 LEU 74 H -0.05 0.69 0.20 -0.55 8.37 8.67 1lr5A1 LEU 74 HA 0.18 0.15 0.92 -0.75 4.35 4.85 1lr5A1 LEU 74 HB2 -0.28 -0.06 0.03 -0.04 1.64 1.29 1lr5A1 LEU 74 HB3 -0.11 0.07 0.18 -0.04 1.64 1.74 1lr5A1 LEU 74 HG -0.01 0.03 -0.32 -0.04 1.64 1.30 1lr5A1 LEU 74 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1lr5A1 LEU 74 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1lr5A1 LEU 75 H 0.23 0.68 0.32 -0.55 8.37 9.05 1lr5A1 LEU 75 HA -0.01 0.39 0.98 -0.75 4.35 4.96 1lr5A1 LEU 75 HB2 0.43 -0.07 0.14 -0.04 1.64 2.09 1lr5A1 LEU 75 HB3 -0.22 0.02 -0.01 -0.04 1.64 1.39 1lr5A1 LEU 75 HG 0.31 0.02 -0.19 -0.04 1.64 1.74 1lr5A1 LEU 75 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1lr5A1 LEU 75 HD23 0.07 0.02 -0.18 -0.04 0.89 0.77 1lr5A1 MET 76 H -0.08 0.53 0.30 -0.55 8.47 8.66 1lr5A1 MET 76 HA 0.16 0.23 1.08 -0.75 4.52 5.24 1lr5A1 MET 76 HB2 -0.02 -0.10 0.14 -0.04 2.15 2.13 1lr5A1 MET 76 HB3 0.03 0.10 0.05 -0.04 2.03 2.16 1lr5A1 MET 76 HG2 0.02 -0.05 -0.36 -0.04 2.63 2.19 1lr5A1 MET 76 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 1lr5A1 MET 76 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1lr5A1 GLY 77 H 0.21 0.83 0.25 -0.55 8.43 9.18 1lr5A1 GLY 77 HA2 -0.03 0.18 0.89 -0.51 4.01 4.55 1lr5A1 GLY 77 HA3 0.22 -0.01 0.26 -0.51 4.01 3.97 1lr5A1 SER 78 H 0.03 0.85 0.40 -0.55 8.46 9.19 1lr5A1 SER 78 HA 0.00 0.02 0.62 -0.75 4.49 4.38 1lr5A1 SER 78 HB2 -0.05 0.03 0.12 -0.04 3.95 4.01 1lr5A1 SER 78 HB3 -0.08 0.25 0.20 -0.04 3.93 4.26 1lr5A1 SER 79 H -0.01 0.08 0.25 -0.55 8.46 8.23 1lr5A1 SER 79 HA -0.15 0.26 0.76 -0.75 4.49 4.61 1lr5A1 SER 79 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 1lr5A1 SER 79 HB3 -0.07 0.06 -0.00 -0.04 3.93 3.88 1lr5A1 SER 80 H -0.01 -0.08 0.04 -0.55 8.46 7.87 1lr5A1 SER 80 HA -0.00 0.18 0.58 -0.75 4.49 4.49 1lr5A1 SER 80 HB2 -0.01 0.01 0.05 -0.04 3.95 3.95 1lr5A1 SER 80 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1lr5A1 LEU 81 H -0.03 -0.02 -0.10 -0.55 8.37 7.66 1lr5A1 LEU 81 HA -0.05 0.06 0.55 -0.75 4.35 4.16 1lr5A1 LEU 81 HB2 -0.34 0.34 0.03 -0.04 1.64 1.64 1lr5A1 LEU 81 HB3 -0.58 -0.16 0.11 -0.04 1.64 0.97 1lr5A1 LEU 81 HG -0.13 -0.07 0.03 -0.04 1.64 1.43 1lr5A1 LEU 81 HD13 -0.29 0.02 -0.02 -0.04 0.93 0.59 1lr5A1 LEU 81 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.79 1lr5A1 LYS 82 H 0.00 0.08 0.12 -0.55 8.42 8.07 1lr5A1 LYS 82 HA 0.17 0.22 0.50 -0.75 4.32 4.45 1lr5A1 LYS 82 HB2 0.20 -0.01 0.06 -0.04 1.87 2.07 1lr5A1 LYS 82 HB3 0.11 -0.06 0.14 -0.04 1.79 1.94 1lr5A1 LYS 82 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 1lr5A1 LYS 82 HG3 0.08 -0.01 0.04 -0.04 1.46 1.52 1lr5A1 LYS 82 HD2 0.08 -0.04 0.03 -0.04 1.69 1.72 1lr5A1 LYS 82 HD3 0.10 0.12 -0.06 -0.04 1.68 1.80 1lr5A1 LYS 82 HE2 0.05 0.06 -0.02 -0.04 2.99 3.03 1lr5A1 LYS 82 HE3 0.05 -0.04 0.00 -0.04 2.99 2.96 1lr5A1 TYR 83 H -0.43 0.14 -0.29 -0.55 8.29 7.16 1lr5A1 TYR 83 HA -0.55 0.15 0.53 -0.75 4.56 3.94 1lr5A1 TYR 83 HB2 -0.06 0.13 -0.31 -0.04 3.06 2.78 1lr5A1 TYR 83 HB3 -0.08 -0.02 -0.32 -0.04 2.98 2.51 1lr5A1 TYR 83 HD2 0.00 -0.02 -0.13 -0.04 7.15 6.96 1lr5A1 TYR 83 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 1lr5A1 PRO 84 HA 0.11 0.19 0.42 -0.51 4.44 4.65 1lr5A1 PRO 84 HB2 0.39 0.04 0.05 -0.04 2.28 2.71 1lr5A1 PRO 84 HB3 0.20 -0.04 0.01 -0.04 2.02 2.15 1lr5A1 PRO 84 HG2 -0.58 -0.03 0.00 -0.04 2.03 1.38 1lr5A1 PRO 84 HG3 -0.42 0.04 -0.01 -0.04 2.03 1.60 1lr5A1 PRO 84 HD2 0.08 0.21 0.07 -0.04 3.68 4.01 1lr5A1 PRO 84 HD3 -0.17 0.15 0.13 -0.04 3.65 3.72 1lr5A1 GLY 85 H 0.33 0.54 -0.03 -0.55 8.43 8.73 1lr5A1 GLY 85 HA2 0.36 -0.07 0.19 -0.51 4.01 3.99 1lr5A1 GLY 85 HA3 -0.01 0.11 0.23 -0.51 4.01 3.83 1lr5A1 GLN 86 H 0.05 0.04 0.09 -0.55 8.47 8.10 1lr5A1 GLN 86 HA -0.20 -0.01 0.30 -0.75 4.36 3.70 1lr5A1 GLN 86 HB2 -0.03 -0.09 0.14 -0.04 2.15 2.13 1lr5A1 GLN 86 HB3 -0.10 0.03 -0.01 -0.04 2.02 1.90 1lr5A1 GLN 86 HG2 -0.06 -0.06 0.01 -0.04 2.40 2.26 1lr5A1 GLN 86 HG3 -0.12 0.09 -0.05 -0.04 2.39 2.26 1lr5A1 GLN 86 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1lr5A1 GLN 86 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.57 1lr5A1 PRO 87 HA -0.40 0.24 0.37 -0.51 4.44 4.14 1lr5A1 PRO 87 HB2 -0.70 0.06 -0.09 -0.04 2.28 1.51 1lr5A1 PRO 87 HB3 -2.00 0.01 -0.18 -0.04 2.02 -0.19 1lr5A1 PRO 87 HG2 -0.68 0.00 -0.02 -0.04 2.03 1.28 1lr5A1 PRO 87 HG3 -2.05 -0.02 -0.03 -0.04 2.03 -0.11 1lr5A1 PRO 87 HD2 -0.59 0.02 0.17 -0.04 3.68 3.23 1lr5A1 PRO 87 HD3 -1.35 0.08 0.15 -0.04 3.65 2.49 1lr5A1 GLN 88 H -0.18 0.58 0.37 -0.55 8.47 8.70 1lr5A1 GLN 88 HA -0.10 0.05 0.67 -0.75 4.36 4.22 1lr5A1 GLN 88 HB2 -0.07 -0.02 0.19 -0.04 2.15 2.22 1lr5A1 GLN 88 HB3 -0.05 -0.00 0.02 -0.04 2.02 1.94 1lr5A1 GLN 88 HG2 -0.06 -0.03 0.07 -0.04 2.40 2.34 1lr5A1 GLN 88 HG3 -0.07 0.08 0.10 -0.04 2.39 2.46 1lr5A1 GLN 88 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1lr5A1 GLN 88 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.63 1lr5A1 GLU 89 H -0.06 0.18 0.15 -0.55 8.60 8.33 1lr5A1 GLU 89 HA -0.01 0.25 0.94 -0.75 4.29 4.71 1lr5A1 GLU 89 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 1lr5A1 GLU 89 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.97 1lr5A1 GLU 89 HG2 -0.06 0.07 -0.31 -0.04 2.34 2.00 1lr5A1 GLU 89 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.21 1lr5A1 ILE 90 H -0.02 0.75 0.24 -0.55 8.25 8.67 1lr5A1 ILE 90 HA -0.03 0.21 1.05 -0.75 4.18 4.66 1lr5A1 ILE 90 HB -0.06 -0.05 0.18 -0.04 1.89 1.92 1lr5A1 ILE 90 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.36 1lr5A1 ILE 90 HG13 -0.03 0.02 -0.38 -0.04 1.21 0.78 1lr5A1 ILE 90 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.90 1lr5A1 ILE 90 HD13 -0.03 0.04 -0.15 -0.04 0.88 0.70 1lr5A1 PRO 91 HA -0.24 0.14 0.67 -0.51 4.44 4.50 1lr5A1 PRO 91 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 1lr5A1 PRO 91 HB3 -0.09 0.01 0.14 -0.04 2.02 2.04 1lr5A1 PRO 91 HG2 0.02 0.01 0.10 -0.04 2.03 2.13 1lr5A1 PRO 91 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1lr5A1 PRO 91 HD2 -0.01 0.10 0.29 -0.04 3.68 4.01 1lr5A1 PRO 91 HD3 -0.04 0.20 0.08 -0.04 3.65 3.86 1lr5A1 PHE 92 H -0.53 0.65 0.41 -0.55 8.34 8.31 1lr5A1 PHE 92 HA -0.11 0.18 0.57 -0.75 4.62 4.51 1lr5A1 PHE 92 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.08 1lr5A1 PHE 92 HB3 -0.28 0.11 -0.03 -0.04 3.06 2.82 1lr5A1 PHE 92 HD2 -0.28 0.09 -0.33 -0.04 7.28 6.72 1lr5A1 PHE 92 HE2 -0.07 0.04 -0.47 -0.04 7.38 6.84 1lr5A1 PHE 92 HZ 0.07 0.02 -0.28 -0.04 7.32 7.08 1lr5A1 PHE 93 H -0.24 0.22 0.11 -0.55 8.34 7.88 1lr5A1 PHE 93 HA 0.13 0.07 0.77 -0.75 4.62 4.84 1lr5A1 PHE 93 HB2 0.04 -0.06 0.14 -0.04 3.15 3.23 1lr5A1 PHE 93 HB3 0.01 0.06 -0.12 -0.04 3.06 2.96 1lr5A1 PHE 93 HD2 0.03 0.07 -0.25 -0.04 7.28 7.10 1lr5A1 PHE 93 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 1lr5A1 PHE 93 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 1lr5A1 GLN 94 H 0.29 0.04 0.13 -0.55 8.47 8.37 1lr5A1 GLN 94 HA 0.13 0.04 0.27 -0.75 4.36 4.05 1lr5A1 GLN 94 HB2 0.13 -0.05 0.14 -0.04 2.15 2.32 1lr5A1 GLN 94 HB3 0.14 -0.03 0.10 -0.04 2.02 2.19 1lr5A1 GLN 94 HG2 0.08 0.10 -0.04 -0.04 2.40 2.50 1lr5A1 GLN 94 HG3 0.08 -0.09 -0.28 -0.04 2.39 2.07 1lr5A1 GLN 94 HE21 0.04 -0.11 0.12 -0.04 6.97 6.98 1lr5A1 GLN 94 HE22 0.05 0.85 0.32 -0.04 7.69 8.87 1lr5A1 ASN 95 H 0.05 0.60 0.30 -0.55 8.53 8.94 1lr5A1 ASN 95 HA 0.01 0.06 0.39 -0.75 4.76 4.47 1lr5A1 ASN 95 HB2 0.07 -0.08 -0.33 -0.04 2.88 2.50 1lr5A1 ASN 95 HB3 0.07 0.05 0.18 -0.04 2.79 3.05 1lr5A1 ASN 95 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1lr5A1 ASN 95 HD22 0.04 -0.01 0.02 -0.04 7.74 7.76 1lr5A1 THR 96 H -0.03 0.19 0.05 -0.55 8.28 7.94 1lr5A1 THR 96 HA -0.11 0.24 1.05 -0.75 4.39 4.81 1lr5A1 THR 96 HB -0.13 0.04 0.14 -0.04 4.32 4.33 1lr5A1 THR 96 HG23 -0.91 0.03 -0.11 -0.04 1.22 0.19 1lr5A1 THR 97 H -0.01 0.28 0.25 -0.55 8.28 8.26 1lr5A1 THR 97 HA -0.17 0.30 0.94 -0.75 4.39 4.71 1lr5A1 THR 97 HB -0.06 -0.02 -0.07 -0.04 4.32 4.13 1lr5A1 THR 97 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 1lr5A1 PHE 98 H -0.32 0.50 0.34 -0.55 8.34 8.31 1lr5A1 PHE 98 HA -0.02 0.12 0.61 -0.75 4.62 4.58 1lr5A1 PHE 98 HB2 -0.04 0.07 -0.01 -0.04 3.15 3.13 1lr5A1 PHE 98 HB3 -0.06 0.11 0.08 -0.04 3.06 3.15 1lr5A1 PHE 98 HD2 -0.19 0.04 -0.33 -0.04 7.28 6.75 1lr5A1 PHE 98 HE2 -1.23 -0.01 -0.19 -0.04 7.38 5.91 1lr5A1 PHE 98 HZ -1.39 -0.01 -0.20 -0.04 7.32 5.67 1lr5A1 SER 99 H 0.12 0.22 0.19 -0.55 8.46 8.45 1lr5A1 SER 99 HA 0.07 0.29 1.01 -0.75 4.49 5.11 1lr5A1 SER 99 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.89 1lr5A1 SER 99 HB3 0.04 -0.01 0.13 -0.04 3.93 4.05 1lr5A1 ILE 100 H 0.09 0.64 0.35 -0.55 8.25 8.78 1lr5A1 ILE 100 HA 0.01 0.16 0.72 -0.75 4.18 4.32 1lr5A1 ILE 100 HB 0.03 -0.07 0.17 -0.04 1.89 1.98 1lr5A1 ILE 100 HG12 0.30 0.02 -0.04 -0.04 1.49 1.73 1lr5A1 ILE 100 HG13 0.03 -0.02 -0.08 -0.04 1.21 1.11 1lr5A1 ILE 100 HG23 -0.63 0.05 -0.08 -0.04 0.93 0.23 1lr5A1 ILE 100 HD13 0.11 0.00 -0.20 -0.04 0.88 0.75 1lr5A1 PRO 101 HA 0.01 -0.06 0.43 -0.51 4.44 4.32 1lr5A1 PRO 101 HB2 0.00 0.07 0.02 -0.04 2.28 2.34 1lr5A1 PRO 101 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1lr5A1 PRO 101 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1lr5A1 PRO 101 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 1lr5A1 PRO 101 HD2 -0.02 0.10 0.23 -0.04 3.68 3.95 1lr5A1 PRO 101 HD3 0.02 0.31 0.34 -0.04 3.65 4.27 1lr5A1 VAL 102 H 0.02 0.01 0.19 -0.55 8.24 7.91 1lr5A1 VAL 102 HA 0.08 0.24 0.45 -0.75 4.13 4.15 1lr5A1 VAL 102 HB 0.02 -0.03 0.12 -0.04 2.12 2.18 1lr5A1 VAL 102 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1lr5A1 VAL 102 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1lr5A1 ASN 103 H 0.11 0.43 0.37 -0.55 8.53 8.90 1lr5A1 ASN 103 HA 0.04 -0.09 0.27 -0.75 4.76 4.22 1lr5A1 ASN 103 HB2 0.00 -0.06 -0.67 -0.04 2.88 2.11 1lr5A1 ASN 103 HB3 -0.04 0.05 0.06 -0.04 2.79 2.82 1lr5A1 ASN 103 HD21 -0.10 -0.02 -0.05 -0.04 7.03 6.82 1lr5A1 ASN 103 HD22 -0.08 0.04 -0.03 -0.04 7.74 7.62 1lr5A1 ASP 104 H 0.01 0.53 -0.30 -0.55 8.40 8.09 1lr5A1 ASP 104 HA -0.01 0.07 0.41 -0.75 4.63 4.36 1lr5A1 ASP 104 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 1lr5A1 ASP 104 HB3 0.04 0.07 -0.08 -0.04 2.70 2.69 1lr5A1 PRO 105 HA -0.01 0.28 0.53 -0.51 4.44 4.73 1lr5A1 PRO 105 HB2 -0.18 -0.05 -0.10 -0.04 2.28 1.91 1lr5A1 PRO 105 HB3 -0.35 0.03 -0.05 -0.04 2.02 1.61 1lr5A1 PRO 105 HG2 0.13 -0.18 -0.14 -0.04 2.03 1.80 1lr5A1 PRO 105 HG3 0.22 0.15 -0.09 -0.04 2.03 2.26 1lr5A1 PRO 105 HD2 0.05 0.09 -0.10 -0.04 3.68 3.69 1lr5A1 PRO 105 HD3 -0.02 0.21 0.03 -0.04 3.65 3.83 1lr5A1 HIS 106 H -0.30 0.58 0.42 -0.55 8.41 8.57 1lr5A1 HIS 106 HA 0.29 0.19 0.73 -0.75 4.63 5.09 1lr5A1 HIS 106 HB2 0.11 -0.01 0.13 -0.04 3.26 3.46 1lr5A1 HIS 106 HB3 0.06 0.03 -0.25 -0.04 3.20 3.00 1lr5A1 HIS 106 HD2 0.22 -0.08 -0.21 -0.04 6.97 6.86 1lr5A1 HIS 106 HE1 -0.63 -0.12 -0.08 -0.04 7.75 6.87 1lr5A1 GLN 107 H 0.37 0.55 0.35 -0.55 8.47 9.20 1lr5A1 GLN 107 HA 0.18 0.23 0.60 -0.75 4.36 4.61 1lr5A1 GLN 107 HB2 0.11 -0.01 -0.17 -0.04 2.15 2.03 1lr5A1 GLN 107 HB3 0.51 -0.08 -0.00 -0.04 2.02 2.40 1lr5A1 GLN 107 HG2 0.28 -0.08 -0.35 -0.04 2.40 2.21 1lr5A1 GLN 107 HG3 0.19 0.33 -0.13 -0.04 2.39 2.73 1lr5A1 GLN 107 HE21 0.01 -0.10 -0.08 -0.04 6.97 6.76 1lr5A1 GLN 107 HE22 0.05 0.36 -0.03 -0.04 7.69 8.03 1lr5A1 VAL 108 H 0.33 0.19 0.15 -0.55 8.24 8.35 1lr5A1 VAL 108 HA 0.32 0.21 1.02 -0.75 4.13 4.93 1lr5A1 VAL 108 HB 0.34 -0.04 0.10 -0.04 2.12 2.48 1lr5A1 VAL 108 HG13 0.35 -0.00 -0.23 -0.04 0.97 1.04 1lr5A1 VAL 108 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 1lr5A1 TRP 109 H 0.39 0.62 0.29 -0.55 7.97 8.72 1lr5A1 TRP 109 HA 0.14 0.28 1.10 -0.75 4.62 5.38 1lr5A1 TRP 109 HB2 0.12 0.01 -0.21 -0.04 3.23 3.12 1lr5A1 TRP 109 HB3 0.06 0.04 0.11 -0.04 3.23 3.40 1lr5A1 TRP 109 HD1 0.07 0.29 -0.49 -0.04 7.22 7.05 1lr5A1 TRP 109 HE1 0.04 0.11 -0.19 -0.04 10.20 10.12 1lr5A1 TRP 109 HE3 0.01 0.00 -0.10 -0.04 7.59 7.46 1lr5A1 TRP 109 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.40 1lr5A1 TRP 109 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.98 1lr5A1 TRP 109 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.10 1lr5A1 ASN 110 H 0.31 0.84 0.22 -0.55 8.53 9.35 1lr5A1 ASN 110 HA -0.08 0.05 0.75 -0.75 4.76 4.72 1lr5A1 ASN 110 HB2 0.12 -0.01 0.06 -0.04 2.88 3.02 1lr5A1 ASN 110 HB3 0.11 0.12 0.18 -0.04 2.79 3.16 1lr5A1 ASN 110 HD21 0.04 0.32 0.11 -0.04 7.03 7.46 1lr5A1 ASN 110 HD22 0.07 0.28 -0.10 -0.04 7.74 7.95 1lr5A1 SER 111 H -0.73 0.16 0.25 -0.55 8.46 7.59 1lr5A1 SER 111 HA -1.02 0.16 0.34 -0.75 4.49 3.22 1lr5A1 SER 111 HB2 -1.05 -0.00 0.04 -0.04 3.95 2.90 1lr5A1 SER 111 HB3 -3.21 0.04 -0.02 -0.04 3.93 0.70 1lr5A1 ASP 112 H -0.24 0.10 -0.35 -0.55 8.40 7.36 1lr5A1 ASP 112 HA -0.11 0.08 0.71 -0.75 4.63 4.56 1lr5A1 ASP 112 HB2 -0.08 0.03 0.04 -0.04 2.71 2.65 1lr5A1 ASP 112 HB3 -0.02 0.17 0.08 -0.04 2.70 2.89 1lr5A1 GLU 113 H 0.01 0.10 0.19 -0.55 8.60 8.35 1lr5A1 GLU 113 HA 0.04 0.22 0.71 -0.75 4.29 4.51 1lr5A1 GLU 113 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 1lr5A1 GLU 113 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 1lr5A1 GLU 113 HG2 0.05 0.07 -0.07 -0.04 2.34 2.35 1lr5A1 GLU 113 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1lr5A1 HIS 114 H 0.11 -0.07 0.03 -0.55 8.41 7.94 1lr5A1 HIS 114 HA 0.01 0.22 0.71 -0.75 4.63 4.82 1lr5A1 HIS 114 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 1lr5A1 HIS 114 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.17 1lr5A1 HIS 114 HD2 0.00 0.03 0.02 -0.04 6.97 6.97 1lr5A1 HIS 114 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1lr5A1 GLU 115 H 0.05 0.10 0.01 -0.55 8.60 8.21 1lr5A1 GLU 115 HA -0.06 0.20 0.78 -0.75 4.29 4.45 1lr5A1 GLU 115 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1lr5A1 GLU 115 HB3 -0.00 0.04 -0.18 -0.04 1.99 1.80 1lr5A1 GLU 115 HG2 0.07 -0.14 0.01 -0.04 2.34 2.24 1lr5A1 GLU 115 HG3 0.05 0.16 -0.16 -0.04 2.34 2.35 1lr5A1 ASP 116 H 0.01 0.09 0.11 -0.55 8.40 8.07 1lr5A1 ASP 116 HA 0.05 0.16 0.45 -0.75 4.63 4.53 1lr5A1 ASP 116 HB2 0.03 -0.05 -0.02 -0.04 2.71 2.63 1lr5A1 ASP 116 HB3 0.05 0.04 -0.18 -0.04 2.70 2.57 1lr5A1 LEU 117 H 0.09 0.62 0.31 -0.55 8.37 8.84 1lr5A1 LEU 117 HA 0.11 0.16 0.86 -0.75 4.35 4.73 1lr5A1 LEU 117 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 1lr5A1 LEU 117 HB3 0.14 0.10 0.23 -0.04 1.64 2.08 1lr5A1 LEU 117 HG 0.21 -0.05 -0.44 -0.04 1.64 1.32 1lr5A1 LEU 117 HD13 0.30 0.04 -0.26 -0.04 0.93 0.97 1lr5A1 LEU 117 HD23 0.33 -0.00 -0.24 -0.04 0.89 0.93 1lr5A1 GLN 118 H 0.10 0.66 0.26 -0.55 8.47 8.95 1lr5A1 GLN 118 HA 0.09 0.36 1.21 -0.75 4.36 5.26 1lr5A1 GLN 118 HB2 0.05 -0.01 -0.11 -0.04 2.15 2.03 1lr5A1 GLN 118 HB3 0.05 -0.10 0.11 -0.04 2.02 2.03 1lr5A1 GLN 118 HG2 0.03 -0.04 -0.20 -0.04 2.40 2.14 1lr5A1 GLN 118 HG3 0.04 0.10 -0.09 -0.04 2.39 2.40 1lr5A1 GLN 118 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.83 1lr5A1 GLN 118 HE22 0.01 0.02 -0.16 -0.04 7.69 7.52 1lr5A1 VAL 119 H 0.09 0.77 0.41 -0.55 8.24 8.96 1lr5A1 VAL 119 HA 0.05 0.18 1.18 -0.75 4.13 4.78 1lr5A1 VAL 119 HB 0.17 0.07 -0.11 -0.04 2.12 2.21 1lr5A1 VAL 119 HG13 0.13 -0.02 -0.29 -0.04 0.97 0.75 1lr5A1 VAL 119 HG23 0.25 0.00 -0.06 -0.04 0.95 1.10 1lr5A1 LEU 120 H -0.03 0.61 0.41 -0.55 8.37 8.81 1lr5A1 LEU 120 HA -0.05 0.22 1.04 -0.75 4.35 4.81 1lr5A1 LEU 120 HB2 -0.05 -0.04 0.14 -0.04 1.64 1.65 1lr5A1 LEU 120 HB3 -0.09 -0.05 0.18 -0.04 1.64 1.64 1lr5A1 LEU 120 HG -0.11 0.07 0.05 -0.04 1.64 1.60 1lr5A1 LEU 120 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1lr5A1 LEU 120 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1lr5A1 VAL 121 H -0.11 0.74 0.42 -0.55 8.24 8.73 1lr5A1 VAL 121 HA -0.44 0.34 1.18 -0.75 4.13 4.46 1lr5A1 VAL 121 HB -0.03 -0.11 0.06 -0.04 2.12 2.00 1lr5A1 VAL 121 HG13 -0.71 0.01 -0.18 -0.04 0.97 0.04 1lr5A1 VAL 121 HG23 -0.09 0.02 -0.25 -0.04 0.95 0.59 1lr5A1 ILE 122 H -0.42 0.64 0.38 -0.55 8.25 8.30 1lr5A1 ILE 122 HA -0.47 0.30 1.24 -0.75 4.18 4.49 1lr5A1 ILE 122 HB -0.24 -0.07 0.15 -0.04 1.89 1.70 1lr5A1 ILE 122 HG12 -0.18 -0.01 -0.08 -0.04 1.49 1.19 1lr5A1 ILE 122 HG13 -0.24 -0.02 -0.49 -0.04 1.21 0.42 1lr5A1 ILE 122 HG23 -0.20 0.00 -0.09 -0.04 0.93 0.60 1lr5A1 ILE 122 HD13 -0.16 0.02 -0.12 -0.04 0.88 0.59 1lr5A1 ILE 123 H -0.55 0.57 0.38 -0.55 8.25 8.11 1lr5A1 ILE 123 HA -0.31 0.38 1.16 -0.75 4.18 4.66 1lr5A1 ILE 123 HB -0.29 0.15 0.04 -0.04 1.89 1.75 1lr5A1 ILE 123 HG12 -0.77 -0.00 0.02 -0.04 1.49 0.69 1lr5A1 ILE 123 HG13 -0.27 -0.01 -0.27 -0.04 1.21 0.62 1lr5A1 ILE 123 HG23 -0.71 -0.03 -0.18 -0.04 0.93 -0.03 1lr5A1 ILE 123 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1lr5A1 SER 124 H -0.13 0.33 0.25 -0.55 8.46 8.36 1lr5A1 SER 124 HA -0.09 0.29 1.02 -0.75 4.49 4.94 1lr5A1 SER 124 HB2 -0.04 0.04 0.24 -0.04 3.95 4.15 1lr5A1 SER 124 HB3 -0.07 -0.02 0.13 -0.04 3.93 3.93 1lr5A1 ARG 125 H -0.04 0.27 0.19 -0.55 8.46 8.33 1lr5A1 ARG 125 HA -0.01 0.13 0.33 -0.75 4.34 4.03 1lr5A1 ARG 125 HB2 -0.00 0.09 0.03 -0.04 1.90 1.97 1lr5A1 ARG 125 HB3 0.00 0.05 0.14 -0.04 1.80 1.94 1lr5A1 ARG 125 HG2 -0.01 0.02 0.07 -0.04 1.67 1.71 1lr5A1 ARG 125 HG3 -0.02 -0.18 -0.07 -0.04 1.67 1.37 1lr5A1 ARG 125 HD2 0.01 0.18 0.08 -0.04 3.22 3.45 1lr5A1 ARG 125 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1lr5A1 PRO 126 HA 0.08 0.03 0.04 -0.51 4.44 4.07 1lr5A1 PRO 126 HB2 0.11 -0.16 -0.10 -0.04 2.28 2.08 1lr5A1 PRO 126 HB3 0.01 -0.01 -0.25 -0.04 2.02 1.73 1lr5A1 PRO 126 HG2 0.04 0.16 -0.39 -0.04 2.03 1.80 1lr5A1 PRO 126 HG3 0.01 0.01 -0.62 -0.04 2.03 1.39 1lr5A1 PRO 126 HD2 -0.00 0.22 -0.46 -0.04 3.68 3.40 1lr5A1 PRO 126 HD3 -0.04 0.10 -0.73 -0.04 3.65 2.94 1lr5A1 PRO 127 HA 0.23 -0.07 0.31 -0.51 4.44 4.40 1lr5A1 PRO 127 HB2 0.36 0.02 0.04 -0.04 2.28 2.66 1lr5A1 PRO 127 HB3 0.27 -0.13 0.10 -0.04 2.02 2.22 1lr5A1 PRO 127 HG2 0.39 0.11 -0.05 -0.04 2.03 2.43 1lr5A1 PRO 127 HG3 0.41 0.02 0.03 -0.04 2.03 2.46 1lr5A1 PRO 127 HD2 0.13 0.20 0.28 -0.04 3.68 4.24 1lr5A1 PRO 127 HD3 0.17 0.05 0.13 -0.04 3.65 3.95 1lr5A1 ALA 128 H 0.41 -0.02 0.07 -0.55 8.40 8.31 1lr5A1 ALA 128 HA 0.16 0.16 0.23 -0.75 4.34 4.14 1lr5A1 ALA 128 HB3 0.41 -0.02 -0.02 -0.04 1.41 1.74 1lr5A1 LYS 129 H 0.13 0.19 -0.01 -0.55 8.42 8.17 1lr5A1 LYS 129 HA 0.03 0.13 0.80 -0.75 4.32 4.53 1lr5A1 LYS 129 HB2 0.06 -0.07 0.21 -0.04 1.87 2.03 1lr5A1 LYS 129 HB3 -0.11 0.00 0.06 -0.04 1.79 1.70 1lr5A1 LYS 129 HG2 -0.06 0.09 -0.01 -0.04 1.46 1.44 1lr5A1 LYS 129 HG3 -0.21 -0.02 -0.02 -0.04 1.46 1.17 1lr5A1 LYS 129 HD2 -1.07 -0.08 -0.14 -0.04 1.69 0.36 1lr5A1 LYS 129 HD3 -0.14 0.09 -0.66 -0.04 1.68 0.93 1lr5A1 LYS 129 HE2 -0.32 -0.07 -0.06 -0.04 2.99 2.49 1lr5A1 LYS 129 HE3 -0.49 -0.10 -0.10 -0.04 2.99 2.27 1lr5A1 ILE 130 H 0.01 0.24 -0.04 -0.55 8.25 7.90 1lr5A1 ILE 130 HA 0.19 0.33 0.95 -0.75 4.18 4.89 1lr5A1 ILE 130 HB -0.30 0.01 0.07 -0.04 1.89 1.62 1lr5A1 ILE 130 HG12 0.23 0.08 -0.19 -0.04 1.49 1.57 1lr5A1 ILE 130 HG13 -0.05 -0.14 -0.33 -0.04 1.21 0.65 1lr5A1 ILE 130 HG23 -0.14 0.02 -0.25 -0.04 0.93 0.52 1lr5A1 ILE 130 HD13 -1.03 -0.01 -0.09 -0.04 0.88 -0.30 1lr5A1 PHE 131 H 0.32 0.66 0.30 -0.55 8.34 9.06 1lr5A1 PHE 131 HA -0.01 0.18 0.38 -0.75 4.62 4.42 1lr5A1 PHE 131 HB2 0.00 -0.04 0.02 -0.04 3.15 3.09 1lr5A1 PHE 131 HB3 -0.14 0.04 -0.29 -0.04 3.06 2.62 1lr5A1 PHE 131 HD2 -0.01 0.10 -0.32 -0.04 7.28 7.01 1lr5A1 PHE 131 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.27 1lr5A1 PHE 131 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.20 1lr5A1 LEU 132 H 0.02 0.79 0.29 -0.55 8.37 8.92 1lr5A1 LEU 132 HA 0.14 0.25 0.99 -0.75 4.35 4.97 1lr5A1 LEU 132 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 1lr5A1 LEU 132 HB3 0.04 0.04 -0.00 -0.04 1.64 1.67 1lr5A1 LEU 132 HG 0.10 0.03 -0.09 -0.04 1.64 1.63 1lr5A1 LEU 132 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1lr5A1 LEU 132 HD23 0.15 0.00 -0.10 -0.04 0.89 0.90 1lr5A1 TYR 133 H 0.20 0.76 0.30 -0.55 8.29 9.00 1lr5A1 TYR 133 HA -0.02 0.12 0.83 -0.75 4.56 4.73 1lr5A1 TYR 133 HB2 -0.23 -0.00 -0.07 -0.04 3.06 2.72 1lr5A1 TYR 133 HB3 -0.16 0.01 -0.07 -0.04 2.98 2.72 1lr5A1 TYR 133 HD2 -0.03 0.07 -0.19 -0.04 7.15 6.96 1lr5A1 TYR 133 HE2 0.06 -0.00 -0.27 -0.04 6.85 6.60 1lr5A1 ASP 134 H 0.02 0.16 0.13 -0.55 8.40 8.16 1lr5A1 ASP 134 HA -0.03 0.16 0.44 -0.75 4.63 4.45 1lr5A1 ASP 134 HB2 -0.02 0.00 0.08 -0.04 2.71 2.74 1lr5A1 ASP 134 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 1lr5A1 ASP 135 H -0.02 0.22 -0.08 -0.55 8.40 7.98 1lr5A1 ASP 135 HA -0.21 0.18 0.36 -0.75 4.63 4.21 1lr5A1 ASP 135 HB2 -0.01 0.22 -0.09 -0.04 2.71 2.79 1lr5A1 ASP 135 HB3 0.01 -0.09 -0.11 -0.04 2.70 2.47 1lr5A1 TRP 136 H -0.03 0.21 0.06 -0.55 7.97 7.66 1lr5A1 TRP 136 HA -0.05 0.15 0.31 -0.75 4.62 4.27 1lr5A1 TRP 136 HB2 0.01 -0.07 -0.13 -0.04 3.23 3.00 1lr5A1 TRP 136 HB3 0.00 0.30 -0.21 -0.04 3.23 3.29 1lr5A1 TRP 136 HD1 -0.03 -0.04 0.01 -0.04 7.22 7.13 1lr5A1 TRP 136 HE1 -0.06 0.03 -0.06 -0.04 10.20 10.06 1lr5A1 TRP 136 HE3 -0.09 0.02 -0.15 -0.04 7.59 7.33 1lr5A1 TRP 136 HZ2 -0.01 0.00 -0.14 -0.04 7.44 7.26 1lr5A1 TRP 136 HZ3 -0.08 0.05 -0.40 -0.04 7.13 6.66 1lr5A1 TRP 136 HH2 -0.00 0.04 -0.32 -0.04 7.19 6.87 1lr5A1 SER 137 H 0.14 0.02 -0.40 -0.55 8.46 7.67 1lr5A1 SER 137 HA 0.13 0.08 0.59 -0.75 4.49 4.54 1lr5A1 SER 137 HB2 -0.08 0.03 0.02 -0.04 3.95 3.88 1lr5A1 SER 137 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 1lr5A1 MET 138 H 0.09 0.37 -0.33 -0.55 8.47 8.05 1lr5A1 MET 138 HA 0.04 0.10 0.52 -0.75 4.52 4.42 1lr5A1 MET 138 HB2 0.06 -0.15 0.09 -0.04 2.15 2.11 1lr5A1 MET 138 HB3 0.25 0.05 0.10 -0.04 2.03 2.39 1lr5A1 MET 138 HG2 0.04 0.24 -0.33 -0.04 2.63 2.54 1lr5A1 MET 138 HG3 0.02 0.00 -0.02 -0.04 2.56 2.53 1lr5A1 MET 138 HE3 -0.02 0.06 -0.06 -0.04 2.10 2.04 1lr5A1 PRO 139 HA 0.04 0.21 0.42 -0.51 4.44 4.60 1lr5A1 PRO 139 HB2 0.03 -0.15 0.02 -0.04 2.28 2.13 1lr5A1 PRO 139 HB3 0.04 0.07 0.10 -0.04 2.02 2.19 1lr5A1 PRO 139 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1lr5A1 PRO 139 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1lr5A1 PRO 139 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 1lr5A1 PRO 139 HD3 -0.00 0.22 0.30 -0.04 3.65 4.12 1lr5A1 HIS 140 H -0.18 0.65 0.31 -0.55 8.41 8.65 1lr5A1 HIS 140 HA 0.20 0.05 0.21 -0.75 4.63 4.34 1lr5A1 HIS 140 HB2 0.05 -0.03 0.08 -0.04 3.26 3.32 1lr5A1 HIS 140 HB3 0.03 -0.00 -0.00 -0.04 3.20 3.18 1lr5A1 HIS 140 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.88 1lr5A1 HIS 140 HE1 -0.01 0.06 -0.16 -0.04 7.75 7.60 1lr5A1 THR 141 H 0.08 0.08 -0.19 -0.55 8.28 7.71 1lr5A1 THR 141 HA -0.00 0.10 0.39 -0.75 4.39 4.12 1lr5A1 THR 141 HB 0.02 0.02 0.06 -0.04 4.32 4.37 1lr5A1 THR 141 HG23 0.03 -0.00 0.04 -0.04 1.22 1.25 1lr5A1 ALA 142 H 0.00 0.42 -0.36 -0.55 8.40 7.92 1lr5A1 ALA 142 HA -0.00 0.11 0.66 -0.75 4.34 4.36 1lr5A1 ALA 142 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1lr5A1 ALA 143 H -0.13 0.27 -0.18 -0.55 8.40 7.81 1lr5A1 ALA 143 HA -0.22 0.02 0.35 -0.75 4.34 3.73 1lr5A1 ALA 143 HB3 -0.69 -0.00 -0.15 -0.04 1.41 0.52 1lr5A1 VAL 144 H -0.05 0.51 0.34 -0.55 8.24 8.49 1lr5A1 VAL 144 HA 0.06 0.22 0.99 -0.75 4.13 4.65 1lr5A1 VAL 144 HB -0.04 -0.08 0.11 -0.04 2.12 2.08 1lr5A1 VAL 144 HG13 -0.05 0.04 -0.09 -0.04 0.97 0.83 1lr5A1 VAL 144 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 1lr5A1 LEU 145 H -0.11 0.17 0.16 -0.55 8.37 8.05 1lr5A1 LEU 145 HA -0.75 0.15 0.38 -0.75 4.35 3.38 1lr5A1 LEU 145 HB2 -1.28 0.02 -0.00 -0.04 1.64 0.34 1lr5A1 LEU 145 HB3 -0.28 -0.00 0.12 -0.04 1.64 1.43 1lr5A1 LEU 145 HG -0.19 -0.05 -0.38 -0.04 1.64 0.98 1lr5A1 LEU 145 HD13 -0.53 0.03 -0.23 -0.04 0.93 0.16 1lr5A1 LEU 145 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 1lr5A1 LYS 146 H -0.14 0.69 0.20 -0.55 8.42 8.62 1lr5A1 LYS 146 HA -0.12 0.14 0.75 -0.75 4.32 4.33 1lr5A1 LYS 146 HB2 -0.08 0.05 -0.04 -0.04 1.87 1.76 1lr5A1 LYS 146 HB3 0.09 0.01 0.20 -0.04 1.79 2.05 1lr5A1 LYS 146 HG2 -0.31 -0.05 0.03 -0.04 1.46 1.08 1lr5A1 LYS 146 HG3 -0.34 -0.08 0.01 -0.04 1.46 1.00 1lr5A1 LYS 146 HD2 -0.24 0.09 -0.06 -0.04 1.69 1.44 1lr5A1 LYS 146 HD3 -0.19 0.01 -0.00 -0.04 1.68 1.46 1lr5A1 LYS 146 HE2 -0.30 -0.02 -0.01 -0.04 2.99 2.62 1lr5A1 LYS 146 HE3 -0.50 -0.11 -0.02 -0.04 2.99 2.32 1lr5A1 PHE 147 H -0.08 0.32 -0.09 -0.55 8.34 7.94 1lr5A1 PHE 147 HA -0.19 -0.07 0.60 -0.75 4.62 4.21 1lr5A1 PHE 147 HB2 -0.15 -0.03 -0.10 -0.04 3.15 2.82 1lr5A1 PHE 147 HB3 -0.18 0.02 -0.01 -0.04 3.06 2.85 1lr5A1 PHE 147 HD2 -0.12 0.08 -0.03 -0.04 7.28 7.17 1lr5A1 PHE 147 HE2 0.04 -0.03 -0.09 -0.04 7.38 7.25 1lr5A1 PHE 147 HZ 0.13 0.00 -0.05 -0.04 7.32 7.35 1lr5A1 PRO 148 HA -1.21 0.06 0.36 -0.51 4.44 3.14 1lr5A1 PRO 148 HB2 -0.50 -0.04 -0.29 -0.04 2.28 1.41 1lr5A1 PRO 148 HB3 -1.07 0.05 -0.01 -0.04 2.02 0.95 1lr5A1 PRO 148 HG2 -0.51 0.01 -0.04 -0.04 2.03 1.44 1lr5A1 PRO 148 HG3 -0.58 0.05 -0.00 -0.04 2.03 1.46 1lr5A1 PRO 148 HD2 -0.75 0.16 0.32 -0.04 3.68 3.37 1lr5A1 PRO 148 HD3 -2.15 0.09 0.16 -0.04 3.65 1.71 1lr5A1 PHE 149 H -0.18 0.07 0.15 -0.55 8.34 7.82 1lr5A1 PHE 149 HA -0.47 0.34 0.60 -0.75 4.62 4.33 1lr5A1 PHE 149 HB2 -0.42 0.10 0.16 -0.04 3.15 2.95 1lr5A1 PHE 149 HB3 -1.30 -0.17 0.05 -0.04 3.06 1.59 1lr5A1 PHE 149 HD2 -1.77 0.13 0.08 -0.04 7.28 5.68 1lr5A1 PHE 149 HE2 -0.50 0.05 -0.01 -0.04 7.38 6.88 1lr5A1 PHE 149 HZ -0.28 0.05 -0.01 -0.04 7.32 7.03 1lr5A1 VAL 150 H -1.91 0.21 0.14 -0.55 8.24 6.13 1lr5A1 VAL 150 HA -0.56 0.12 0.31 -0.75 4.13 3.25 1lr5A1 VAL 150 HB -0.30 0.07 0.07 -0.04 2.12 1.92 1lr5A1 VAL 150 HG13 -0.64 0.03 0.09 -0.04 0.97 0.41 1lr5A1 VAL 150 HG23 -0.65 0.01 -0.01 -0.04 0.95 0.26 1lr5A1 TRP 151 H -1.33 0.09 -0.21 -0.55 7.97 5.97 1lr5A1 TRP 151 HA -1.58 0.19 0.65 -0.75 4.62 3.13 1lr5A1 TRP 151 HB2 -0.58 0.02 0.07 -0.04 3.23 2.70 1lr5A1 TRP 151 HB3 -1.24 0.06 -0.00 -0.04 3.23 2.01 1lr5A1 TRP 151 HD1 -0.18 -0.01 -0.31 -0.04 7.22 6.68 1lr5A1 TRP 151 HE1 -0.14 -0.04 -0.07 -0.04 10.20 9.90 1lr5A1 TRP 151 HE3 -0.59 0.05 -0.08 -0.04 7.59 6.93 1lr5A1 TRP 151 HZ2 -1.19 0.01 -0.08 -0.04 7.44 6.13 1lr5A1 TRP 151 HZ3 -0.12 0.06 -0.06 -0.04 7.13 6.98 1lr5A1 TRP 151 HH2 -0.46 0.05 -0.07 -0.04 7.19 6.67 1lr5A1 ASP 152 H -0.43 0.51 -0.37 -0.55 8.40 7.56 1lr5A1 ASP 152 HA 0.03 0.19 0.96 -0.75 4.63 5.07 1lr5A1 ASP 152 HB2 -0.18 0.03 0.04 -0.04 2.71 2.56 1lr5A1 ASP 152 HB3 -0.02 0.00 0.07 -0.04 2.70 2.72 1lr5A1 GLU 153 H -0.28 0.31 -0.18 -0.55 8.60 7.91 1lr5A1 GLU 153 HA -0.17 0.04 0.25 -0.75 4.29 3.65 1lr5A1 GLU 153 HB2 -0.28 0.10 0.06 -0.04 2.09 1.93 1lr5A1 GLU 153 HB3 -0.13 0.02 0.08 -0.04 1.99 1.91 1lr5A1 GLU 153 HG2 -0.10 -0.02 -0.08 -0.04 2.34 2.10 1lr5A1 GLU 153 HG3 -0.20 0.02 -0.02 -0.04 2.34 2.11 1lr5A1 ASP 154 H -0.04 0.17 -0.28 -0.55 8.40 7.70 1lr5A1 ASP 154 HA 0.01 0.08 0.27 -0.75 4.63 4.24 1lr5A1 ASP 154 HB2 0.05 0.03 -0.10 -0.04 2.71 2.65 1lr5A1 ASP 154 HB3 0.04 -0.05 -0.39 -0.04 2.70 2.26 1lr5A1 CYS 155 H 0.03 0.14 -0.19 -0.55 8.50 7.93 1lr5A1 CYS 155 HA 0.01 0.08 0.44 -0.75 4.58 4.36 1lr5A1 CYS 155 HB2 0.05 -0.03 0.01 -0.04 2.97 2.96 1lr5A1 CYS 155 HB3 0.02 0.09 -0.06 -0.04 2.97 2.99 1lr5A1 PHE 156 H 0.12 0.53 -0.19 -0.55 8.34 8.25 1lr5A1 PHE 156 HA -0.05 0.02 0.38 -0.75 4.62 4.22 1lr5A1 PHE 156 HB2 -0.17 -0.06 0.05 -0.04 3.15 2.93 1lr5A1 PHE 156 HB3 -0.16 0.09 0.08 -0.04 3.06 3.03 1lr5A1 PHE 156 HD2 -0.12 -0.01 -0.13 -0.04 7.28 6.98 1lr5A1 PHE 156 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.32 1lr5A1 PHE 156 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.25 1lr5A1 GLU 157 H 0.10 0.54 -0.11 -0.55 8.60 8.59 1lr5A1 GLU 157 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1lr5A1 GLU 157 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1lr5A1 GLU 157 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1lr5A1 GLU 157 HG2 0.08 0.10 0.07 -0.04 2.34 2.55 1lr5A1 GLU 157 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 1lr5A1 ALA 158 H -0.01 0.50 -0.07 -0.55 8.40 8.28 1lr5A1 ALA 158 HA -0.03 0.01 0.29 -0.75 4.34 3.86 1lr5A1 ALA 158 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 1lr5A1 ALA 159 H -0.10 0.48 -0.34 -0.55 8.40 7.90 1lr5A1 ALA 159 HA -0.06 -0.02 0.37 -0.75 4.34 3.87 1lr5A1 ALA 159 HB3 -0.14 -0.00 0.08 -0.04 1.41 1.30 1lr5A1 LYS 160 H -0.14 0.42 -0.45 -0.55 8.42 7.70 1lr5A1 LYS 160 HA -0.11 0.02 0.32 -0.75 4.32 3.80 1lr5A1 LYS 160 HB2 -0.08 0.21 0.13 -0.04 1.87 2.09 1lr5A1 LYS 160 HB3 -0.07 -0.10 0.08 -0.04 1.79 1.66 1lr5A1 LYS 160 HG2 -0.18 -0.08 0.02 -0.04 1.46 1.18 1lr5A1 LYS 160 HG3 -0.29 0.18 0.10 -0.04 1.46 1.41 1lr5A1 LYS 160 HD2 -0.06 -0.03 0.12 -0.04 1.69 1.68 1lr5A1 LYS 160 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 1lr5A1 LYS 160 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1lr5A1 LYS 160 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89