============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 13 1.000 3.217 5.965 9.387 -99.200 -91.000 TRP 21 1.040 12.981 -4.318 4.015 -99.200 -91.000 TRP6 21 1.020 12.037 -3.541 2.010 -99.200 -91.000 PHE 32 1.000 -0.734 -7.040 12.567 -99.200 -91.000 TRP 33 1.040 0.406 -2.797 5.884 -99.200 -91.000 TRP6 33 1.020 0.292 -1.599 3.868 -99.200 -91.000 PHE 34 1.000 -2.351 -5.861 0.068 -99.200 -91.000 HIS 45 0.900 6.694 -15.831 -3.903 -99.200 -91.000 HIS 46 0.900 5.068 -19.035 -7.078 -99.200 -91.000 PHE 47 1.000 2.185 -11.330 -4.184 -99.200 -91.000 HIS 48 0.900 -3.101 -17.238 -6.609 -99.200 -91.000 PHE 53 1.000 -16.040 -5.684 -5.914 -99.200 -91.000 PHE 71 1.000 1.065 -4.765 -3.975 -99.200 -91.000 TRP 73 1.040 -4.936 -6.985 -5.602 -99.200 -91.000 TRP6 73 1.020 -5.993 -5.272 -4.394 -99.200 -91.000 TRP 78 1.040 -6.630 -0.376 -10.889 -99.200 -91.000 TRP6 78 1.020 -7.971 0.351 -9.105 -99.200 -91.000 PHE 82 1.000 3.412 -0.709 -0.977 -99.200 -91.000 HIS 83 0.900 10.546 4.440 -4.352 -99.200 -91.000 PHE 93 1.000 4.771 2.554 3.481 -99.200 -91.000 HIS 97 0.900 -3.530 1.843 -6.246 -99.200 -91.000 TRP 100 1.040 -6.205 4.979 -10.202 -99.200 -91.000 TRP6 100 1.020 -7.975 4.225 -8.857 -99.200 -91.000 HIS 118 0.900 -8.270 10.726 -6.825 -99.200 -91.000 TRP 125 1.040 -4.497 2.866 -2.008 -99.200 -91.000 TRP6 125 1.020 -2.734 1.460 -1.356 -99.200 -91.000 HIS 126 0.900 -2.260 10.431 3.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn5A18 MET 1 HA -0.03 -0.12 0.23 -0.75 4.52 3.85 1xn5A18 MET 1 HB2 -0.02 -0.06 -0.02 -0.04 2.15 2.01 1xn5A18 MET 1 HB3 -0.02 -0.02 0.06 -0.04 2.03 2.01 1xn5A18 MET 1 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 1xn5A18 MET 1 HG3 -0.02 0.04 0.11 -0.04 2.56 2.65 1xn5A18 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1xn5A18 THR 2 H -0.03 -0.01 0.06 -0.55 8.28 7.75 1xn5A18 THR 2 HA -0.03 -0.09 0.35 -0.75 4.39 3.86 1xn5A18 THR 2 HB -0.02 0.32 -0.06 -0.04 4.32 4.52 1xn5A18 THR 2 HG23 -0.02 -0.05 0.07 -0.04 1.22 1.19 1xn5A18 ARG 3 H -0.03 -0.07 0.08 -0.55 8.46 7.88 1xn5A18 ARG 3 HA -0.04 -0.23 0.36 -0.75 4.34 3.67 1xn5A18 ARG 3 HB2 -0.02 -0.05 -0.29 -0.04 1.90 1.50 1xn5A18 ARG 3 HB3 -0.03 0.28 -0.04 -0.04 1.80 1.97 1xn5A18 ARG 3 HG2 -0.01 0.10 -0.35 -0.04 1.67 1.36 1xn5A18 ARG 3 HG3 -0.00 -0.20 -0.14 -0.04 1.67 1.28 1xn5A18 ARG 3 HD2 -0.01 0.12 -0.14 -0.04 3.22 3.16 1xn5A18 ARG 3 HD3 0.02 0.07 -0.19 -0.04 3.22 3.08 1xn5A18 LEU 4 H -0.09 0.07 0.01 -0.55 8.37 7.81 1xn5A18 LEU 4 HA -0.35 -0.01 0.30 -0.75 4.35 3.55 1xn5A18 LEU 4 HB2 -0.14 0.03 0.08 -0.04 1.64 1.57 1xn5A18 LEU 4 HB3 -0.59 0.08 0.00 -0.04 1.64 1.09 1xn5A18 LEU 4 HG -0.12 -0.17 -0.08 -0.04 1.64 1.23 1xn5A18 LEU 4 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1xn5A18 LEU 4 HD23 -0.43 -0.03 -0.01 -0.04 0.89 0.38 1xn5A18 PRO 5 HA -0.11 0.16 0.49 -0.51 4.44 4.48 1xn5A18 PRO 5 HB2 -0.09 0.06 0.07 -0.04 2.28 2.28 1xn5A18 PRO 5 HB3 -0.08 0.07 0.10 -0.04 2.02 2.07 1xn5A18 PRO 5 HG2 -0.11 0.02 -0.02 -0.04 2.03 1.88 1xn5A18 PRO 5 HG3 -0.10 -0.01 0.02 -0.04 2.03 1.90 1xn5A18 PRO 5 HD2 -0.47 0.00 0.11 -0.04 3.68 3.28 1xn5A18 PRO 5 HD3 -0.21 0.07 0.04 -0.04 3.65 3.50 1xn5A18 ASP 6 H -0.08 0.10 0.17 -0.55 8.40 8.05 1xn5A18 ASP 6 HA -0.09 0.15 0.55 -0.75 4.63 4.49 1xn5A18 ASP 6 HB2 -0.06 -0.04 0.15 -0.04 2.71 2.72 1xn5A18 ASP 6 HB3 -0.05 0.01 0.03 -0.04 2.70 2.64 1xn5A18 ILE 7 H -0.12 0.47 0.26 -0.55 8.25 8.31 1xn5A18 ILE 7 HA -0.07 0.13 0.47 -0.75 4.18 3.97 1xn5A18 ILE 7 HB -0.11 -0.03 0.19 -0.04 1.89 1.90 1xn5A18 ILE 7 HG12 -0.05 -0.00 -0.02 -0.04 1.49 1.38 1xn5A18 ILE 7 HG13 -0.32 0.14 -0.00 -0.04 1.21 0.99 1xn5A18 ILE 7 HG23 -0.07 -0.01 0.01 -0.04 0.93 0.82 1xn5A18 ILE 7 HD13 -0.41 -0.01 -0.04 -0.04 0.88 0.38 1xn5A18 LYS 8 H -0.06 0.65 -0.18 -0.55 8.42 8.27 1xn5A18 LYS 8 HA -0.06 0.31 0.88 -0.75 4.32 4.69 1xn5A18 LYS 8 HB2 -0.04 -0.11 0.05 -0.04 1.87 1.72 1xn5A18 LYS 8 HB3 -0.04 0.01 0.15 -0.04 1.79 1.86 1xn5A18 LYS 8 HG2 -0.03 -0.03 -0.27 -0.04 1.46 1.10 1xn5A18 LYS 8 HG3 -0.02 0.15 0.00 -0.04 1.46 1.56 1xn5A18 LYS 8 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.55 1xn5A18 LYS 8 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1xn5A18 LYS 8 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xn5A18 LYS 8 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.84 1xn5A18 LYS 9 H 0.00 0.55 0.40 -0.55 8.42 8.83 1xn5A18 LYS 9 HA -0.07 0.17 0.93 -0.75 4.32 4.60 1xn5A18 LYS 9 HB2 0.12 -0.02 -0.02 -0.04 1.87 1.92 1xn5A18 LYS 9 HB3 -0.11 0.01 0.07 -0.04 1.79 1.72 1xn5A18 LYS 9 HG2 -0.08 0.01 -0.91 -0.04 1.46 0.44 1xn5A18 LYS 9 HG3 -0.00 0.00 -0.19 -0.04 1.46 1.23 1xn5A18 LYS 9 HD2 -0.96 -0.02 -0.02 -0.04 1.69 0.65 1xn5A18 LYS 9 HD3 -0.38 0.03 0.02 -0.04 1.68 1.31 1xn5A18 LYS 9 HE2 -0.12 0.02 -0.09 -0.04 2.99 2.75 1xn5A18 LYS 9 HE3 -0.07 0.01 -0.10 -0.04 2.99 2.79 1xn5A18 GLU 10 H 0.04 0.25 0.23 -0.55 8.60 8.58 1xn5A18 GLU 10 HA 0.12 0.27 1.11 -0.75 4.29 5.04 1xn5A18 GLU 10 HB2 0.02 -0.00 -0.15 -0.04 2.09 1.92 1xn5A18 GLU 10 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1xn5A18 GLU 10 HG2 0.02 0.23 0.11 -0.04 2.34 2.67 1xn5A18 GLU 10 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.18 1xn5A18 VAL 11 H 0.02 0.75 0.45 -0.55 8.24 8.91 1xn5A18 VAL 11 HA -0.06 0.13 0.94 -0.75 4.13 4.38 1xn5A18 VAL 11 HB -0.46 -0.04 0.12 -0.04 2.12 1.71 1xn5A18 VAL 11 HG13 0.15 0.02 -0.03 -0.04 0.97 1.06 1xn5A18 VAL 11 HG23 -0.31 -0.02 -0.03 -0.04 0.95 0.55 1xn5A18 ARG 12 H -0.27 0.24 0.19 -0.55 8.46 8.06 1xn5A18 ARG 12 HA -0.30 0.25 1.16 -0.75 4.34 4.69 1xn5A18 ARG 12 HB2 -0.08 -0.01 -0.07 -0.04 1.90 1.70 1xn5A18 ARG 12 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 1xn5A18 ARG 12 HG2 -0.04 0.11 -0.16 -0.04 1.67 1.55 1xn5A18 ARG 12 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.46 1xn5A18 ARG 12 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1xn5A18 ARG 12 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.10 1xn5A18 PHE 13 H -0.15 0.41 0.23 -0.55 8.34 8.28 1xn5A18 PHE 13 HA -0.03 0.20 0.98 -0.75 4.62 5.01 1xn5A18 PHE 13 HB2 -0.05 -0.04 -0.10 -0.04 3.15 2.92 1xn5A18 PHE 13 HB3 -0.06 0.08 -0.01 -0.04 3.06 3.02 1xn5A18 PHE 13 HD2 -0.12 0.09 -0.21 -0.04 7.28 7.00 1xn5A18 PHE 13 HE2 -0.28 0.00 -0.13 -0.04 7.38 6.93 1xn5A18 PHE 13 HZ -0.18 0.18 -0.34 -0.04 7.32 6.94 1xn5A18 ASN 14 H 0.11 0.20 0.15 -0.55 8.53 8.44 1xn5A18 ASN 14 HA 0.05 0.07 0.78 -0.75 4.76 4.91 1xn5A18 ASN 14 HB2 0.04 -0.01 0.19 -0.04 2.88 3.06 1xn5A18 ASN 14 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 1xn5A18 ASN 14 HD21 0.02 -0.02 0.04 -0.04 7.03 7.04 1xn5A18 ASN 14 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1xn5A18 ALA 15 H 0.04 0.20 0.23 -0.55 8.40 8.32 1xn5A18 ALA 15 HA 0.02 0.08 0.30 -0.75 4.34 3.98 1xn5A18 ALA 15 HB3 0.02 0.02 -0.18 -0.04 1.41 1.24 1xn5A18 PRO 16 HA 0.03 0.13 0.61 -0.51 4.44 4.69 1xn5A18 PRO 16 HB2 0.03 -0.14 0.10 -0.04 2.28 2.22 1xn5A18 PRO 16 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 1xn5A18 PRO 16 HG2 0.02 -0.01 0.15 -0.04 2.03 2.15 1xn5A18 PRO 16 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 1xn5A18 PRO 16 HD2 0.02 0.17 0.21 -0.04 3.68 4.04 1xn5A18 PRO 16 HD3 0.01 0.21 0.20 -0.04 3.65 4.02 1xn5A18 ILE 17 H 0.03 0.26 0.20 -0.55 8.25 8.20 1xn5A18 ILE 17 HA 0.09 0.09 0.29 -0.75 4.18 3.90 1xn5A18 ILE 17 HB 0.02 0.04 0.16 -0.04 1.89 2.07 1xn5A18 ILE 17 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.36 1xn5A18 ILE 17 HG13 0.07 -0.01 0.07 -0.04 1.21 1.30 1xn5A18 ILE 17 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 1xn5A18 ILE 17 HD13 -0.07 0.03 -0.01 -0.04 0.88 0.78 1xn5A18 GLU 18 H 0.06 0.02 -0.58 -0.55 8.60 7.56 1xn5A18 GLU 18 HA 0.18 0.09 0.37 -0.75 4.29 4.18 1xn5A18 GLU 18 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 1xn5A18 GLU 18 HB3 0.06 0.07 -0.04 -0.04 1.99 2.04 1xn5A18 GLU 18 HG2 0.14 -0.00 0.06 -0.04 2.34 2.50 1xn5A18 GLU 18 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 1xn5A18 LYS 19 H 0.07 0.30 -0.10 -0.55 8.42 8.14 1xn5A18 LYS 19 HA 0.04 0.06 0.42 -0.75 4.32 4.09 1xn5A18 LYS 19 HB2 0.03 -0.05 0.16 -0.04 1.87 1.96 1xn5A18 LYS 19 HB3 0.01 0.06 0.01 -0.04 1.79 1.84 1xn5A18 LYS 19 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1xn5A18 LYS 19 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 1xn5A18 LYS 19 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 1xn5A18 LYS 19 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1xn5A18 LYS 19 HE2 -0.08 0.13 0.05 -0.04 2.99 3.05 1xn5A18 LYS 19 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 1xn5A18 VAL 20 H 0.09 0.36 -0.18 -0.55 8.24 7.97 1xn5A18 VAL 20 HA 0.05 0.11 0.21 -0.75 4.13 3.75 1xn5A18 VAL 20 HB 0.17 -0.03 -0.06 -0.04 2.12 2.16 1xn5A18 VAL 20 HG13 0.22 0.01 -0.22 -0.04 0.97 0.94 1xn5A18 VAL 20 HG23 0.08 0.01 -0.23 -0.04 0.95 0.77 1xn5A18 TRP 21 H 0.30 0.74 -0.30 -0.55 7.97 8.16 1xn5A18 TRP 21 HA 0.04 0.02 0.27 -0.75 4.62 4.19 1xn5A18 TRP 21 HB2 0.02 0.05 0.09 -0.04 3.23 3.35 1xn5A18 TRP 21 HB3 0.02 0.04 0.17 -0.04 3.23 3.41 1xn5A18 TRP 21 HD1 0.01 0.01 -0.07 -0.04 7.22 7.13 1xn5A18 TRP 21 HE1 0.00 -0.02 -0.08 -0.04 10.20 10.06 1xn5A18 TRP 21 HE3 0.02 0.02 -0.10 -0.04 7.59 7.48 1xn5A18 TRP 21 HZ2 0.01 -0.14 -0.24 -0.04 7.44 7.03 1xn5A18 TRP 21 HZ3 0.01 0.01 -0.20 -0.04 7.13 6.90 1xn5A18 TRP 21 HH2 0.02 0.13 -0.06 -0.04 7.19 7.23 1xn5A18 GLU 22 H 0.14 0.72 -0.12 -0.55 8.60 8.79 1xn5A18 GLU 22 HA -0.22 -0.02 0.34 -0.75 4.29 3.63 1xn5A18 GLU 22 HB2 0.04 0.26 0.20 -0.04 2.09 2.56 1xn5A18 GLU 22 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.89 1xn5A18 GLU 22 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 1xn5A18 GLU 22 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1xn5A18 ALA 23 H 0.02 0.39 -0.71 -0.55 8.40 7.56 1xn5A18 ALA 23 HA 0.02 -0.07 0.43 -0.75 4.34 3.97 1xn5A18 ALA 23 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 1xn5A18 VAL 24 H -0.05 0.51 -0.33 -0.55 8.24 7.82 1xn5A18 VAL 24 HA 0.13 0.14 0.74 -0.75 4.13 4.38 1xn5A18 VAL 24 HB -0.00 -0.08 0.06 -0.04 2.12 2.06 1xn5A18 VAL 24 HG13 0.24 -0.03 -0.26 -0.04 0.97 0.88 1xn5A18 VAL 24 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 1xn5A18 SER 25 H -0.22 0.09 -0.52 -0.55 8.46 7.26 1xn5A18 SER 25 HA -0.45 0.11 0.89 -0.75 4.49 4.29 1xn5A18 SER 25 HB2 -0.60 -0.06 -0.04 -0.04 3.95 3.21 1xn5A18 SER 25 HB3 -0.95 0.18 -0.18 -0.04 3.93 2.94 1xn5A18 THR 26 H -0.12 0.34 -0.02 -0.55 8.28 7.93 1xn5A18 THR 26 HA -0.10 0.22 0.74 -0.75 4.39 4.50 1xn5A18 THR 26 HB -0.02 -0.16 0.12 -0.04 4.32 4.21 1xn5A18 THR 26 HG23 -0.06 0.06 0.01 -0.04 1.22 1.18 1xn5A18 SER 27 H -0.04 0.19 0.16 -0.55 8.46 8.23 1xn5A18 SER 27 HA -0.06 0.12 0.51 -0.75 4.49 4.30 1xn5A18 SER 27 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 1xn5A18 SER 27 HB3 -0.02 0.19 -0.03 -0.04 3.93 4.03 1xn5A18 GLU 28 H 0.00 0.10 0.07 -0.55 8.60 8.23 1xn5A18 GLU 28 HA 0.00 0.11 0.34 -0.75 4.29 3.99 1xn5A18 GLU 28 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 1xn5A18 GLU 28 HB3 0.11 0.08 -0.08 -0.04 1.99 2.05 1xn5A18 GLU 28 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1xn5A18 GLU 28 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 1xn5A18 GLY 29 H 0.06 -0.04 -0.43 -0.55 8.43 7.47 1xn5A18 GLY 29 HA2 0.21 0.11 0.40 -0.51 4.01 4.22 1xn5A18 GLY 29 HA3 0.09 0.08 0.26 -0.51 4.01 3.93 1xn5A18 LEU 30 H 0.03 0.17 -0.38 -0.55 8.37 7.64 1xn5A18 LEU 30 HA -0.00 0.13 0.55 -0.75 4.35 4.27 1xn5A18 LEU 30 HB2 -0.08 0.23 0.20 -0.04 1.64 1.96 1xn5A18 LEU 30 HB3 -0.13 -0.05 -0.00 -0.04 1.64 1.42 1xn5A18 LEU 30 HG 0.15 0.09 0.08 -0.04 1.64 1.92 1xn5A18 LEU 30 HD13 -0.14 0.08 -0.30 -0.04 0.93 0.53 1xn5A18 LEU 30 HD23 -0.42 -0.03 -0.05 -0.04 0.89 0.35 1xn5A18 ALA 31 H -0.08 0.88 0.02 -0.55 8.40 8.68 1xn5A18 ALA 31 HA -0.33 -0.15 0.05 -0.75 4.34 3.16 1xn5A18 ALA 31 HB3 -0.14 -0.03 -0.18 -0.04 1.41 1.01 1xn5A18 PHE 32 H 0.14 0.08 -1.32 -0.55 8.34 6.69 1xn5A18 PHE 32 HA -0.01 -0.02 0.29 -0.75 4.62 4.12 1xn5A18 PHE 32 HB2 0.07 0.07 0.13 -0.04 3.15 3.39 1xn5A18 PHE 32 HB3 0.21 0.05 -0.05 -0.04 3.06 3.22 1xn5A18 PHE 32 HD2 0.04 0.04 -0.06 -0.04 7.28 7.26 1xn5A18 PHE 32 HE2 0.00 -0.05 -0.04 -0.04 7.38 7.25 1xn5A18 PHE 32 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.20 1xn5A18 TRP 33 H -0.08 0.49 -0.30 -0.55 7.97 7.54 1xn5A18 TRP 33 HA 0.04 0.15 0.81 -0.75 4.62 4.86 1xn5A18 TRP 33 HB2 0.01 -0.08 -0.10 -0.04 3.23 3.02 1xn5A18 TRP 33 HB3 0.03 0.03 -0.23 -0.04 3.23 3.02 1xn5A18 TRP 33 HD1 0.03 0.25 0.11 -0.04 7.22 7.56 1xn5A18 TRP 33 HE1 -0.04 0.11 -0.09 -0.04 10.20 10.13 1xn5A18 TRP 33 HE3 0.04 0.01 -0.31 -0.04 7.59 7.29 1xn5A18 TRP 33 HZ2 -0.27 -0.01 -0.07 -0.04 7.44 7.04 1xn5A18 TRP 33 HZ3 0.32 -0.02 -0.15 -0.04 7.13 7.24 1xn5A18 TRP 33 HH2 0.05 -0.03 -0.11 -0.04 7.19 7.06 1xn5A18 PHE 34 H -1.46 0.57 0.18 -0.55 8.34 7.08 1xn5A18 PHE 34 HA -0.69 0.02 0.40 -0.75 4.62 3.60 1xn5A18 PHE 34 HB2 -2.07 -0.04 0.04 -0.04 3.15 1.05 1xn5A18 PHE 34 HB3 -1.13 0.03 -0.09 -0.04 3.06 1.83 1xn5A18 PHE 34 HD2 -0.52 -0.01 -0.11 -0.04 7.28 6.60 1xn5A18 PHE 34 HE2 -0.62 -0.04 -0.13 -0.04 7.38 6.55 1xn5A18 PHE 34 HZ -0.99 -0.03 -0.12 -0.04 7.32 6.15 1xn5A18 MET 35 H -0.78 0.18 -0.12 -0.55 8.47 7.21 1xn5A18 MET 35 HA -0.48 0.18 0.33 -0.75 4.52 3.80 1xn5A18 MET 35 HB2 -1.93 -0.09 -0.39 -0.04 2.15 -0.30 1xn5A18 MET 35 HB3 -0.78 0.01 -0.10 -0.04 2.03 1.11 1xn5A18 MET 35 HG2 -0.31 -0.09 0.06 -0.04 2.63 2.25 1xn5A18 MET 35 HG3 -0.38 0.21 0.32 -0.04 2.56 2.67 1xn5A18 MET 35 HE3 -0.41 -0.04 -0.10 -0.04 2.10 1.51 1xn5A18 GLU 36 H -0.30 0.18 0.12 -0.55 8.60 8.05 1xn5A18 GLU 36 HA -0.16 0.03 0.39 -0.75 4.29 3.79 1xn5A18 GLU 36 HB2 -0.13 0.00 0.15 -0.04 2.09 2.07 1xn5A18 GLU 36 HB3 -0.08 0.00 0.04 -0.04 1.99 1.91 1xn5A18 GLU 36 HG2 -0.14 0.02 0.07 -0.04 2.34 2.25 1xn5A18 GLU 36 HG3 -0.12 0.07 0.09 -0.04 2.34 2.34 1xn5A18 ASN 37 H -0.06 0.26 0.30 -0.55 8.53 8.49 1xn5A18 ASN 37 HA 0.06 0.31 0.60 -0.75 4.76 4.98 1xn5A18 ASN 37 HB2 0.33 -0.10 0.14 -0.04 2.88 3.21 1xn5A18 ASN 37 HB3 0.07 0.25 -0.19 -0.04 2.79 2.89 1xn5A18 ASN 37 HD21 -0.08 0.35 -0.00 -0.04 7.03 7.26 1xn5A18 ASN 37 HD22 -0.06 -0.00 0.18 -0.04 7.74 7.82 1xn5A18 ASP 38 H 0.31 0.21 0.12 -0.55 8.40 8.49 1xn5A18 ASP 38 HA 0.06 0.22 0.99 -0.75 4.63 5.15 1xn5A18 ASP 38 HB2 0.16 -0.07 0.11 -0.04 2.71 2.86 1xn5A18 ASP 38 HB3 0.16 0.05 0.24 -0.04 2.70 3.10 1xn5A18 LEU 39 H -0.07 0.05 -0.08 -0.55 8.37 7.73 1xn5A18 LEU 39 HA -0.38 0.05 0.41 -0.75 4.35 3.67 1xn5A18 LEU 39 HB2 -0.98 0.02 0.02 -0.04 1.64 0.65 1xn5A18 LEU 39 HB3 -0.32 0.07 -0.11 -0.04 1.64 1.24 1xn5A18 LEU 39 HG -0.39 -0.27 0.12 -0.04 1.64 1.06 1xn5A18 LEU 39 HD13 -0.67 0.02 -0.02 -0.04 0.93 0.21 1xn5A18 LEU 39 HD23 -0.25 0.11 -0.21 -0.04 0.89 0.49 1xn5A18 LYS 40 H -0.14 0.00 0.10 -0.55 8.42 7.83 1xn5A18 LYS 40 HA -0.13 0.23 0.65 -0.75 4.32 4.32 1xn5A18 LYS 40 HB2 -0.16 0.01 -0.12 -0.04 1.87 1.56 1xn5A18 LYS 40 HB3 -0.18 0.01 0.13 -0.04 1.79 1.71 1xn5A18 LYS 40 HG2 -0.08 -0.02 0.13 -0.04 1.46 1.45 1xn5A18 LYS 40 HG3 -0.05 0.08 -0.06 -0.04 1.46 1.40 1xn5A18 LYS 40 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.60 1xn5A18 LYS 40 HD3 -0.11 -0.00 0.01 -0.04 1.68 1.54 1xn5A18 LYS 40 HE2 -0.06 0.00 0.03 -0.04 2.99 2.92 1xn5A18 LYS 40 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.92 1xn5A18 ALA 41 H -0.20 0.08 0.05 -0.55 8.40 7.78 1xn5A18 ALA 41 HA -0.14 -0.02 0.36 -0.75 4.34 3.79 1xn5A18 ALA 41 HB3 -0.23 0.03 0.03 -0.04 1.41 1.19 1xn5A18 GLU 42 H -0.08 0.03 -0.11 -0.55 8.60 7.90 1xn5A18 GLU 42 HA -0.03 0.19 0.82 -0.75 4.29 4.51 1xn5A18 GLU 42 HB2 -0.25 -0.00 -0.28 -0.04 2.09 1.51 1xn5A18 GLU 42 HB3 -0.18 -0.02 -0.10 -0.04 1.99 1.65 1xn5A18 GLU 42 HG2 -0.07 0.03 0.01 -0.04 2.34 2.26 1xn5A18 GLU 42 HG3 -0.07 0.12 0.13 -0.04 2.34 2.48 1xn5A18 THR 43 H 0.03 0.21 0.07 -0.55 8.28 8.04 1xn5A18 THR 43 HA 0.08 -0.08 0.21 -0.75 4.39 3.84 1xn5A18 THR 43 HB 0.05 0.03 0.10 -0.04 4.32 4.46 1xn5A18 THR 43 HG23 0.05 0.02 -0.11 -0.04 1.22 1.13 1xn5A18 GLY 44 H 0.11 0.26 0.05 -0.55 8.43 8.31 1xn5A18 GLY 44 HA2 0.12 0.09 0.37 -0.51 4.01 4.09 1xn5A18 GLY 44 HA3 0.10 0.03 0.44 -0.51 4.01 4.06 1xn5A18 HIS 45 H 0.20 -0.02 0.08 -0.55 8.41 8.13 1xn5A18 HIS 45 HA -0.05 0.23 0.79 -0.75 4.63 4.85 1xn5A18 HIS 45 HB2 -0.05 0.17 -0.05 -0.04 3.26 3.30 1xn5A18 HIS 45 HB3 -0.01 -0.17 0.08 -0.04 3.20 3.06 1xn5A18 HIS 45 HD2 -0.19 -0.26 -0.01 -0.04 6.97 6.46 1xn5A18 HIS 45 HE1 -0.28 0.02 0.07 -0.04 7.75 7.52 1xn5A18 HIS 46 H -1.19 0.23 0.12 -0.55 8.41 7.02 1xn5A18 HIS 46 HA 0.03 0.27 1.06 -0.75 4.63 5.23 1xn5A18 HIS 46 HB2 0.03 -0.01 0.03 -0.04 3.26 3.26 1xn5A18 HIS 46 HB3 0.04 0.07 -0.04 -0.04 3.20 3.22 1xn5A18 HIS 46 HD2 0.11 0.09 -0.04 -0.04 6.97 7.08 1xn5A18 HIS 46 HE1 0.12 -0.01 0.06 -0.04 7.75 7.87 1xn5A18 PHE 47 H -0.00 0.61 0.21 -0.55 8.34 8.61 1xn5A18 PHE 47 HA 0.01 0.15 0.86 -0.75 4.62 4.89 1xn5A18 PHE 47 HB2 -0.02 -0.24 -0.09 -0.04 3.15 2.77 1xn5A18 PHE 47 HB3 -0.20 0.14 -0.42 -0.04 3.06 2.54 1xn5A18 PHE 47 HD2 -0.07 -0.07 -0.18 -0.04 7.28 6.92 1xn5A18 PHE 47 HE2 -0.00 -0.07 -0.16 -0.04 7.38 7.11 1xn5A18 PHE 47 HZ 0.21 0.05 -0.10 -0.04 7.32 7.44 1xn5A18 HIS 48 H 0.24 0.12 0.13 -0.55 8.41 8.36 1xn5A18 HIS 48 HA -0.10 0.10 0.79 -0.75 4.63 4.66 1xn5A18 HIS 48 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 1xn5A18 HIS 48 HB3 0.00 0.06 -0.04 -0.04 3.20 3.18 1xn5A18 HIS 48 HD2 0.00 0.05 -0.12 -0.04 6.97 6.85 1xn5A18 HIS 48 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 1xn5A18 LEU 49 H 0.07 0.35 0.19 -0.55 8.37 8.44 1xn5A18 LEU 49 HA -0.01 0.22 0.86 -0.75 4.35 4.66 1xn5A18 LEU 49 HB2 -0.05 -0.00 -0.12 -0.04 1.64 1.43 1xn5A18 LEU 49 HB3 0.13 -0.09 0.11 -0.04 1.64 1.75 1xn5A18 LEU 49 HG -0.28 0.05 -0.04 -0.04 1.64 1.33 1xn5A18 LEU 49 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 1xn5A18 LEU 49 HD23 -0.83 -0.03 -0.11 -0.04 0.89 -0.12 1xn5A18 GLN 50 H -0.06 0.30 -0.05 -0.55 8.47 8.11 1xn5A18 GLN 50 HA 0.03 0.16 0.90 -0.75 4.36 4.71 1xn5A18 GLN 50 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.17 1xn5A18 GLN 50 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1xn5A18 GLN 50 HG2 0.02 -0.04 -0.35 -0.04 2.40 1.99 1xn5A18 GLN 50 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 1xn5A18 GLN 50 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 1xn5A18 GLN 50 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.63 1xn5A18 SER 51 H 0.10 0.18 -0.19 -0.55 8.46 8.00 1xn5A18 SER 51 HA 0.02 0.17 0.60 -0.75 4.49 4.52 1xn5A18 SER 51 HB2 0.31 -0.00 0.03 -0.04 3.95 4.24 1xn5A18 SER 51 HB3 0.35 -0.04 -0.06 -0.04 3.93 4.14 1xn5A18 PRO 52 HA 0.02 0.13 0.52 -0.51 4.44 4.60 1xn5A18 PRO 52 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1xn5A18 PRO 52 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1xn5A18 PRO 52 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 1xn5A18 PRO 52 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 1xn5A18 PRO 52 HD2 0.17 0.08 0.17 -0.04 3.68 4.05 1xn5A18 PRO 52 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1xn5A18 PHE 53 H 0.24 0.13 -0.08 -0.55 8.34 8.08 1xn5A18 PHE 53 HA -0.01 0.12 0.54 -0.75 4.62 4.52 1xn5A18 PHE 53 HB2 0.02 -0.05 0.11 -0.04 3.15 3.18 1xn5A18 PHE 53 HB3 -0.04 0.04 0.16 -0.04 3.06 3.18 1xn5A18 PHE 53 HD2 -0.03 -0.00 0.02 -0.04 7.28 7.23 1xn5A18 PHE 53 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 1xn5A18 PHE 53 HZ -0.03 0.26 0.06 -0.04 7.32 7.57 1xn5A18 GLY 54 H 0.06 0.41 -0.79 -0.55 8.43 7.56 1xn5A18 GLY 54 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1xn5A18 GLY 54 HA3 0.08 0.09 0.47 -0.51 4.01 4.14 1xn5A18 PRO 55 HA 0.12 -0.04 0.66 -0.51 4.44 4.67 1xn5A18 PRO 55 HB2 0.10 -0.02 0.03 -0.04 2.28 2.35 1xn5A18 PRO 55 HB3 0.07 0.00 0.21 -0.04 2.02 2.26 1xn5A18 PRO 55 HG2 0.05 0.00 0.09 -0.04 2.03 2.13 1xn5A18 PRO 55 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1xn5A18 PRO 55 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1xn5A18 PRO 55 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 1xn5A18 SER 56 H 0.18 0.34 0.34 -0.55 8.46 8.77 1xn5A18 SER 56 HA 0.02 0.20 0.89 -0.75 4.49 4.85 1xn5A18 SER 56 HB2 0.13 0.07 -0.06 -0.04 3.95 4.04 1xn5A18 SER 56 HB3 0.21 -0.07 0.07 -0.04 3.93 4.10 1xn5A18 PRO 57 HA -0.58 0.02 0.63 -0.51 4.44 4.00 1xn5A18 PRO 57 HB2 -0.31 0.08 -0.02 -0.04 2.28 1.99 1xn5A18 PRO 57 HB3 -0.91 0.01 0.06 -0.04 2.02 1.14 1xn5A18 PRO 57 HG2 -0.12 0.04 -0.02 -0.04 2.03 1.89 1xn5A18 PRO 57 HG3 -0.14 0.05 0.04 -0.04 2.03 1.94 1xn5A18 PRO 57 HD2 -0.06 0.03 0.20 -0.04 3.68 3.80 1xn5A18 PRO 57 HD3 -0.06 0.20 0.20 -0.04 3.65 3.94 1xn5A18 CYS 58 H -0.51 0.38 0.31 -0.55 8.50 8.13 1xn5A18 CYS 58 HA -0.13 0.11 0.59 -0.75 4.58 4.39 1xn5A18 CYS 58 HB2 -2.40 -0.00 0.02 -0.04 2.97 0.55 1xn5A18 CYS 58 HB3 -0.39 0.08 0.15 -0.04 2.97 2.77 1xn5A18 GLN 59 H 0.11 0.20 0.15 -0.55 8.47 8.39 1xn5A18 GLN 59 HA 0.35 0.15 0.79 -0.75 4.36 4.89 1xn5A18 GLN 59 HB2 0.07 0.05 -0.06 -0.04 2.15 2.16 1xn5A18 GLN 59 HB3 0.09 -0.08 0.05 -0.04 2.02 2.04 1xn5A18 GLN 59 HG2 0.13 -0.03 -0.10 -0.04 2.40 2.36 1xn5A18 GLN 59 HG3 0.19 0.13 0.14 -0.04 2.39 2.80 1xn5A18 GLN 59 HE21 0.13 -0.08 -0.10 -0.04 6.97 6.88 1xn5A18 GLN 59 HE22 0.18 0.38 -0.22 -0.04 7.69 7.98 1xn5A18 VAL 60 H 0.43 0.14 0.16 -0.55 8.24 8.42 1xn5A18 VAL 60 HA 0.28 0.10 0.66 -0.75 4.13 4.42 1xn5A18 VAL 60 HB 0.13 0.02 0.15 -0.04 2.12 2.39 1xn5A18 VAL 60 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 1xn5A18 VAL 60 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 1xn5A18 THR 61 H 0.14 0.28 0.24 -0.55 8.28 8.39 1xn5A18 THR 61 HA 0.09 0.20 0.96 -0.75 4.39 4.88 1xn5A18 THR 61 HB 0.05 0.02 0.04 -0.04 4.32 4.39 1xn5A18 THR 61 HG23 0.08 0.03 -0.15 -0.04 1.22 1.14 1xn5A18 ASP 62 H 0.09 0.22 0.25 -0.55 8.40 8.42 1xn5A18 ASP 62 HA 0.07 0.14 0.63 -0.75 4.63 4.71 1xn5A18 ASP 62 HB2 0.04 -0.06 -0.18 -0.04 2.71 2.48 1xn5A18 ASP 62 HB3 0.05 0.00 -0.16 -0.04 2.70 2.55 1xn5A18 VAL 63 H 0.09 0.22 -0.00 -0.55 8.24 8.00 1xn5A18 VAL 63 HA 0.20 0.25 0.63 -0.75 4.13 4.46 1xn5A18 VAL 63 HB 0.08 0.12 -0.08 -0.04 2.12 2.20 1xn5A18 VAL 63 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.67 1xn5A18 VAL 63 HG23 0.07 0.06 -0.04 -0.04 0.95 0.99 1xn5A18 GLU 64 H 0.24 0.49 0.16 -0.55 8.60 8.94 1xn5A18 GLU 64 HA 0.17 0.09 0.73 -0.75 4.29 4.53 1xn5A18 GLU 64 HB2 0.07 0.04 -0.09 -0.04 2.09 2.07 1xn5A18 GLU 64 HB3 0.05 -0.02 0.12 -0.04 1.99 2.09 1xn5A18 GLU 64 HG2 0.03 -0.01 0.00 -0.04 2.34 2.31 1xn5A18 GLU 64 HG3 0.02 0.00 -0.19 -0.04 2.34 2.13 1xn5A18 ARG 65 H 0.31 0.12 0.09 -0.55 8.46 8.42 1xn5A18 ARG 65 HA -0.13 0.05 0.35 -0.75 4.34 3.85 1xn5A18 ARG 65 HB2 -0.11 -0.01 -0.43 -0.04 1.90 1.31 1xn5A18 ARG 65 HB3 -0.32 0.05 -0.03 -0.04 1.80 1.46 1xn5A18 ARG 65 HG2 -0.16 0.01 0.01 -0.04 1.67 1.49 1xn5A18 ARG 65 HG3 -0.16 0.00 0.09 -0.04 1.67 1.56 1xn5A18 ARG 65 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1xn5A18 ARG 65 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1xn5A18 PRO 66 HA -2.67 0.13 0.43 -0.51 4.44 1.82 1xn5A18 PRO 66 HB2 -0.44 -0.02 0.14 -0.04 2.28 1.91 1xn5A18 PRO 66 HB3 -0.75 0.04 0.05 -0.04 2.02 1.32 1xn5A18 PRO 66 HG2 -0.44 0.01 0.06 -0.04 2.03 1.63 1xn5A18 PRO 66 HG3 -0.62 0.01 0.00 -0.04 2.03 1.39 1xn5A18 PRO 66 HD2 -0.55 0.13 0.11 -0.04 3.68 3.33 1xn5A18 PRO 66 HD3 -0.98 0.08 0.15 -0.04 3.65 2.86 1xn5A18 ILE 67 H -0.51 0.48 0.16 -0.55 8.25 7.83 1xn5A18 ILE 67 HA -0.12 0.41 0.87 -0.75 4.18 4.58 1xn5A18 ILE 67 HB -0.05 -0.03 0.04 -0.04 1.89 1.81 1xn5A18 ILE 67 HG12 -0.13 -0.09 -0.05 -0.04 1.49 1.17 1xn5A18 ILE 67 HG13 -0.22 0.22 0.07 -0.04 1.21 1.24 1xn5A18 ILE 67 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.67 1xn5A18 ILE 67 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 1xn5A18 LYS 68 H -0.06 0.35 0.28 -0.55 8.42 8.44 1xn5A18 LYS 68 HA -0.21 0.29 1.00 -0.75 4.32 4.64 1xn5A18 LYS 68 HB2 0.02 0.06 -0.08 -0.04 1.87 1.83 1xn5A18 LYS 68 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1xn5A18 LYS 68 HG2 0.00 -0.10 -0.24 -0.04 1.46 1.08 1xn5A18 LYS 68 HG3 -0.17 0.04 0.04 -0.04 1.46 1.33 1xn5A18 LYS 68 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 1xn5A18 LYS 68 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1xn5A18 LYS 68 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 1xn5A18 LYS 68 HE3 -0.07 0.05 -0.05 -0.04 2.99 2.87 1xn5A18 LEU 69 H -0.08 0.46 0.26 -0.55 8.37 8.46 1xn5A18 LEU 69 HA 0.18 0.17 0.74 -0.75 4.35 4.68 1xn5A18 LEU 69 HB2 0.50 0.04 -0.26 -0.04 1.64 1.88 1xn5A18 LEU 69 HB3 0.38 -0.04 0.05 -0.04 1.64 1.98 1xn5A18 LEU 69 HG 0.26 -0.02 0.01 -0.04 1.64 1.85 1xn5A18 LEU 69 HD13 0.06 0.01 0.16 -0.04 0.93 1.12 1xn5A18 LEU 69 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 1xn5A18 SER 70 H 0.13 0.62 0.45 -0.55 8.46 9.11 1xn5A18 SER 70 HA -0.01 0.29 1.08 -0.75 4.49 5.09 1xn5A18 SER 70 HB2 -0.03 0.02 -0.11 -0.04 3.95 3.79 1xn5A18 SER 70 HB3 0.03 -0.16 0.08 -0.04 3.93 3.84 1xn5A18 PHE 71 H -0.14 0.56 0.34 -0.55 8.34 8.54 1xn5A18 PHE 71 HA 0.16 -0.03 0.73 -0.75 4.62 4.73 1xn5A18 PHE 71 HB2 0.35 -0.03 0.02 -0.04 3.15 3.46 1xn5A18 PHE 71 HB3 0.12 0.00 -0.29 -0.04 3.06 2.85 1xn5A18 PHE 71 HD2 0.20 0.12 -0.20 -0.04 7.28 7.36 1xn5A18 PHE 71 HE2 0.09 0.01 -0.12 -0.04 7.38 7.31 1xn5A18 PHE 71 HZ -0.16 0.01 -0.09 -0.04 7.32 7.03 1xn5A18 THR 72 H 0.29 0.30 0.17 -0.55 8.28 8.49 1xn5A18 THR 72 HA 0.02 0.14 0.83 -0.75 4.39 4.63 1xn5A18 THR 72 HB 0.08 0.09 0.10 -0.04 4.32 4.55 1xn5A18 THR 72 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 1xn5A18 TRP 73 H 0.22 0.41 0.35 -0.55 7.97 8.40 1xn5A18 TRP 73 HA 0.09 0.18 0.79 -0.75 4.62 4.93 1xn5A18 TRP 73 HB2 0.47 0.04 -0.20 -0.04 3.23 3.50 1xn5A18 TRP 73 HB3 0.24 0.03 0.06 -0.04 3.23 3.52 1xn5A18 TRP 73 HD1 0.07 0.05 0.07 -0.04 7.22 7.36 1xn5A18 TRP 73 HE1 0.06 -0.02 -0.01 -0.04 10.20 10.18 1xn5A18 TRP 73 HE3 0.52 0.00 -0.09 -0.04 7.59 7.98 1xn5A18 TRP 73 HZ2 0.07 -0.02 -0.06 -0.04 7.44 7.38 1xn5A18 TRP 73 HZ3 0.48 -0.01 -0.08 -0.04 7.13 7.48 1xn5A18 TRP 73 HH2 0.16 -0.01 -0.06 -0.04 7.19 7.25 1xn5A18 ASP 74 H 0.24 0.29 0.14 -0.55 8.40 8.52 1xn5A18 ASP 74 HA -0.15 0.07 0.39 -0.75 4.63 4.18 1xn5A18 ASP 74 HB2 -0.48 0.20 -0.07 -0.04 2.71 2.31 1xn5A18 ASP 74 HB3 -0.41 -0.15 0.18 -0.04 2.70 2.29 1xn5A18 THR 75 H -0.18 0.18 0.10 -0.55 8.28 7.84 1xn5A18 THR 75 HA -0.07 0.22 0.86 -0.75 4.39 4.66 1xn5A18 THR 75 HB -0.06 0.03 0.16 -0.04 4.32 4.41 1xn5A18 THR 75 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.98 1xn5A18 ASP 76 H -0.20 0.09 -0.11 -0.55 8.40 7.63 1xn5A18 ASP 76 HA -0.16 0.24 0.91 -0.75 4.63 4.87 1xn5A18 ASP 76 HB2 -0.47 -0.06 0.04 -0.04 2.71 2.19 1xn5A18 ASP 76 HB3 -0.54 0.04 -0.08 -0.04 2.70 2.08 1xn5A18 GLY 77 H -0.05 -0.05 0.08 -0.55 8.43 7.85 1xn5A18 GLY 77 HA2 0.02 0.02 0.21 -0.51 4.01 3.75 1xn5A18 GLY 77 HA3 0.03 0.21 0.88 -0.51 4.01 4.62 1xn5A18 TRP 78 H 0.13 0.07 0.18 -0.55 7.97 7.81 1xn5A18 TRP 78 HA -0.24 0.36 1.09 -0.75 4.62 5.07 1xn5A18 TRP 78 HB2 -0.22 -0.03 0.17 -0.04 3.23 3.11 1xn5A18 TRP 78 HB3 -0.01 0.01 0.02 -0.04 3.23 3.21 1xn5A18 TRP 78 HD1 -0.38 -0.08 -0.70 -0.04 7.22 6.02 1xn5A18 TRP 78 HE1 -0.64 0.00 -0.02 -0.04 10.20 9.51 1xn5A18 TRP 78 HE3 0.04 0.00 -0.06 -0.04 7.59 7.52 1xn5A18 TRP 78 HZ2 -0.95 -0.07 -0.03 -0.04 7.44 6.34 1xn5A18 TRP 78 HZ3 0.21 -0.02 -0.07 -0.04 7.13 7.22 1xn5A18 TRP 78 HH2 -0.08 -0.08 -0.06 -0.04 7.19 6.93 1xn5A18 SER 79 H -0.03 0.36 0.21 -0.55 8.46 8.45 1xn5A18 SER 79 HA -0.04 0.23 1.11 -0.75 4.49 5.03 1xn5A18 SER 79 HB2 -0.06 -0.02 -0.07 -0.04 3.95 3.76 1xn5A18 SER 79 HB3 -0.07 0.01 0.00 -0.04 3.93 3.83 1xn5A18 VAL 80 H -0.48 0.40 0.30 -0.55 8.24 7.91 1xn5A18 VAL 80 HA -0.21 0.36 1.19 -0.75 4.13 4.72 1xn5A18 VAL 80 HB -0.40 -0.03 -0.01 -0.04 2.12 1.64 1xn5A18 VAL 80 HG13 -0.53 -0.01 0.05 -0.04 0.97 0.44 1xn5A18 VAL 80 HG23 -0.68 -0.01 -0.08 -0.04 0.95 0.13 1xn5A18 THR 81 H -0.31 0.44 0.34 -0.55 8.28 8.20 1xn5A18 THR 81 HA -0.33 0.18 1.25 -0.75 4.39 4.74 1xn5A18 THR 81 HB -0.12 -0.02 0.06 -0.04 4.32 4.20 1xn5A18 THR 81 HG23 -0.15 0.05 -0.03 -0.04 1.22 1.05 1xn5A18 PHE 82 H -0.11 0.83 0.45 -0.55 8.34 8.96 1xn5A18 PHE 82 HA -0.11 0.35 1.11 -0.75 4.62 5.22 1xn5A18 PHE 82 HB2 0.02 -0.05 0.08 -0.04 3.15 3.15 1xn5A18 PHE 82 HB3 -0.29 -0.01 -0.04 -0.04 3.06 2.68 1xn5A18 PHE 82 HD2 0.19 0.02 -0.09 -0.04 7.28 7.36 1xn5A18 PHE 82 HE2 0.53 -0.01 -0.11 -0.04 7.38 7.74 1xn5A18 PHE 82 HZ 0.65 -0.00 -0.11 -0.04 7.32 7.82 1xn5A18 HIS 83 H -0.04 0.62 0.34 -0.55 8.41 8.79 1xn5A18 HIS 83 HA -0.01 0.23 1.00 -0.75 4.63 5.09 1xn5A18 HIS 83 HB2 -0.04 -0.01 0.08 -0.04 3.26 3.25 1xn5A18 HIS 83 HB3 -0.05 0.00 -0.01 -0.04 3.20 3.10 1xn5A18 HIS 83 HD2 -0.03 -0.01 -0.18 -0.04 6.97 6.70 1xn5A18 HIS 83 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.64 1xn5A18 LEU 84 H 0.00 0.23 -0.05 -0.55 8.37 8.01 1xn5A18 LEU 84 HA -0.04 0.43 1.03 -0.75 4.35 5.01 1xn5A18 LEU 84 HB2 -0.05 -0.11 -0.24 -0.04 1.64 1.19 1xn5A18 LEU 84 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.50 1xn5A18 LEU 84 HG -0.14 0.09 -0.15 -0.04 1.64 1.40 1xn5A18 LEU 84 HD13 0.22 -0.01 -0.29 -0.04 0.93 0.81 1xn5A18 LEU 84 HD23 0.29 -0.00 -0.19 -0.04 0.89 0.94 1xn5A18 LYS 85 H -0.02 0.25 0.16 -0.55 8.42 8.26 1xn5A18 LYS 85 HA -0.07 0.08 0.58 -0.75 4.32 4.16 1xn5A18 LYS 85 HB2 -0.04 0.02 0.06 -0.04 1.87 1.86 1xn5A18 LYS 85 HB3 -0.04 0.24 0.02 -0.04 1.79 1.97 1xn5A18 LYS 85 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.17 1xn5A18 LYS 85 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1xn5A18 LYS 85 HD2 -0.05 0.04 -0.10 -0.04 1.69 1.54 1xn5A18 LYS 85 HD3 -0.04 0.01 -0.18 -0.04 1.68 1.43 1xn5A18 LYS 85 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1xn5A18 LYS 85 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1xn5A18 GLU 86 H -0.06 0.15 0.20 -0.55 8.60 8.35 1xn5A18 GLU 86 HA -0.01 -0.05 0.67 -0.75 4.29 4.15 1xn5A18 GLU 86 HB2 -0.04 -0.07 0.23 -0.04 2.09 2.17 1xn5A18 GLU 86 HB3 -0.03 0.05 0.13 -0.04 1.99 2.09 1xn5A18 GLU 86 HG2 -0.00 0.11 0.22 -0.04 2.34 2.62 1xn5A18 GLU 86 HG3 -0.01 -0.21 0.14 -0.04 2.34 2.22 1xn5A18 GLU 87 H -0.01 0.76 0.47 -0.55 8.60 9.28 1xn5A18 GLU 87 HA -0.02 0.22 0.88 -0.75 4.29 4.62 1xn5A18 GLU 87 HB2 -0.01 0.03 -0.14 -0.04 2.09 1.93 1xn5A18 GLU 87 HB3 -0.01 -0.12 -0.07 -0.04 1.99 1.75 1xn5A18 GLU 87 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 1xn5A18 GLU 87 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 1xn5A18 GLU 88 H -0.01 0.12 0.09 -0.55 8.60 8.25 1xn5A18 GLU 88 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1xn5A18 GLU 88 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 1xn5A18 GLU 88 HB3 -0.00 0.05 0.04 -0.04 1.99 2.03 1xn5A18 GLU 88 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1xn5A18 GLU 88 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1xn5A18 ASN 89 H -0.00 0.08 -0.14 -0.55 8.53 7.93 1xn5A18 ASN 89 HA 0.00 0.27 0.97 -0.75 4.76 5.24 1xn5A18 ASN 89 HB2 0.00 -0.04 0.10 -0.04 2.88 2.91 1xn5A18 ASN 89 HB3 0.01 0.00 0.21 -0.04 2.79 2.96 1xn5A18 ASN 89 HD21 0.00 -0.01 0.05 -0.04 7.03 7.02 1xn5A18 ASN 89 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1xn5A18 GLY 90 H 0.00 0.46 -0.17 -0.55 8.43 8.18 1xn5A18 GLY 90 HA2 0.02 -0.01 0.45 -0.51 4.01 3.95 1xn5A18 GLY 90 HA3 0.01 0.13 0.44 -0.51 4.01 4.08 1xn5A18 THR 91 H 0.03 0.58 0.35 -0.55 8.28 8.69 1xn5A18 THR 91 HA 0.01 0.04 1.07 -0.75 4.39 4.76 1xn5A18 THR 91 HB 0.07 0.07 -0.02 -0.04 4.32 4.40 1xn5A18 THR 91 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.17 1xn5A18 ILE 92 H 0.00 0.33 0.18 -0.55 8.25 8.21 1xn5A18 ILE 92 HA -0.04 0.21 1.04 -0.75 4.18 4.63 1xn5A18 ILE 92 HB -0.02 0.16 0.18 -0.04 1.89 2.18 1xn5A18 ILE 92 HG12 -0.02 -0.03 -0.13 -0.04 1.49 1.27 1xn5A18 ILE 92 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 1xn5A18 ILE 92 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 1xn5A18 ILE 92 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 1xn5A18 PHE 93 H 0.01 0.58 0.34 -0.55 8.34 8.72 1xn5A18 PHE 93 HA 0.02 0.24 1.01 -0.75 4.62 5.14 1xn5A18 PHE 93 HB2 -0.13 -0.06 -0.22 -0.04 3.15 2.70 1xn5A18 PHE 93 HB3 -0.22 0.01 0.10 -0.04 3.06 2.91 1xn5A18 PHE 93 HD2 0.01 -0.04 -0.34 -0.04 7.28 6.87 1xn5A18 PHE 93 HE2 0.01 -0.00 -0.19 -0.04 7.38 7.15 1xn5A18 PHE 93 HZ -0.54 -0.00 -0.14 -0.04 7.32 6.59 1xn5A18 THR 94 H -0.18 0.54 0.31 -0.55 8.28 8.41 1xn5A18 THR 94 HA 0.13 0.25 1.25 -0.75 4.39 5.28 1xn5A18 THR 94 HB 0.06 -0.04 0.18 -0.04 4.32 4.48 1xn5A18 THR 94 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1xn5A18 ILE 95 H 0.18 0.65 0.36 -0.55 8.25 8.89 1xn5A18 ILE 95 HA 0.19 0.21 1.05 -0.75 4.18 4.88 1xn5A18 ILE 95 HB 0.64 -0.01 -0.05 -0.04 1.89 2.43 1xn5A18 ILE 95 HG12 -0.33 -0.05 -0.05 -0.04 1.49 1.02 1xn5A18 ILE 95 HG13 -0.22 -0.01 -0.10 -0.04 1.21 0.83 1xn5A18 ILE 95 HG23 0.31 -0.02 -0.02 -0.04 0.93 1.15 1xn5A18 ILE 95 HD13 -0.34 -0.03 -0.25 -0.04 0.88 0.22 1xn5A18 VAL 96 H -0.21 0.31 0.26 -0.55 8.24 8.05 1xn5A18 VAL 96 HA -0.11 0.13 0.77 -0.75 4.13 4.17 1xn5A18 VAL 96 HB -0.09 0.02 0.16 -0.04 2.12 2.16 1xn5A18 VAL 96 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1xn5A18 VAL 96 HG23 0.01 -0.00 -0.28 -0.04 0.95 0.63 1xn5A18 HIS 97 H -0.09 0.20 -0.06 -0.55 8.41 7.91 1xn5A18 HIS 97 HA -0.22 0.28 1.06 -0.75 4.63 5.00 1xn5A18 HIS 97 HB2 -0.67 0.02 -0.13 -0.04 3.26 2.44 1xn5A18 HIS 97 HB3 -0.16 -0.06 0.04 -0.04 3.20 2.97 1xn5A18 HIS 97 HD2 -0.11 0.21 -0.09 -0.04 6.97 6.93 1xn5A18 HIS 97 HE1 0.92 -0.03 -0.09 -0.04 7.75 8.50 1xn5A18 SER 98 H -0.09 0.48 0.30 -0.55 8.46 8.60 1xn5A18 SER 98 HA 0.08 0.17 0.86 -0.75 4.49 4.84 1xn5A18 SER 98 HB2 -0.07 0.04 0.01 -0.04 3.95 3.89 1xn5A18 SER 98 HB3 -0.04 -0.05 0.14 -0.04 3.93 3.94 1xn5A18 GLY 99 H -0.05 0.08 0.17 -0.55 8.43 8.08 1xn5A18 GLY 99 HA2 -0.18 0.03 0.40 -0.51 4.01 3.75 1xn5A18 GLY 99 HA3 -0.49 0.33 0.94 -0.51 4.01 4.28 1xn5A18 TRP 100 H 0.06 0.14 0.20 -0.55 7.97 7.82 1xn5A18 TRP 100 HA -0.03 0.17 0.80 -0.75 4.62 4.80 1xn5A18 TRP 100 HB2 -0.17 0.13 -0.03 -0.04 3.23 3.12 1xn5A18 TRP 100 HB3 -0.10 -0.06 0.12 -0.04 3.23 3.15 1xn5A18 TRP 100 HD1 -0.39 -0.14 -0.32 -0.04 7.22 6.33 1xn5A18 TRP 100 HE1 -0.87 -0.04 -0.44 -0.04 10.20 8.81 1xn5A18 TRP 100 HE3 0.04 -0.04 0.02 -0.04 7.59 7.56 1xn5A18 TRP 100 HZ2 -0.61 -0.00 -0.13 -0.04 7.44 6.66 1xn5A18 TRP 100 HZ3 0.30 -0.09 -0.07 -0.04 7.13 7.22 1xn5A18 TRP 100 HH2 0.26 -0.04 -0.10 -0.04 7.19 7.28 1xn5A18 LYS 101 H 0.25 0.15 0.12 -0.55 8.42 8.38 1xn5A18 LYS 101 HA 0.06 0.24 0.89 -0.75 4.32 4.76 1xn5A18 LYS 101 HB2 0.09 0.04 0.05 -0.04 1.87 2.01 1xn5A18 LYS 101 HB3 0.05 -0.14 0.19 -0.04 1.79 1.85 1xn5A18 LYS 101 HG2 0.05 0.14 -0.19 -0.04 1.46 1.41 1xn5A18 LYS 101 HG3 0.09 -0.05 -0.38 -0.04 1.46 1.08 1xn5A18 LYS 101 HD2 0.05 0.01 -0.05 -0.04 1.69 1.65 1xn5A18 LYS 101 HD3 0.04 -0.06 0.00 -0.04 1.68 1.62 1xn5A18 LYS 101 HE2 0.02 0.06 -0.07 -0.04 2.99 2.95 1xn5A18 LYS 101 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1xn5A18 GLN 102 H 0.04 0.10 0.15 -0.55 8.47 8.21 1xn5A18 GLN 102 HA 0.00 0.05 0.43 -0.75 4.36 4.09 1xn5A18 GLN 102 HB2 0.02 0.02 0.16 -0.04 2.15 2.31 1xn5A18 GLN 102 HB3 0.01 -0.18 0.17 -0.04 2.02 1.98 1xn5A18 GLN 102 HG2 0.00 0.01 0.14 -0.04 2.40 2.50 1xn5A18 GLN 102 HG3 0.01 0.08 0.11 -0.04 2.39 2.55 1xn5A18 GLN 102 HE21 -0.00 -0.06 0.10 -0.04 6.97 6.97 1xn5A18 GLN 102 HE22 0.00 0.06 0.06 -0.04 7.69 7.77 1xn5A18 GLY 103 H -0.00 0.09 0.22 -0.55 8.43 8.19 1xn5A18 GLY 103 HA2 0.01 0.15 0.47 -0.51 4.01 4.14 1xn5A18 GLY 103 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1xn5A18 ASP 104 H 0.02 0.01 0.07 -0.55 8.40 7.95 1xn5A18 ASP 104 HA 0.03 0.06 0.38 -0.75 4.63 4.35 1xn5A18 ASP 104 HB2 0.02 -0.02 0.16 -0.04 2.71 2.82 1xn5A18 ASP 104 HB3 0.02 -0.05 0.08 -0.04 2.70 2.72 1xn5A18 THR 105 H 0.03 -0.07 -0.22 -0.55 8.28 7.47 1xn5A18 THR 105 HA 0.04 0.01 0.32 -0.75 4.39 4.01 1xn5A18 THR 105 HB 0.05 0.13 -0.02 -0.04 4.32 4.44 1xn5A18 THR 105 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 1xn5A18 LYS 106 H 0.04 0.11 0.19 -0.55 8.42 8.20 1xn5A18 LYS 106 HA 0.08 0.03 0.94 -0.75 4.32 4.61 1xn5A18 LYS 106 HB2 0.04 0.04 0.03 -0.04 1.87 1.95 1xn5A18 LYS 106 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.77 1xn5A18 LYS 106 HG2 0.05 0.02 -0.28 -0.04 1.46 1.21 1xn5A18 LYS 106 HG3 0.06 -0.07 -0.35 -0.04 1.46 1.07 1xn5A18 LYS 106 HD2 0.05 0.10 0.02 -0.04 1.69 1.81 1xn5A18 LYS 106 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.59 1xn5A18 LYS 106 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.87 1xn5A18 LYS 106 HE3 0.03 -0.06 -0.09 -0.04 2.99 2.84 1xn5A18 VAL 107 H 0.09 0.35 0.01 -0.55 8.24 8.13 1xn5A18 VAL 107 HA 0.06 0.19 0.78 -0.75 4.13 4.41 1xn5A18 VAL 107 HB 0.12 -0.00 0.19 -0.04 2.12 2.38 1xn5A18 VAL 107 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1xn5A18 VAL 107 HG23 0.28 0.01 -0.10 -0.04 0.95 1.10 1xn5A18 GLU 108 H -0.01 0.26 0.05 -0.55 8.60 8.36 1xn5A18 GLU 108 HA -0.00 0.10 0.37 -0.75 4.29 4.00 1xn5A18 GLU 108 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 1xn5A18 GLU 108 HB3 -0.04 0.02 0.19 -0.04 1.99 2.12 1xn5A18 GLU 108 HG2 -0.03 0.04 0.07 -0.04 2.34 2.38 1xn5A18 GLU 108 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1xn5A18 LYS 109 H -0.02 0.58 -0.12 -0.55 8.42 8.30 1xn5A18 LYS 109 HA -0.07 0.14 0.48 -0.75 4.32 4.12 1xn5A18 LYS 109 HB2 -0.26 0.02 -0.46 -0.04 1.87 1.13 1xn5A18 LYS 109 HB3 -0.34 -0.09 -0.05 -0.04 1.79 1.26 1xn5A18 LYS 109 HG2 -0.47 0.02 0.03 -0.04 1.46 1.01 1xn5A18 LYS 109 HG3 -0.32 0.05 0.05 -0.04 1.46 1.20 1xn5A18 LYS 109 HD2 -0.69 -0.06 -0.06 -0.04 1.69 0.85 1xn5A18 LYS 109 HD3 -1.03 -0.00 -0.07 -0.04 1.68 0.53 1xn5A18 LYS 109 HE2 -0.62 0.06 -0.00 -0.04 2.99 2.38 1xn5A18 LYS 109 HE3 -0.40 0.04 0.01 -0.04 2.99 2.59 1xn5A18 ALA 110 H -0.06 0.07 0.08 -0.55 8.40 7.94 1xn5A18 ALA 110 HA 0.08 0.16 0.56 -0.75 4.34 4.39 1xn5A18 ALA 110 HB3 0.08 -0.01 0.15 -0.04 1.41 1.59 1xn5A18 GLY 111 H 0.06 0.20 0.11 -0.55 8.43 8.26 1xn5A18 GLY 111 HA2 0.05 0.03 0.29 -0.51 4.01 3.88 1xn5A18 GLY 111 HA3 0.07 0.23 0.81 -0.51 4.01 4.60 1xn5A18 ALA 112 H 0.09 0.09 -0.05 -0.55 8.40 7.99 1xn5A18 ALA 112 HA 0.06 0.14 0.63 -0.75 4.34 4.43 1xn5A18 ALA 112 HB3 0.08 0.00 0.07 -0.04 1.41 1.52 1xn5A18 GLU 113 H 0.07 0.11 0.23 -0.55 8.60 8.46 1xn5A18 GLU 113 HA 0.08 0.09 0.50 -0.75 4.29 4.20 1xn5A18 GLU 113 HB2 0.06 -0.12 0.23 -0.04 2.09 2.22 1xn5A18 GLU 113 HB3 0.06 0.08 0.24 -0.04 1.99 2.33 1xn5A18 GLU 113 HG2 0.05 0.47 0.14 -0.04 2.34 2.96 1xn5A18 GLU 113 HG3 0.05 -0.05 0.13 -0.04 2.34 2.43 1xn5A18 SER 114 H 0.10 0.86 0.36 -0.55 8.46 9.23 1xn5A18 SER 114 HA 0.25 0.02 0.45 -0.75 4.49 4.45 1xn5A18 SER 114 HB2 0.16 0.03 -0.04 -0.04 3.95 4.06 1xn5A18 SER 114 HB3 0.11 0.20 0.12 -0.04 3.93 4.33 1xn5A18 ALA 115 H 0.08 0.20 -0.18 -0.55 8.40 7.95 1xn5A18 ALA 115 HA 0.07 0.15 0.57 -0.75 4.34 4.37 1xn5A18 ALA 115 HB3 0.04 0.06 0.06 -0.04 1.41 1.53 1xn5A18 VAL 116 H 0.08 0.06 -0.10 -0.55 8.24 7.72 1xn5A18 VAL 116 HA 0.05 0.09 0.37 -0.75 4.13 3.89 1xn5A18 VAL 116 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1xn5A18 VAL 116 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 1xn5A18 VAL 116 HG23 0.05 -0.00 0.07 -0.04 0.95 1.02 1xn5A18 VAL 117 H 0.13 0.60 -0.27 -0.55 8.24 8.15 1xn5A18 VAL 117 HA 0.16 0.02 0.39 -0.75 4.13 3.94 1xn5A18 VAL 117 HB 0.27 0.10 0.10 -0.04 2.12 2.55 1xn5A18 VAL 117 HG13 0.54 0.01 -0.15 -0.04 0.97 1.33 1xn5A18 VAL 117 HG23 0.19 -0.03 0.01 -0.04 0.95 1.08 1xn5A18 HIS 118 H 0.11 0.42 -0.35 -0.55 8.41 8.05 1xn5A18 HIS 118 HA -0.50 -0.00 0.34 -0.75 4.63 3.71 1xn5A18 HIS 118 HB2 -0.42 0.05 0.17 -0.04 3.26 3.03 1xn5A18 HIS 118 HB3 -0.14 0.07 0.32 -0.04 3.20 3.40 1xn5A18 HIS 118 HD2 -0.10 -0.04 -0.01 -0.04 6.97 6.77 1xn5A18 HIS 118 HE1 -0.21 0.05 -0.12 -0.04 7.75 7.42 1xn5A18 GLU 119 H -0.05 0.58 -0.15 -0.55 8.60 8.43 1xn5A18 GLU 119 HA -0.36 0.02 0.35 -0.75 4.29 3.55 1xn5A18 GLU 119 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1xn5A18 GLU 119 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1xn5A18 GLU 119 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.22 1xn5A18 GLU 119 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 1xn5A18 ARG 120 H 0.02 0.56 -0.15 -0.55 8.46 8.33 1xn5A18 ARG 120 HA 0.05 0.00 0.40 -0.75 4.34 4.04 1xn5A18 ARG 120 HB2 0.10 0.10 0.26 -0.04 1.90 2.31 1xn5A18 ARG 120 HB3 0.13 -0.02 0.04 -0.04 1.80 1.91 1xn5A18 ARG 120 HG2 0.06 -0.02 0.05 -0.04 1.67 1.72 1xn5A18 ARG 120 HG3 0.07 -0.01 0.01 -0.04 1.67 1.70 1xn5A18 ARG 120 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.23 1xn5A18 ARG 120 HD3 0.11 -0.03 -0.02 -0.04 3.22 3.24 1xn5A18 MET 121 H 0.14 0.91 0.14 -0.55 8.47 9.12 1xn5A18 MET 121 HA 0.25 -0.01 0.38 -0.75 4.52 4.39 1xn5A18 MET 121 HB2 0.26 0.15 0.06 -0.04 2.15 2.57 1xn5A18 MET 121 HB3 0.56 0.00 -0.08 -0.04 2.03 2.47 1xn5A18 MET 121 HG2 0.40 -0.05 0.03 -0.04 2.63 2.97 1xn5A18 MET 121 HG3 0.82 -0.01 -0.04 -0.04 2.56 3.29 1xn5A18 MET 121 HE3 0.67 0.00 -0.05 -0.04 2.10 2.69 1xn5A18 ASP 122 H -0.04 0.92 -0.03 -0.55 8.40 8.71 1xn5A18 ASP 122 HA 0.17 -0.03 0.33 -0.75 4.63 4.34 1xn5A18 ASP 122 HB2 -0.45 -0.00 0.08 -0.04 2.71 2.30 1xn5A18 ASP 122 HB3 -0.31 0.02 0.14 -0.04 2.70 2.51 1xn5A18 ARG 123 H 0.03 0.71 -0.24 -0.55 8.46 8.41 1xn5A18 ARG 123 HA 0.12 -0.03 0.42 -0.75 4.34 4.10 1xn5A18 ARG 123 HB2 0.06 0.19 0.29 -0.04 1.90 2.39 1xn5A18 ARG 123 HB3 0.07 -0.11 0.02 -0.04 1.80 1.73 1xn5A18 ARG 123 HG2 -0.01 0.03 0.12 -0.04 1.67 1.77 1xn5A18 ARG 123 HG3 0.02 -0.09 0.01 -0.04 1.67 1.56 1xn5A18 ARG 123 HD2 0.08 -0.04 0.06 -0.04 3.22 3.28 1xn5A18 ARG 123 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 1xn5A18 GLY 124 H 0.14 0.78 0.02 -0.55 8.43 8.84 1xn5A18 GLY 124 HA2 0.10 -0.04 0.41 -0.51 4.01 3.97 1xn5A18 GLY 124 HA3 0.11 0.04 0.32 -0.51 4.01 3.96 1xn5A18 TRP 125 H 0.39 1.05 -0.06 -0.55 7.97 8.80 1xn5A18 TRP 125 HA 0.27 -0.01 0.34 -0.75 4.62 4.46 1xn5A18 TRP 125 HB2 0.18 0.16 0.13 -0.04 3.23 3.66 1xn5A18 TRP 125 HB3 0.22 -0.01 -0.06 -0.04 3.23 3.34 1xn5A18 TRP 125 HD1 0.36 -0.04 -0.21 -0.04 7.22 7.29 1xn5A18 TRP 125 HE1 0.44 -0.03 -0.09 -0.04 10.20 10.48 1xn5A18 TRP 125 HE3 0.37 -0.02 -0.06 -0.04 7.59 7.83 1xn5A18 TRP 125 HZ2 0.01 -0.01 -0.09 -0.04 7.44 7.30 1xn5A18 TRP 125 HZ3 0.77 -0.01 -0.10 -0.04 7.13 7.75 1xn5A18 TRP 125 HH2 0.42 -0.01 -0.09 -0.04 7.19 7.47 1xn5A18 HIS 126 H 0.43 0.65 -0.11 -0.55 8.41 8.83 1xn5A18 HIS 126 HA 0.23 0.02 0.25 -0.75 4.63 4.38 1xn5A18 HIS 126 HB2 0.14 0.10 0.11 -0.04 3.26 3.58 1xn5A18 HIS 126 HB3 0.12 0.04 0.10 -0.04 3.20 3.42 1xn5A18 HIS 126 HD2 0.06 -0.02 -0.03 -0.04 6.97 6.93 1xn5A18 HIS 126 HE1 0.06 0.17 0.01 -0.04 7.75 7.94 1xn5A18 ASP 127 H 0.19 0.81 -0.07 -0.55 8.40 8.79 1xn5A18 ASP 127 HA -0.01 -0.05 0.33 -0.75 4.63 4.15 1xn5A18 ASP 127 HB2 0.10 0.11 0.21 -0.04 2.71 3.08 1xn5A18 ASP 127 HB3 0.05 -0.09 -0.01 -0.04 2.70 2.62 1xn5A18 LEU 128 H 0.16 0.96 -0.22 -0.55 8.37 8.72 1xn5A18 LEU 128 HA 0.10 -0.08 0.49 -0.75 4.35 4.10 1xn5A18 LEU 128 HB2 0.08 -0.04 0.09 -0.04 1.64 1.73 1xn5A18 LEU 128 HB3 0.15 0.16 0.22 -0.04 1.64 2.13 1xn5A18 LEU 128 HG 0.49 -0.06 -0.37 -0.04 1.64 1.66 1xn5A18 LEU 128 HD13 0.33 -0.01 -0.11 -0.04 0.93 1.10 1xn5A18 LEU 128 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1xn5A18 VAL 129 H 0.27 0.91 -0.06 -0.55 8.24 8.81 1xn5A18 VAL 129 HA -0.16 -0.02 0.57 -0.75 4.13 3.77 1xn5A18 VAL 129 HB 0.36 -0.02 -0.02 -0.04 2.12 2.40 1xn5A18 VAL 129 HG13 0.41 0.02 -0.11 -0.04 0.97 1.25 1xn5A18 VAL 129 HG23 -0.25 -0.03 -0.06 -0.04 0.95 0.57 1xn5A18 ASN 130 H 0.00 0.16 -0.98 -0.55 8.53 7.17 1xn5A18 ASN 130 HA 0.15 0.16 0.97 -0.75 4.76 5.29 1xn5A18 ASN 130 HB2 -0.07 0.07 0.22 -0.04 2.88 3.05 1xn5A18 ASN 130 HB3 -0.08 -0.10 0.00 -0.04 2.79 2.57 1xn5A18 ASN 130 HD21 -0.03 -0.05 0.09 -0.04 7.03 7.00 1xn5A18 ASN 130 HD22 -0.43 -0.04 0.01 -0.04 7.74 7.24 1xn5A18 GLU 131 H -0.07 0.44 0.23 -0.55 8.60 8.66 1xn5A18 GLU 131 HA -0.24 0.22 0.96 -0.75 4.29 4.48 1xn5A18 GLU 131 HB2 -0.06 -0.01 0.17 -0.04 2.09 2.15 1xn5A18 GLU 131 HB3 -0.09 0.02 0.04 -0.04 1.99 1.92 1xn5A18 GLU 131 HG2 -0.06 -0.07 -0.25 -0.04 2.34 1.92 1xn5A18 GLU 131 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 1xn5A18 ARG 132 H -0.05 0.22 0.23 -0.55 8.46 8.31 1xn5A18 ARG 132 HA -0.02 0.04 0.37 -0.75 4.34 3.98 1xn5A18 ARG 132 HB2 0.06 0.24 0.36 -0.04 1.90 2.52 1xn5A18 ARG 132 HB3 0.12 0.09 0.10 -0.04 1.80 2.06 1xn5A18 ARG 132 HG2 0.01 -0.11 0.15 -0.04 1.67 1.69 1xn5A18 ARG 132 HG3 0.05 0.02 0.09 -0.04 1.67 1.79 1xn5A18 ARG 132 HD2 0.05 0.00 0.05 -0.04 3.22 3.29 1xn5A18 ARG 132 HD3 0.09 0.11 0.09 -0.04 3.22 3.47 1xn5A18 LEU 133 H -0.16 0.57 -0.05 -0.55 8.37 8.18 1xn5A18 LEU 133 HA -0.38 0.08 0.36 -0.75 4.35 3.66 1xn5A18 LEU 133 HB2 -0.96 0.04 -0.02 -0.04 1.64 0.66 1xn5A18 LEU 133 HB3 -0.42 -0.02 -0.00 -0.04 1.64 1.15 1xn5A18 LEU 133 HG -0.45 -0.01 -0.47 -0.04 1.64 0.66 1xn5A18 LEU 133 HD13 -1.16 -0.01 -0.13 -0.04 0.93 -0.41 1xn5A18 LEU 133 HD23 -1.33 -0.00 -0.16 -0.04 0.89 -0.65 1xn5A18 ARG 134 H -0.68 0.09 -0.55 -0.55 8.46 6.76 1xn5A18 ARG 134 HA -1.11 -0.04 0.22 -0.75 4.34 2.66 1xn5A18 ARG 134 HB2 -1.78 0.26 0.09 -0.04 1.90 0.43 1xn5A18 ARG 134 HB3 -0.57 0.06 0.16 -0.04 1.80 1.42 1xn5A18 ARG 134 HG2 -0.44 -0.09 0.05 -0.04 1.67 1.15 1xn5A18 ARG 134 HG3 -0.78 -0.06 0.06 -0.04 1.67 0.86 1xn5A18 ARG 134 HD2 -0.25 0.01 0.02 -0.04 3.22 2.96 1xn5A18 ARG 134 HD3 -0.16 -0.05 -0.00 -0.04 3.22 2.97 1xn5A18 GLN 135 H -0.27 0.74 -0.45 -0.55 8.47 7.94 1xn5A18 GLN 135 HA -0.16 -0.02 0.48 -0.75 4.36 3.90 1xn5A18 GLN 135 HB2 -0.10 0.07 0.04 -0.04 2.15 2.12 1xn5A18 GLN 135 HB3 -0.05 0.05 -0.04 -0.04 2.02 1.93 1xn5A18 GLN 135 HG2 -0.06 0.00 0.06 -0.04 2.40 2.36 1xn5A18 GLN 135 HG3 -0.08 -0.04 -0.01 -0.04 2.39 2.21 1xn5A18 GLN 135 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.85 1xn5A18 GLN 135 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1xn5A18 ILE 136 H -0.22 0.50 -0.22 -0.55 8.25 7.76 1xn5A18 ILE 136 HA -0.35 0.02 0.35 -0.75 4.18 3.45 1xn5A18 ILE 136 HB -0.25 0.13 0.08 -0.04 1.89 1.81 1xn5A18 ILE 136 HG12 -0.09 0.21 0.17 -0.04 1.49 1.74 1xn5A18 ILE 136 HG13 0.08 -0.08 -0.06 -0.04 1.21 1.11 1xn5A18 ILE 136 HG23 -0.19 -0.02 0.01 -0.04 0.93 0.69 1xn5A18 ILE 136 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 1xn5A18 VAL 137 H -0.21 0.23 -0.61 -0.55 8.24 7.10 1xn5A18 VAL 137 HA -0.11 0.13 0.80 -0.75 4.13 4.20 1xn5A18 VAL 137 HB -0.04 -0.09 -0.03 -0.04 2.12 1.92 1xn5A18 VAL 137 HG13 -0.06 -0.03 -0.34 -0.04 0.97 0.50 1xn5A18 VAL 137 HG23 -0.11 0.02 -0.13 -0.04 0.95 0.69 1xn5A18 GLU 138 H -0.17 0.29 -0.04 -0.55 8.60 8.14 1xn5A18 GLU 138 HA -0.07 0.16 0.72 -0.75 4.29 4.35 1xn5A18 GLU 138 HB2 -0.15 0.11 0.03 -0.04 2.09 2.03 1xn5A18 GLU 138 HB3 -0.08 -0.08 0.07 -0.04 1.99 1.85 1xn5A18 GLU 138 HG2 -0.07 0.07 -0.12 -0.04 2.34 2.18 1xn5A18 GLU 138 HG3 -0.14 -0.01 0.02 -0.04 2.34 2.16