============================================================================= 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 3.380 5.517 9.403 -99.200 -91.000 TRP 21 1.040 12.930 -4.287 4.156 -99.200 -91.000 TRP6 21 1.020 11.951 -3.695 2.105 -99.200 -91.000 PHE 32 1.000 -0.217 -6.968 12.487 -99.200 -91.000 TRP 33 1.040 0.392 -2.742 6.019 -99.200 -91.000 TRP6 33 1.020 0.354 -1.641 3.945 -99.200 -91.000 PHE 34 1.000 -2.517 -5.761 0.068 -99.200 -91.000 HIS 45 0.900 6.498 -15.795 -3.786 -99.200 -91.000 HIS 46 0.900 4.835 -19.108 -7.383 -99.200 -91.000 PHE 47 1.000 2.113 -11.327 -4.110 -99.200 -91.000 HIS 48 0.900 -3.523 -17.292 -6.432 -99.200 -91.000 PHE 53 1.000 -15.586 -6.356 -6.055 -99.200 -91.000 PHE 71 1.000 1.209 -4.747 -3.905 -99.200 -91.000 TRP 73 1.040 -5.125 -6.817 -5.581 -99.200 -91.000 TRP6 73 1.020 -6.073 -5.081 -4.316 -99.200 -91.000 TRP 78 1.040 -6.657 0.587 -10.668 -99.200 -91.000 TRP6 78 1.020 -8.769 0.064 -9.785 -99.200 -91.000 PHE 82 1.000 3.215 -0.738 -0.905 -99.200 -91.000 HIS 83 0.900 8.854 4.138 -4.678 -99.200 -91.000 PHE 93 1.000 4.831 2.483 4.005 -99.200 -91.000 HIS 97 0.900 -3.405 1.987 -6.761 -99.200 -91.000 TRP 100 1.040 -5.986 5.411 -10.275 -99.200 -91.000 TRP6 100 1.020 -7.896 4.971 -8.982 -99.200 -91.000 HIS 118 0.900 -7.459 9.855 -7.688 -99.200 -91.000 TRP 125 1.040 -4.795 2.787 -2.176 -99.200 -91.000 TRP6 125 1.020 -3.203 1.222 -1.448 -99.200 -91.000 HIS 126 0.900 -2.131 10.167 3.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn5A17 MET 1 HA -0.03 -0.07 0.24 -0.75 4.52 3.91 1xn5A17 MET 1 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1xn5A17 MET 1 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.07 1xn5A17 MET 1 HG2 -0.02 -0.02 -0.23 -0.04 2.63 2.32 1xn5A17 MET 1 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.48 1xn5A17 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1xn5A17 THR 2 H -0.03 0.26 0.08 -0.55 8.28 8.04 1xn5A17 THR 2 HA -0.01 -0.12 0.46 -0.75 4.39 3.97 1xn5A17 THR 2 HB -0.01 0.24 0.14 -0.04 4.32 4.65 1xn5A17 THR 2 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 1xn5A17 ARG 3 H -0.00 -0.07 0.14 -0.55 8.46 7.98 1xn5A17 ARG 3 HA 0.01 -0.10 0.47 -0.75 4.34 3.97 1xn5A17 ARG 3 HB2 -0.01 0.24 -0.16 -0.04 1.90 1.94 1xn5A17 ARG 3 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 1xn5A17 ARG 3 HG2 0.02 0.05 -0.00 -0.04 1.67 1.69 1xn5A17 ARG 3 HG3 0.01 -0.12 0.02 -0.04 1.67 1.54 1xn5A17 ARG 3 HD2 0.00 -0.03 -0.18 -0.04 3.22 2.97 1xn5A17 ARG 3 HD3 0.00 0.06 -0.11 -0.04 3.22 3.14 1xn5A17 LEU 4 H 0.02 0.29 0.21 -0.55 8.37 8.33 1xn5A17 LEU 4 HA -0.15 0.24 0.96 -0.75 4.35 4.64 1xn5A17 LEU 4 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 1xn5A17 LEU 4 HB3 -0.40 0.06 0.01 -0.04 1.64 1.27 1xn5A17 LEU 4 HG -0.04 -0.24 -0.52 -0.04 1.64 0.81 1xn5A17 LEU 4 HD13 0.08 -0.00 -0.37 -0.04 0.93 0.59 1xn5A17 LEU 4 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 1xn5A17 PRO 5 HA -0.01 0.11 0.50 -0.51 4.44 4.53 1xn5A17 PRO 5 HB2 -0.02 0.04 0.19 -0.04 2.28 2.45 1xn5A17 PRO 5 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1xn5A17 PRO 5 HG2 -0.09 0.06 -0.00 -0.04 2.03 1.96 1xn5A17 PRO 5 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 1xn5A17 PRO 5 HD2 -0.35 0.05 0.13 -0.04 3.68 3.47 1xn5A17 PRO 5 HD3 -0.15 0.22 0.20 -0.04 3.65 3.87 1xn5A17 ASP 6 H 0.01 0.14 0.21 -0.55 8.40 8.20 1xn5A17 ASP 6 HA 0.02 0.24 0.97 -0.75 4.63 5.11 1xn5A17 ASP 6 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1xn5A17 ASP 6 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 1xn5A17 ILE 7 H -0.07 0.41 0.22 -0.55 8.25 8.26 1xn5A17 ILE 7 HA -0.09 0.12 0.48 -0.75 4.18 3.94 1xn5A17 ILE 7 HB -0.09 -0.03 0.19 -0.04 1.89 1.92 1xn5A17 ILE 7 HG12 -0.86 0.03 -0.05 -0.04 1.49 0.56 1xn5A17 ILE 7 HG13 -0.80 0.02 0.00 -0.04 1.21 0.39 1xn5A17 ILE 7 HG23 -0.09 0.01 -0.00 -0.04 0.93 0.80 1xn5A17 ILE 7 HD13 -0.58 0.02 -0.02 -0.04 0.88 0.26 1xn5A17 LYS 8 H -0.02 0.66 0.03 -0.55 8.42 8.53 1xn5A17 LYS 8 HA -0.00 0.33 0.94 -0.75 4.32 4.84 1xn5A17 LYS 8 HB2 0.01 -0.11 0.05 -0.04 1.87 1.78 1xn5A17 LYS 8 HB3 -0.00 0.00 0.16 -0.04 1.79 1.91 1xn5A17 LYS 8 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.14 1xn5A17 LYS 8 HG3 0.04 0.11 0.01 -0.04 1.46 1.57 1xn5A17 LYS 8 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 1xn5A17 LYS 8 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1xn5A17 LYS 8 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.85 1xn5A17 LYS 8 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 1xn5A17 LYS 9 H 0.03 0.63 0.43 -0.55 8.42 8.96 1xn5A17 LYS 9 HA -0.07 0.14 0.88 -0.75 4.32 4.52 1xn5A17 LYS 9 HB2 0.09 0.01 -0.03 -0.04 1.87 1.91 1xn5A17 LYS 9 HB3 -0.13 0.02 0.04 -0.04 1.79 1.68 1xn5A17 LYS 9 HG2 -0.09 0.10 -0.87 -0.04 1.46 0.57 1xn5A17 LYS 9 HG3 -0.04 -0.02 -0.21 -0.04 1.46 1.15 1xn5A17 LYS 9 HD2 -1.10 -0.01 0.01 -0.04 1.69 0.55 1xn5A17 LYS 9 HD3 -0.29 0.05 0.06 -0.04 1.68 1.46 1xn5A17 LYS 9 HE2 -0.10 -0.01 -0.08 -0.04 2.99 2.76 1xn5A17 LYS 9 HE3 -0.10 -0.02 -0.09 -0.04 2.99 2.75 1xn5A17 GLU 10 H 0.01 0.24 0.23 -0.55 8.60 8.53 1xn5A17 GLU 10 HA 0.09 0.29 1.13 -0.75 4.29 5.04 1xn5A17 GLU 10 HB2 0.03 -0.02 -0.12 -0.04 2.09 1.95 1xn5A17 GLU 10 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1xn5A17 GLU 10 HG2 0.02 0.22 0.05 -0.04 2.34 2.59 1xn5A17 GLU 10 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.17 1xn5A17 VAL 11 H -0.04 0.75 0.44 -0.55 8.24 8.85 1xn5A17 VAL 11 HA -0.11 0.12 0.89 -0.75 4.13 4.28 1xn5A17 VAL 11 HB -0.76 -0.03 0.06 -0.04 2.12 1.36 1xn5A17 VAL 11 HG13 -0.02 0.01 0.00 -0.04 0.97 0.92 1xn5A17 VAL 11 HG23 -0.28 0.03 0.03 -0.04 0.95 0.69 1xn5A17 ARG 12 H -0.29 0.24 0.19 -0.55 8.46 8.05 1xn5A17 ARG 12 HA -0.24 0.24 1.16 -0.75 4.34 4.75 1xn5A17 ARG 12 HB2 -0.08 -0.01 -0.08 -0.04 1.90 1.69 1xn5A17 ARG 12 HB3 -0.07 -0.01 0.12 -0.04 1.80 1.80 1xn5A17 ARG 12 HG2 -0.02 0.08 -0.29 -0.04 1.67 1.40 1xn5A17 ARG 12 HG3 -0.04 -0.03 -0.10 -0.04 1.67 1.46 1xn5A17 ARG 12 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.01 1xn5A17 ARG 12 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 1xn5A17 PHE 13 H -0.08 0.43 0.26 -0.55 8.34 8.39 1xn5A17 PHE 13 HA -0.04 0.22 0.99 -0.75 4.62 5.04 1xn5A17 PHE 13 HB2 -0.02 -0.03 -0.03 -0.04 3.15 3.03 1xn5A17 PHE 13 HB3 -0.06 0.05 -0.09 -0.04 3.06 2.93 1xn5A17 PHE 13 HD2 -0.09 0.04 -0.14 -0.04 7.28 7.05 1xn5A17 PHE 13 HE2 -0.41 0.13 -0.13 -0.04 7.38 6.93 1xn5A17 PHE 13 HZ -0.32 0.13 -0.54 -0.04 7.32 6.54 1xn5A17 ASN 14 H 0.12 0.22 0.12 -0.55 8.53 8.45 1xn5A17 ASN 14 HA 0.05 0.11 0.85 -0.75 4.76 5.02 1xn5A17 ASN 14 HB2 0.04 -0.00 0.19 -0.04 2.88 3.06 1xn5A17 ASN 14 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 1xn5A17 ASN 14 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1xn5A17 ASN 14 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1xn5A17 ALA 15 H 0.05 0.27 0.21 -0.55 8.40 8.39 1xn5A17 ALA 15 HA 0.02 0.12 0.34 -0.75 4.34 4.06 1xn5A17 ALA 15 HB3 0.02 0.04 -0.15 -0.04 1.41 1.28 1xn5A17 PRO 16 HA 0.03 0.12 0.59 -0.51 4.44 4.68 1xn5A17 PRO 16 HB2 0.04 -0.11 0.06 -0.04 2.28 2.23 1xn5A17 PRO 16 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 1xn5A17 PRO 16 HG2 0.02 0.02 0.11 -0.04 2.03 2.15 1xn5A17 PRO 16 HG3 0.02 0.13 0.08 -0.04 2.03 2.22 1xn5A17 PRO 16 HD2 0.01 0.16 0.19 -0.04 3.68 4.00 1xn5A17 PRO 16 HD3 0.01 0.21 0.18 -0.04 3.65 4.02 1xn5A17 ILE 17 H 0.04 0.28 0.20 -0.55 8.25 8.21 1xn5A17 ILE 17 HA 0.10 0.07 0.30 -0.75 4.18 3.89 1xn5A17 ILE 17 HB 0.02 0.06 0.15 -0.04 1.89 2.08 1xn5A17 ILE 17 HG12 0.00 0.01 -0.05 -0.04 1.49 1.40 1xn5A17 ILE 17 HG13 0.07 -0.01 0.02 -0.04 1.21 1.25 1xn5A17 ILE 17 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 1xn5A17 ILE 17 HD13 -0.08 0.03 -0.02 -0.04 0.88 0.78 1xn5A17 GLU 18 H 0.06 0.06 -0.50 -0.55 8.60 7.67 1xn5A17 GLU 18 HA 0.17 0.07 0.32 -0.75 4.29 4.10 1xn5A17 GLU 18 HB2 0.05 -0.04 0.05 -0.04 2.09 2.10 1xn5A17 GLU 18 HB3 0.06 0.08 -0.09 -0.04 1.99 2.00 1xn5A17 GLU 18 HG2 0.12 0.00 0.08 -0.04 2.34 2.51 1xn5A17 GLU 18 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1xn5A17 LYS 19 H 0.08 0.73 -0.27 -0.55 8.42 8.40 1xn5A17 LYS 19 HA 0.05 0.13 0.65 -0.75 4.32 4.39 1xn5A17 LYS 19 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 1xn5A17 LYS 19 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 1xn5A17 LYS 19 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1xn5A17 LYS 19 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1xn5A17 LYS 19 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1xn5A17 LYS 19 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 1xn5A17 LYS 19 HE2 -0.09 0.25 0.09 -0.04 2.99 3.20 1xn5A17 LYS 19 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1xn5A17 VAL 20 H 0.09 0.32 -0.08 -0.55 8.24 8.03 1xn5A17 VAL 20 HA 0.07 0.12 0.21 -0.75 4.13 3.78 1xn5A17 VAL 20 HB 0.16 -0.07 -0.05 -0.04 2.12 2.12 1xn5A17 VAL 20 HG13 0.28 0.02 -0.25 -0.04 0.97 0.98 1xn5A17 VAL 20 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 1xn5A17 TRP 21 H 0.28 0.88 -0.23 -0.55 7.97 8.35 1xn5A17 TRP 21 HA -0.00 0.03 0.25 -0.75 4.62 4.14 1xn5A17 TRP 21 HB2 -0.00 -0.05 0.02 -0.04 3.23 3.16 1xn5A17 TRP 21 HB3 0.01 0.05 0.05 -0.04 3.23 3.30 1xn5A17 TRP 21 HD1 0.01 0.04 -0.08 -0.04 7.22 7.14 1xn5A17 TRP 21 HE1 0.00 -0.00 -0.06 -0.04 10.20 10.10 1xn5A17 TRP 21 HE3 -0.03 0.02 -0.11 -0.04 7.59 7.42 1xn5A17 TRP 21 HZ2 0.01 -0.12 -0.19 -0.04 7.44 7.10 1xn5A17 TRP 21 HZ3 0.00 0.01 -0.20 -0.04 7.13 6.90 1xn5A17 TRP 21 HH2 0.03 0.01 -0.20 -0.04 7.19 6.99 1xn5A17 GLU 22 H 0.11 0.35 -0.35 -0.55 8.60 8.17 1xn5A17 GLU 22 HA -0.30 -0.01 0.28 -0.75 4.29 3.51 1xn5A17 GLU 22 HB2 0.03 0.29 0.23 -0.04 2.09 2.61 1xn5A17 GLU 22 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.88 1xn5A17 GLU 22 HG2 -0.08 -0.06 0.02 -0.04 2.34 2.18 1xn5A17 GLU 22 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1xn5A17 ALA 23 H 0.02 0.41 -0.73 -0.55 8.40 7.56 1xn5A17 ALA 23 HA 0.07 -0.05 0.42 -0.75 4.34 4.02 1xn5A17 ALA 23 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 1xn5A17 VAL 24 H -0.10 0.58 -0.53 -0.55 8.24 7.65 1xn5A17 VAL 24 HA 0.18 0.14 0.78 -0.75 4.13 4.47 1xn5A17 VAL 24 HB 0.07 -0.09 0.08 -0.04 2.12 2.14 1xn5A17 VAL 24 HG13 0.29 0.07 -0.23 -0.04 0.97 1.05 1xn5A17 VAL 24 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 1xn5A17 SER 25 H -0.26 0.23 -0.33 -0.55 8.46 7.55 1xn5A17 SER 25 HA -0.45 0.12 0.84 -0.75 4.49 4.24 1xn5A17 SER 25 HB2 -1.00 -0.06 -0.01 -0.04 3.95 2.84 1xn5A17 SER 25 HB3 -1.21 0.18 -0.22 -0.04 3.93 2.64 1xn5A17 THR 26 H -0.13 0.17 -0.14 -0.55 8.28 7.64 1xn5A17 THR 26 HA -0.12 0.26 0.78 -0.75 4.39 4.55 1xn5A17 THR 26 HB -0.04 -0.15 0.11 -0.04 4.32 4.20 1xn5A17 THR 26 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.82 1xn5A17 SER 27 H -0.07 0.23 0.16 -0.55 8.46 8.24 1xn5A17 SER 27 HA -0.10 0.08 0.55 -0.75 4.49 4.27 1xn5A17 SER 27 HB2 -0.05 -0.04 0.18 -0.04 3.95 4.00 1xn5A17 SER 27 HB3 -0.06 0.17 0.03 -0.04 3.93 4.03 1xn5A17 GLU 28 H -0.03 0.12 0.08 -0.55 8.60 8.23 1xn5A17 GLU 28 HA -0.08 0.11 0.35 -0.75 4.29 3.92 1xn5A17 GLU 28 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.11 1xn5A17 GLU 28 HB3 0.03 0.09 -0.09 -0.04 1.99 1.98 1xn5A17 GLU 28 HG2 -0.14 0.05 0.03 -0.04 2.34 2.23 1xn5A17 GLU 28 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.23 1xn5A17 GLY 29 H 0.04 -0.07 -0.52 -0.55 8.43 7.34 1xn5A17 GLY 29 HA2 0.35 0.13 0.42 -0.51 4.01 4.40 1xn5A17 GLY 29 HA3 0.14 0.07 0.22 -0.51 4.01 3.93 1xn5A17 LEU 30 H 0.00 0.19 -0.33 -0.55 8.37 7.69 1xn5A17 LEU 30 HA -0.19 0.18 0.58 -0.75 4.35 4.17 1xn5A17 LEU 30 HB2 -0.11 0.22 0.25 -0.04 1.64 1.96 1xn5A17 LEU 30 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.45 1xn5A17 LEU 30 HG 0.11 0.10 0.07 -0.04 1.64 1.89 1xn5A17 LEU 30 HD13 -0.11 -0.04 -0.24 -0.04 0.93 0.50 1xn5A17 LEU 30 HD23 -0.36 -0.03 -0.04 -0.04 0.89 0.43 1xn5A17 ALA 31 H -0.14 0.76 0.07 -0.55 8.40 8.54 1xn5A17 ALA 31 HA -0.36 -0.15 0.09 -0.75 4.34 3.17 1xn5A17 ALA 31 HB3 -0.19 -0.04 -0.18 -0.04 1.41 0.97 1xn5A17 PHE 32 H 0.09 0.06 -1.34 -0.55 8.34 6.60 1xn5A17 PHE 32 HA -0.01 -0.03 0.27 -0.75 4.62 4.09 1xn5A17 PHE 32 HB2 0.08 0.07 0.11 -0.04 3.15 3.36 1xn5A17 PHE 32 HB3 0.25 0.03 -0.05 -0.04 3.06 3.25 1xn5A17 PHE 32 HD2 0.03 -0.01 0.02 -0.04 7.28 7.29 1xn5A17 PHE 32 HE2 0.00 -0.06 -0.03 -0.04 7.38 7.25 1xn5A17 PHE 32 HZ -0.00 -0.05 -0.02 -0.04 7.32 7.20 1xn5A17 TRP 33 H -0.17 0.55 -0.34 -0.55 7.97 7.47 1xn5A17 TRP 33 HA 0.04 0.13 0.78 -0.75 4.62 4.81 1xn5A17 TRP 33 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.15 1xn5A17 TRP 33 HB3 -0.01 0.01 -0.22 -0.04 3.23 2.96 1xn5A17 TRP 33 HD1 0.04 0.14 0.07 -0.04 7.22 7.43 1xn5A17 TRP 33 HE1 0.01 0.24 -0.01 -0.04 10.20 10.41 1xn5A17 TRP 33 HE3 0.06 0.06 -0.23 -0.04 7.59 7.44 1xn5A17 TRP 33 HZ2 -0.14 -0.02 -0.03 -0.04 7.44 7.20 1xn5A17 TRP 33 HZ3 0.34 -0.01 -0.12 -0.04 7.13 7.29 1xn5A17 TRP 33 HH2 -0.33 -0.04 -0.08 -0.04 7.19 6.70 1xn5A17 PHE 34 H -1.39 0.57 0.20 -0.55 8.34 7.17 1xn5A17 PHE 34 HA -0.51 0.04 0.41 -0.75 4.62 3.81 1xn5A17 PHE 34 HB2 -1.85 -0.02 0.06 -0.04 3.15 1.31 1xn5A17 PHE 34 HB3 -1.07 -0.02 -0.10 -0.04 3.06 1.83 1xn5A17 PHE 34 HD2 -0.47 -0.00 -0.11 -0.04 7.28 6.66 1xn5A17 PHE 34 HE2 -0.62 -0.04 -0.13 -0.04 7.38 6.54 1xn5A17 PHE 34 HZ -0.92 -0.04 -0.13 -0.04 7.32 6.20 1xn5A17 MET 35 H -0.79 0.17 -0.11 -0.55 8.47 7.19 1xn5A17 MET 35 HA -0.47 0.19 0.34 -0.75 4.52 3.82 1xn5A17 MET 35 HB2 -1.94 -0.10 -0.36 -0.04 2.15 -0.30 1xn5A17 MET 35 HB3 -0.78 0.01 -0.09 -0.04 2.03 1.12 1xn5A17 MET 35 HG2 -0.34 -0.09 0.06 -0.04 2.63 2.23 1xn5A17 MET 35 HG3 -0.38 0.20 0.33 -0.04 2.56 2.67 1xn5A17 MET 35 HE3 -0.54 -0.05 -0.10 -0.04 2.10 1.38 1xn5A17 GLU 36 H -0.32 0.20 0.12 -0.55 8.60 8.05 1xn5A17 GLU 36 HA -0.20 0.03 0.43 -0.75 4.29 3.79 1xn5A17 GLU 36 HB2 -0.16 0.04 0.18 -0.04 2.09 2.11 1xn5A17 GLU 36 HB3 -0.11 0.00 0.03 -0.04 1.99 1.87 1xn5A17 GLU 36 HG2 -0.16 0.02 0.05 -0.04 2.34 2.20 1xn5A17 GLU 36 HG3 -0.14 0.07 0.08 -0.04 2.34 2.31 1xn5A17 ASN 37 H -0.10 0.24 0.31 -0.55 8.53 8.43 1xn5A17 ASN 37 HA 0.03 0.29 0.68 -0.75 4.76 5.01 1xn5A17 ASN 37 HB2 0.24 -0.13 0.15 -0.04 2.88 3.10 1xn5A17 ASN 37 HB3 0.02 0.17 -0.13 -0.04 2.79 2.80 1xn5A17 ASN 37 HD21 -0.19 0.46 0.10 -0.04 7.03 7.35 1xn5A17 ASN 37 HD22 -0.12 -0.05 0.22 -0.04 7.74 7.75 1xn5A17 ASP 38 H 0.28 0.24 0.10 -0.55 8.40 8.47 1xn5A17 ASP 38 HA 0.03 0.22 0.97 -0.75 4.63 5.11 1xn5A17 ASP 38 HB2 0.12 -0.03 0.01 -0.04 2.71 2.78 1xn5A17 ASP 38 HB3 0.17 -0.02 0.19 -0.04 2.70 3.00 1xn5A17 LEU 39 H -0.14 0.06 -0.10 -0.55 8.37 7.64 1xn5A17 LEU 39 HA -0.37 0.09 0.43 -0.75 4.35 3.74 1xn5A17 LEU 39 HB2 -1.27 0.05 -0.02 -0.04 1.64 0.36 1xn5A17 LEU 39 HB3 -0.38 0.05 -0.11 -0.04 1.64 1.15 1xn5A17 LEU 39 HG -0.36 -0.27 0.04 -0.04 1.64 1.01 1xn5A17 LEU 39 HD13 -0.50 0.04 -0.07 -0.04 0.93 0.36 1xn5A17 LEU 39 HD23 -0.24 0.08 -0.43 -0.04 0.89 0.26 1xn5A17 LYS 40 H -0.16 0.06 0.04 -0.55 8.42 7.81 1xn5A17 LYS 40 HA -0.15 0.18 0.60 -0.75 4.32 4.20 1xn5A17 LYS 40 HB2 -0.18 0.03 -0.20 -0.04 1.87 1.47 1xn5A17 LYS 40 HB3 -0.22 0.02 0.11 -0.04 1.79 1.67 1xn5A17 LYS 40 HG2 -0.10 0.02 0.12 -0.04 1.46 1.46 1xn5A17 LYS 40 HG3 -0.08 0.03 0.09 -0.04 1.46 1.46 1xn5A17 LYS 40 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1xn5A17 LYS 40 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 1xn5A17 LYS 40 HE2 -0.12 0.01 0.03 -0.04 2.99 2.87 1xn5A17 LYS 40 HE3 -0.07 0.00 0.04 -0.04 2.99 2.92 1xn5A17 ALA 41 H -0.20 0.02 -0.07 -0.55 8.40 7.60 1xn5A17 ALA 41 HA -0.12 -0.02 0.33 -0.75 4.34 3.78 1xn5A17 ALA 41 HB3 -0.20 0.05 0.03 -0.04 1.41 1.26 1xn5A17 GLU 42 H -0.06 0.05 -0.06 -0.55 8.60 7.99 1xn5A17 GLU 42 HA -0.01 0.18 0.75 -0.75 4.29 4.46 1xn5A17 GLU 42 HB2 -0.21 0.05 -0.34 -0.04 2.09 1.55 1xn5A17 GLU 42 HB3 -0.15 -0.05 -0.07 -0.04 1.99 1.68 1xn5A17 GLU 42 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1xn5A17 GLU 42 HG3 -0.05 0.10 0.18 -0.04 2.34 2.53 1xn5A17 THR 43 H 0.05 0.21 0.11 -0.55 8.28 8.10 1xn5A17 THR 43 HA 0.10 -0.02 0.35 -0.75 4.39 4.07 1xn5A17 THR 43 HB 0.07 -0.03 0.05 -0.04 4.32 4.37 1xn5A17 THR 43 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 1xn5A17 GLY 44 H 0.11 0.44 0.20 -0.55 8.43 8.63 1xn5A17 GLY 44 HA2 0.11 0.06 0.39 -0.51 4.01 4.06 1xn5A17 GLY 44 HA3 0.10 0.03 0.41 -0.51 4.01 4.04 1xn5A17 HIS 45 H 0.20 0.03 -0.35 -0.55 8.41 7.75 1xn5A17 HIS 45 HA -0.06 0.15 0.55 -0.75 4.63 4.52 1xn5A17 HIS 45 HB2 -0.03 0.08 -0.08 -0.04 3.26 3.20 1xn5A17 HIS 45 HB3 0.04 -0.09 0.08 -0.04 3.20 3.18 1xn5A17 HIS 45 HD2 -0.17 -0.26 -0.03 -0.04 6.97 6.46 1xn5A17 HIS 45 HE1 -0.20 0.02 0.04 -0.04 7.75 7.56 1xn5A17 HIS 46 H -0.96 0.20 0.12 -0.55 8.41 7.22 1xn5A17 HIS 46 HA -0.11 0.27 1.08 -0.75 4.63 5.12 1xn5A17 HIS 46 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.13 1xn5A17 HIS 46 HB3 -0.05 0.06 -0.02 -0.04 3.20 3.15 1xn5A17 HIS 46 HD2 0.06 0.12 0.02 -0.04 6.97 7.13 1xn5A17 HIS 46 HE1 0.08 -0.01 0.06 -0.04 7.75 7.83 1xn5A17 PHE 47 H -0.21 0.55 0.17 -0.55 8.34 8.31 1xn5A17 PHE 47 HA -0.13 0.17 0.96 -0.75 4.62 4.86 1xn5A17 PHE 47 HB2 -0.06 -0.23 -0.13 -0.04 3.15 2.69 1xn5A17 PHE 47 HB3 -0.27 0.13 -0.38 -0.04 3.06 2.50 1xn5A17 PHE 47 HD2 -0.10 -0.05 -0.20 -0.04 7.28 6.89 1xn5A17 PHE 47 HE2 0.02 -0.05 -0.25 -0.04 7.38 7.07 1xn5A17 PHE 47 HZ 0.20 0.06 -0.15 -0.04 7.32 7.39 1xn5A17 HIS 48 H 0.13 0.11 0.14 -0.55 8.41 8.25 1xn5A17 HIS 48 HA -0.10 0.14 0.78 -0.75 4.63 4.70 1xn5A17 HIS 48 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 1xn5A17 HIS 48 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.17 1xn5A17 HIS 48 HD2 0.00 0.01 -0.42 -0.04 6.97 6.52 1xn5A17 HIS 48 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1xn5A17 LEU 49 H 0.16 0.34 0.27 -0.55 8.37 8.59 1xn5A17 LEU 49 HA -0.02 0.24 0.89 -0.75 4.35 4.70 1xn5A17 LEU 49 HB2 -0.05 0.00 -0.17 -0.04 1.64 1.39 1xn5A17 LEU 49 HB3 0.04 -0.06 0.11 -0.04 1.64 1.69 1xn5A17 LEU 49 HG -0.33 0.09 -0.07 -0.04 1.64 1.29 1xn5A17 LEU 49 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.52 1xn5A17 LEU 49 HD23 -0.75 -0.03 -0.13 -0.04 0.89 -0.05 1xn5A17 GLN 50 H -0.09 0.38 -0.01 -0.55 8.47 8.20 1xn5A17 GLN 50 HA 0.00 0.14 0.85 -0.75 4.36 4.60 1xn5A17 GLN 50 HB2 -0.08 -0.04 0.14 -0.04 2.15 2.14 1xn5A17 GLN 50 HB3 -0.05 0.05 0.08 -0.04 2.02 2.07 1xn5A17 GLN 50 HG2 -0.02 -0.05 -0.27 -0.04 2.40 2.02 1xn5A17 GLN 50 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 1xn5A17 GLN 50 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1xn5A17 GLN 50 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1xn5A17 SER 51 H 0.08 0.27 -0.18 -0.55 8.46 8.08 1xn5A17 SER 51 HA -0.03 0.16 0.54 -0.75 4.49 4.42 1xn5A17 SER 51 HB2 0.31 -0.22 -0.02 -0.04 3.95 3.98 1xn5A17 SER 51 HB3 0.27 0.02 0.02 -0.04 3.93 4.18 1xn5A17 PRO 52 HA 0.04 0.13 0.50 -0.51 4.44 4.61 1xn5A17 PRO 52 HB2 0.10 0.03 0.04 -0.04 2.28 2.40 1xn5A17 PRO 52 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1xn5A17 PRO 52 HG2 0.12 0.03 0.03 -0.04 2.03 2.17 1xn5A17 PRO 52 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1xn5A17 PRO 52 HD2 0.17 0.07 0.17 -0.04 3.68 4.05 1xn5A17 PRO 52 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 1xn5A17 PHE 53 H 0.28 0.08 -0.39 -0.55 8.34 7.76 1xn5A17 PHE 53 HA 0.05 0.20 0.80 -0.75 4.62 4.92 1xn5A17 PHE 53 HB2 0.10 -0.05 -0.01 -0.04 3.15 3.15 1xn5A17 PHE 53 HB3 0.11 0.03 0.02 -0.04 3.06 3.18 1xn5A17 PHE 53 HD2 0.05 -0.01 0.01 -0.04 7.28 7.28 1xn5A17 PHE 53 HE2 0.03 -0.01 0.01 -0.04 7.38 7.36 1xn5A17 PHE 53 HZ 0.03 0.07 0.03 -0.04 7.32 7.41 1xn5A17 GLY 54 H 0.08 0.21 -0.55 -0.55 8.43 7.62 1xn5A17 GLY 54 HA2 0.02 0.02 0.30 -0.51 4.01 3.83 1xn5A17 GLY 54 HA3 0.03 0.17 0.67 -0.51 4.01 4.37 1xn5A17 PRO 55 HA 0.11 0.22 0.79 -0.51 4.44 5.05 1xn5A17 PRO 55 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1xn5A17 PRO 55 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1xn5A17 PRO 55 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1xn5A17 PRO 55 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1xn5A17 PRO 55 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1xn5A17 PRO 55 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 1xn5A17 SER 56 H 0.21 0.40 0.39 -0.55 8.46 8.91 1xn5A17 SER 56 HA 0.17 0.22 0.89 -0.75 4.49 5.01 1xn5A17 SER 56 HB2 0.46 0.02 -0.01 -0.04 3.95 4.37 1xn5A17 SER 56 HB3 0.37 -0.06 0.01 -0.04 3.93 4.20 1xn5A17 PRO 57 HA -0.30 0.04 0.60 -0.51 4.44 4.27 1xn5A17 PRO 57 HB2 -0.12 0.07 -0.08 -0.04 2.28 2.11 1xn5A17 PRO 57 HB3 -0.18 0.02 0.04 -0.04 2.02 1.86 1xn5A17 PRO 57 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1xn5A17 PRO 57 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 1xn5A17 PRO 57 HD2 0.09 0.02 0.22 -0.04 3.68 3.97 1xn5A17 PRO 57 HD3 0.13 0.20 0.20 -0.04 3.65 4.14 1xn5A17 CYS 58 H -0.50 0.39 0.32 -0.55 8.50 8.16 1xn5A17 CYS 58 HA -0.12 0.20 0.92 -0.75 4.58 4.82 1xn5A17 CYS 58 HB2 -1.89 0.09 0.07 -0.04 2.97 1.20 1xn5A17 CYS 58 HB3 -0.48 0.07 0.14 -0.04 2.97 2.66 1xn5A17 GLN 59 H 0.02 0.35 0.29 -0.55 8.47 8.59 1xn5A17 GLN 59 HA 0.17 0.21 0.86 -0.75 4.36 4.85 1xn5A17 GLN 59 HB2 0.00 0.05 -0.11 -0.04 2.15 2.05 1xn5A17 GLN 59 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.95 1xn5A17 GLN 59 HG2 0.10 -0.05 -0.14 -0.04 2.40 2.28 1xn5A17 GLN 59 HG3 0.16 -0.02 0.19 -0.04 2.39 2.68 1xn5A17 GLN 59 HE21 0.11 -0.06 -0.14 -0.04 6.97 6.84 1xn5A17 GLN 59 HE22 0.14 0.37 -0.41 -0.04 7.69 7.75 1xn5A17 VAL 60 H 0.32 0.30 0.25 -0.55 8.24 8.56 1xn5A17 VAL 60 HA 0.28 0.16 0.96 -0.75 4.13 4.77 1xn5A17 VAL 60 HB 0.17 -0.00 0.25 -0.04 2.12 2.49 1xn5A17 VAL 60 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.92 1xn5A17 VAL 60 HG23 0.09 -0.03 0.00 -0.04 0.95 0.98 1xn5A17 THR 61 H 0.13 0.30 0.22 -0.55 8.28 8.39 1xn5A17 THR 61 HA 0.08 0.18 0.93 -0.75 4.39 4.83 1xn5A17 THR 61 HB 0.05 0.03 0.04 -0.04 4.32 4.40 1xn5A17 THR 61 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1xn5A17 ASP 62 H 0.10 0.24 0.20 -0.55 8.40 8.39 1xn5A17 ASP 62 HA 0.08 0.11 0.57 -0.75 4.63 4.64 1xn5A17 ASP 62 HB2 0.07 -0.07 -0.20 -0.04 2.71 2.46 1xn5A17 ASP 62 HB3 0.08 0.03 -0.16 -0.04 2.70 2.60 1xn5A17 VAL 63 H 0.10 0.22 0.01 -0.55 8.24 8.02 1xn5A17 VAL 63 HA 0.21 0.26 0.73 -0.75 4.13 4.57 1xn5A17 VAL 63 HB 0.11 0.12 -0.03 -0.04 2.12 2.28 1xn5A17 VAL 63 HG13 0.07 -0.02 -0.31 -0.04 0.97 0.66 1xn5A17 VAL 63 HG23 0.11 0.04 -0.11 -0.04 0.95 0.95 1xn5A17 GLU 64 H 0.22 0.54 0.18 -0.55 8.60 9.00 1xn5A17 GLU 64 HA 0.18 0.08 0.72 -0.75 4.29 4.52 1xn5A17 GLU 64 HB2 0.08 0.02 -0.13 -0.04 2.09 2.02 1xn5A17 GLU 64 HB3 0.05 -0.01 0.14 -0.04 1.99 2.13 1xn5A17 GLU 64 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 1xn5A17 GLU 64 HG3 0.05 0.00 -0.06 -0.04 2.34 2.29 1xn5A17 ARG 65 H 0.34 0.13 0.08 -0.55 8.46 8.46 1xn5A17 ARG 65 HA -0.23 0.06 0.34 -0.75 4.34 3.75 1xn5A17 ARG 65 HB2 -0.15 0.04 -0.42 -0.04 1.90 1.34 1xn5A17 ARG 65 HB3 -0.39 0.05 -0.02 -0.04 1.80 1.39 1xn5A17 ARG 65 HG2 -0.12 0.00 0.07 -0.04 1.67 1.59 1xn5A17 ARG 65 HG3 -0.05 -0.01 -0.03 -0.04 1.67 1.54 1xn5A17 ARG 65 HD2 -0.23 0.03 -0.02 -0.04 3.22 2.96 1xn5A17 ARG 65 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.03 1xn5A17 PRO 66 HA -2.00 0.11 0.41 -0.51 4.44 2.45 1xn5A17 PRO 66 HB2 -0.40 -0.02 0.11 -0.04 2.28 1.92 1xn5A17 PRO 66 HB3 -0.49 0.03 0.03 -0.04 2.02 1.54 1xn5A17 PRO 66 HG2 -0.48 0.01 0.04 -0.04 2.03 1.56 1xn5A17 PRO 66 HG3 -0.73 0.02 -0.02 -0.04 2.03 1.27 1xn5A17 PRO 66 HD2 -0.68 0.13 0.10 -0.04 3.68 3.19 1xn5A17 PRO 66 HD3 -1.48 0.09 0.13 -0.04 3.65 2.35 1xn5A17 ILE 67 H -0.42 0.46 0.13 -0.55 8.25 7.87 1xn5A17 ILE 67 HA -0.13 0.41 0.87 -0.75 4.18 4.58 1xn5A17 ILE 67 HB -0.07 -0.03 0.03 -0.04 1.89 1.78 1xn5A17 ILE 67 HG12 -0.13 -0.09 -0.04 -0.04 1.49 1.19 1xn5A17 ILE 67 HG13 -0.23 0.19 0.00 -0.04 1.21 1.13 1xn5A17 ILE 67 HG23 -0.17 0.03 -0.10 -0.04 0.93 0.64 1xn5A17 ILE 67 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1xn5A17 LYS 68 H -0.03 0.36 0.23 -0.55 8.42 8.43 1xn5A17 LYS 68 HA 0.17 0.24 0.95 -0.75 4.32 4.93 1xn5A17 LYS 68 HB2 0.11 0.07 -0.07 -0.04 1.87 1.94 1xn5A17 LYS 68 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 1xn5A17 LYS 68 HG2 0.09 -0.08 -0.13 -0.04 1.46 1.30 1xn5A17 LYS 68 HG3 0.10 0.05 -0.24 -0.04 1.46 1.33 1xn5A17 LYS 68 HD2 0.29 0.06 -0.01 -0.04 1.69 1.99 1xn5A17 LYS 68 HD3 0.12 0.00 -0.03 -0.04 1.68 1.73 1xn5A17 LYS 68 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1xn5A17 LYS 68 HE3 0.08 -0.05 -0.10 -0.04 2.99 2.88 1xn5A17 LEU 69 H 0.02 0.64 0.30 -0.55 8.37 8.79 1xn5A17 LEU 69 HA 0.19 0.20 0.91 -0.75 4.35 4.89 1xn5A17 LEU 69 HB2 0.50 -0.01 -0.18 -0.04 1.64 1.90 1xn5A17 LEU 69 HB3 0.34 -0.02 0.05 -0.04 1.64 1.97 1xn5A17 LEU 69 HG 0.25 -0.01 -0.05 -0.04 1.64 1.78 1xn5A17 LEU 69 HD13 0.13 -0.02 0.15 -0.04 0.93 1.15 1xn5A17 LEU 69 HD23 0.24 0.04 -0.00 -0.04 0.89 1.12 1xn5A17 SER 70 H 0.12 0.70 0.46 -0.55 8.46 9.19 1xn5A17 SER 70 HA -0.07 0.20 1.02 -0.75 4.49 4.88 1xn5A17 SER 70 HB2 0.00 0.02 -0.16 -0.04 3.95 3.77 1xn5A17 SER 70 HB3 0.04 -0.15 0.05 -0.04 3.93 3.82 1xn5A17 PHE 71 H -0.21 0.55 0.34 -0.55 8.34 8.47 1xn5A17 PHE 71 HA 0.12 0.02 0.86 -0.75 4.62 4.88 1xn5A17 PHE 71 HB2 0.32 0.01 0.00 -0.04 3.15 3.45 1xn5A17 PHE 71 HB3 0.05 -0.02 -0.29 -0.04 3.06 2.77 1xn5A17 PHE 71 HD2 0.01 0.06 -0.23 -0.04 7.28 7.09 1xn5A17 PHE 71 HE2 -0.29 0.00 -0.12 -0.04 7.38 6.93 1xn5A17 PHE 71 HZ -0.30 0.01 -0.08 -0.04 7.32 6.92 1xn5A17 THR 72 H 0.22 0.67 0.41 -0.55 8.28 9.03 1xn5A17 THR 72 HA -0.02 0.10 0.90 -0.75 4.39 4.61 1xn5A17 THR 72 HB 0.05 0.09 0.11 -0.04 4.32 4.54 1xn5A17 THR 72 HG23 0.04 0.00 -0.01 -0.04 1.22 1.21 1xn5A17 TRP 73 H 0.19 0.39 0.37 -0.55 7.97 8.36 1xn5A17 TRP 73 HA 0.12 0.16 0.90 -0.75 4.62 5.05 1xn5A17 TRP 73 HB2 0.45 0.03 -0.14 -0.04 3.23 3.53 1xn5A17 TRP 73 HB3 0.18 -0.01 0.08 -0.04 3.23 3.44 1xn5A17 TRP 73 HD1 0.15 -0.06 0.00 -0.04 7.22 7.26 1xn5A17 TRP 73 HE1 0.15 0.01 -0.07 -0.04 10.20 10.24 1xn5A17 TRP 73 HE3 0.35 -0.01 -0.08 -0.04 7.59 7.81 1xn5A17 TRP 73 HZ2 0.12 -0.02 -0.07 -0.04 7.44 7.42 1xn5A17 TRP 73 HZ3 0.23 0.01 -0.09 -0.04 7.13 7.23 1xn5A17 TRP 73 HH2 0.08 0.01 -0.07 -0.04 7.19 7.16 1xn5A17 ASP 74 H 0.40 0.28 0.10 -0.55 8.40 8.63 1xn5A17 ASP 74 HA 0.04 0.06 0.37 -0.75 4.63 4.35 1xn5A17 ASP 74 HB2 -0.57 0.08 -0.45 -0.04 2.71 1.73 1xn5A17 ASP 74 HB3 -0.22 -0.18 0.16 -0.04 2.70 2.42 1xn5A17 THR 75 H -0.07 0.17 0.07 -0.55 8.28 7.90 1xn5A17 THR 75 HA -0.06 0.20 0.83 -0.75 4.39 4.60 1xn5A17 THR 75 HB -0.04 0.02 0.15 -0.04 4.32 4.41 1xn5A17 THR 75 HG23 -0.01 -0.02 -0.25 -0.04 1.22 0.91 1xn5A17 ASP 76 H -0.20 0.04 -0.03 -0.55 8.40 7.66 1xn5A17 ASP 76 HA -0.22 0.27 1.01 -0.75 4.63 4.93 1xn5A17 ASP 76 HB2 -0.34 -0.00 -0.01 -0.04 2.71 2.32 1xn5A17 ASP 76 HB3 -0.57 -0.03 0.04 -0.04 2.70 2.09 1xn5A17 GLY 77 H -0.26 -0.10 0.14 -0.55 8.43 7.66 1xn5A17 GLY 77 HA2 -0.15 0.01 0.25 -0.51 4.01 3.62 1xn5A17 GLY 77 HA3 -0.28 0.22 0.89 -0.51 4.01 4.33 1xn5A17 TRP 78 H -0.04 0.14 0.21 -0.55 7.97 7.73 1xn5A17 TRP 78 HA -0.31 0.34 1.06 -0.75 4.62 4.95 1xn5A17 TRP 78 HB2 -0.28 -0.08 0.09 -0.04 3.23 2.93 1xn5A17 TRP 78 HB3 -0.05 0.01 -0.01 -0.04 3.23 3.14 1xn5A17 TRP 78 HD1 -0.73 0.16 0.12 -0.04 7.22 6.73 1xn5A17 TRP 78 HE1 -1.52 -0.10 -0.21 -0.04 10.20 8.33 1xn5A17 TRP 78 HE3 -0.43 0.02 -0.07 -0.04 7.59 7.07 1xn5A17 TRP 78 HZ2 -0.63 -0.09 -0.07 -0.04 7.44 6.61 1xn5A17 TRP 78 HZ3 -0.32 0.02 -0.08 -0.04 7.13 6.71 1xn5A17 TRP 78 HH2 -0.21 -0.14 -0.05 -0.04 7.19 6.75 1xn5A17 SER 79 H 0.05 0.52 0.26 -0.55 8.46 8.75 1xn5A17 SER 79 HA -0.02 0.17 1.06 -0.75 4.49 4.95 1xn5A17 SER 79 HB2 -0.03 -0.02 -0.07 -0.04 3.95 3.79 1xn5A17 SER 79 HB3 -0.05 0.02 0.04 -0.04 3.93 3.90 1xn5A17 VAL 80 H -0.40 0.33 0.29 -0.55 8.24 7.92 1xn5A17 VAL 80 HA -0.12 0.28 1.24 -0.75 4.13 4.77 1xn5A17 VAL 80 HB -0.41 -0.06 0.02 -0.04 2.12 1.62 1xn5A17 VAL 80 HG13 -0.57 -0.00 0.07 -0.04 0.97 0.43 1xn5A17 VAL 80 HG23 -0.56 0.01 -0.02 -0.04 0.95 0.35 1xn5A17 THR 81 H -0.22 0.59 0.39 -0.55 8.28 8.49 1xn5A17 THR 81 HA -0.36 0.13 1.19 -0.75 4.39 4.60 1xn5A17 THR 81 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 1xn5A17 THR 81 HG23 -0.17 0.03 0.02 -0.04 1.22 1.07 1xn5A17 PHE 82 H -0.20 0.81 0.44 -0.55 8.34 8.84 1xn5A17 PHE 82 HA -0.10 0.29 1.12 -0.75 4.62 5.17 1xn5A17 PHE 82 HB2 0.04 -0.05 0.10 -0.04 3.15 3.20 1xn5A17 PHE 82 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.93 1xn5A17 PHE 82 HD2 0.18 0.06 -0.04 -0.04 7.28 7.45 1xn5A17 PHE 82 HE2 0.20 -0.01 -0.09 -0.04 7.38 7.44 1xn5A17 PHE 82 HZ 0.56 -0.00 -0.09 -0.04 7.32 7.74 1xn5A17 HIS 83 H 0.04 0.61 0.28 -0.55 8.41 8.81 1xn5A17 HIS 83 HA 0.03 0.15 0.87 -0.75 4.63 4.93 1xn5A17 HIS 83 HB2 0.02 -0.07 0.07 -0.04 3.26 3.24 1xn5A17 HIS 83 HB3 -0.01 0.10 0.03 -0.04 3.20 3.28 1xn5A17 HIS 83 HD2 0.02 0.17 0.20 -0.04 6.97 7.32 1xn5A17 HIS 83 HE1 0.01 -0.05 -0.14 -0.04 7.75 7.52 1xn5A17 LEU 84 H 0.00 0.15 -0.10 -0.55 8.37 7.87 1xn5A17 LEU 84 HA -0.11 0.39 1.04 -0.75 4.35 4.92 1xn5A17 LEU 84 HB2 -0.08 -0.14 -0.17 -0.04 1.64 1.21 1xn5A17 LEU 84 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 1xn5A17 LEU 84 HG -0.41 0.10 -0.12 -0.04 1.64 1.18 1xn5A17 LEU 84 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.66 1xn5A17 LEU 84 HD23 0.13 -0.01 -0.21 -0.04 0.89 0.76 1xn5A17 LYS 85 H -0.05 0.26 0.17 -0.55 8.42 8.25 1xn5A17 LYS 85 HA -0.08 0.08 0.58 -0.75 4.32 4.15 1xn5A17 LYS 85 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1xn5A17 LYS 85 HB3 -0.05 0.21 0.14 -0.04 1.79 2.06 1xn5A17 LYS 85 HG2 -0.02 0.06 -0.31 -0.04 1.46 1.14 1xn5A17 LYS 85 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.37 1xn5A17 LYS 85 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1xn5A17 LYS 85 HD3 -0.03 0.01 -0.12 -0.04 1.68 1.51 1xn5A17 LYS 85 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.84 1xn5A17 LYS 85 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.90 1xn5A17 GLU 86 H -0.06 0.16 0.21 -0.55 8.60 8.36 1xn5A17 GLU 86 HA -0.01 -0.04 0.74 -0.75 4.29 4.22 1xn5A17 GLU 86 HB2 -0.04 -0.07 0.23 -0.04 2.09 2.17 1xn5A17 GLU 86 HB3 -0.03 0.07 0.13 -0.04 1.99 2.11 1xn5A17 GLU 86 HG2 0.00 0.08 0.17 -0.04 2.34 2.56 1xn5A17 GLU 86 HG3 -0.01 -0.22 0.13 -0.04 2.34 2.20 1xn5A17 GLU 87 H -0.01 0.76 0.47 -0.55 8.60 9.28 1xn5A17 GLU 87 HA -0.02 0.23 0.90 -0.75 4.29 4.65 1xn5A17 GLU 87 HB2 -0.01 0.02 -0.07 -0.04 2.09 1.99 1xn5A17 GLU 87 HB3 -0.01 -0.13 0.02 -0.04 1.99 1.84 1xn5A17 GLU 87 HG2 -0.02 0.08 0.05 -0.04 2.34 2.41 1xn5A17 GLU 87 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.27 1xn5A17 GLU 88 H -0.01 0.11 0.10 -0.55 8.60 8.25 1xn5A17 GLU 88 HA -0.01 0.08 0.36 -0.75 4.29 3.96 1xn5A17 GLU 88 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 1xn5A17 GLU 88 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1xn5A17 GLU 88 HG2 -0.01 0.03 0.06 -0.04 2.34 2.39 1xn5A17 GLU 88 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.37 1xn5A17 ASN 89 H -0.00 0.09 -0.09 -0.55 8.53 7.98 1xn5A17 ASN 89 HA 0.00 0.28 0.98 -0.75 4.76 5.27 1xn5A17 ASN 89 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 1xn5A17 ASN 89 HB3 0.01 0.01 0.21 -0.04 2.79 2.98 1xn5A17 ASN 89 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1xn5A17 ASN 89 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1xn5A17 GLY 90 H 0.01 0.45 -0.26 -0.55 8.43 8.07 1xn5A17 GLY 90 HA2 0.03 0.04 0.46 -0.51 4.01 4.03 1xn5A17 GLY 90 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1xn5A17 THR 91 H 0.05 0.55 0.34 -0.55 8.28 8.67 1xn5A17 THR 91 HA 0.02 0.06 1.10 -0.75 4.39 4.81 1xn5A17 THR 91 HB 0.11 0.04 0.02 -0.04 4.32 4.45 1xn5A17 THR 91 HG23 0.06 0.01 -0.12 -0.04 1.22 1.12 1xn5A17 ILE 92 H -0.00 0.60 0.27 -0.55 8.25 8.57 1xn5A17 ILE 92 HA -0.03 0.16 0.93 -0.75 4.18 4.48 1xn5A17 ILE 92 HB -0.02 0.17 0.21 -0.04 1.89 2.21 1xn5A17 ILE 92 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 1xn5A17 ILE 92 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.09 1xn5A17 ILE 92 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1xn5A17 ILE 92 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1xn5A17 PHE 93 H 0.00 0.62 0.37 -0.55 8.34 8.78 1xn5A17 PHE 93 HA -0.01 0.20 1.06 -0.75 4.62 5.11 1xn5A17 PHE 93 HB2 -0.12 -0.06 -0.11 -0.04 3.15 2.81 1xn5A17 PHE 93 HB3 -0.26 -0.00 0.12 -0.04 3.06 2.87 1xn5A17 PHE 93 HD2 -0.02 -0.03 -0.38 -0.04 7.28 6.81 1xn5A17 PHE 93 HE2 -0.25 0.02 -0.18 -0.04 7.38 6.93 1xn5A17 PHE 93 HZ -0.66 0.00 -0.12 -0.04 7.32 6.50 1xn5A17 THR 94 H -0.02 0.58 0.33 -0.55 8.28 8.63 1xn5A17 THR 94 HA 0.18 0.24 1.22 -0.75 4.39 5.28 1xn5A17 THR 94 HB 0.16 0.01 0.14 -0.04 4.32 4.58 1xn5A17 THR 94 HG23 0.11 0.03 -0.03 -0.04 1.22 1.29 1xn5A17 ILE 95 H 0.18 0.79 0.45 -0.55 8.25 9.12 1xn5A17 ILE 95 HA 0.34 0.23 1.11 -0.75 4.18 5.10 1xn5A17 ILE 95 HB 0.45 0.01 -0.06 -0.04 1.89 2.24 1xn5A17 ILE 95 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.33 1xn5A17 ILE 95 HG13 -0.03 -0.00 -0.11 -0.04 1.21 1.03 1xn5A17 ILE 95 HG23 0.20 0.01 -0.01 -0.04 0.93 1.09 1xn5A17 ILE 95 HD13 -0.18 -0.07 -0.23 -0.04 0.88 0.35 1xn5A17 VAL 96 H 0.01 0.52 0.35 -0.55 8.24 8.57 1xn5A17 VAL 96 HA -0.00 0.15 0.86 -0.75 4.13 4.38 1xn5A17 VAL 96 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 1xn5A17 VAL 96 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1xn5A17 VAL 96 HG23 0.16 0.07 -0.32 -0.04 0.95 0.82 1xn5A17 HIS 97 H 0.01 0.19 -0.03 -0.55 8.41 8.03 1xn5A17 HIS 97 HA -0.16 0.26 1.03 -0.75 4.63 5.00 1xn5A17 HIS 97 HB2 -0.61 0.05 -0.18 -0.04 3.26 2.49 1xn5A17 HIS 97 HB3 -0.14 -0.08 0.07 -0.04 3.20 3.00 1xn5A17 HIS 97 HD2 0.17 -0.03 -0.11 -0.04 6.97 6.95 1xn5A17 HIS 97 HE1 -0.09 -0.03 -0.18 -0.04 7.75 7.40 1xn5A17 SER 98 H -0.02 0.57 0.32 -0.55 8.46 8.78 1xn5A17 SER 98 HA 0.29 0.16 0.88 -0.75 4.49 5.06 1xn5A17 SER 98 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 1xn5A17 SER 98 HB3 0.11 -0.06 0.16 -0.04 3.93 4.09 1xn5A17 GLY 99 H 0.20 0.06 0.24 -0.55 8.43 8.39 1xn5A17 GLY 99 HA2 0.05 0.01 0.38 -0.51 4.01 3.94 1xn5A17 GLY 99 HA3 0.05 0.29 1.00 -0.51 4.01 4.85 1xn5A17 TRP 100 H 0.41 -0.06 0.19 -0.55 7.97 7.97 1xn5A17 TRP 100 HA 0.32 0.19 0.79 -0.75 4.62 5.16 1xn5A17 TRP 100 HB2 0.12 0.12 0.07 -0.04 3.23 3.50 1xn5A17 TRP 100 HB3 0.19 -0.14 0.10 -0.04 3.23 3.33 1xn5A17 TRP 100 HD1 -0.04 -0.13 -0.07 -0.04 7.22 6.94 1xn5A17 TRP 100 HE1 -0.54 0.01 -0.30 -0.04 10.20 9.32 1xn5A17 TRP 100 HE3 0.28 -0.09 -0.03 -0.04 7.59 7.71 1xn5A17 TRP 100 HZ2 -0.25 0.03 -0.12 -0.04 7.44 7.06 1xn5A17 TRP 100 HZ3 0.14 -0.11 -0.11 -0.04 7.13 7.01 1xn5A17 TRP 100 HH2 -0.20 0.00 -0.19 -0.04 7.19 6.76 1xn5A17 LYS 101 H 0.40 0.03 0.06 -0.55 8.42 8.35 1xn5A17 LYS 101 HA 0.11 0.28 0.92 -0.75 4.32 4.88 1xn5A17 LYS 101 HB2 0.11 0.01 0.21 -0.04 1.87 2.15 1xn5A17 LYS 101 HB3 0.06 0.02 0.20 -0.04 1.79 2.02 1xn5A17 LYS 101 HG2 0.01 0.15 -0.25 -0.04 1.46 1.34 1xn5A17 LYS 101 HG3 0.09 -0.09 -0.09 -0.04 1.46 1.34 1xn5A17 LYS 101 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1xn5A17 LYS 101 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 1xn5A17 LYS 101 HE2 -0.12 0.08 -0.03 -0.04 2.99 2.88 1xn5A17 LYS 101 HE3 -0.17 -0.04 0.00 -0.04 2.99 2.74 1xn5A17 GLN 102 H 0.07 0.17 0.18 -0.55 8.47 8.34 1xn5A17 GLN 102 HA 0.05 0.16 0.78 -0.75 4.36 4.60 1xn5A17 GLN 102 HB2 0.04 0.11 0.09 -0.04 2.15 2.34 1xn5A17 GLN 102 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.95 1xn5A17 GLN 102 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1xn5A17 GLN 102 HG3 0.02 -0.06 0.15 -0.04 2.39 2.46 1xn5A17 GLN 102 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.80 1xn5A17 GLN 102 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 1xn5A17 GLY 103 H 0.02 0.13 0.06 -0.55 8.43 8.09 1xn5A17 GLY 103 HA2 0.03 -0.00 0.50 -0.51 4.01 4.03 1xn5A17 GLY 103 HA3 -0.01 0.16 0.29 -0.51 4.01 3.94 1xn5A17 ASP 104 H 0.04 0.24 -0.61 -0.55 8.40 7.52 1xn5A17 ASP 104 HA 0.03 0.02 0.37 -0.75 4.63 4.29 1xn5A17 ASP 104 HB2 0.01 0.01 -0.47 -0.04 2.71 2.22 1xn5A17 ASP 104 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 1xn5A17 THR 105 H 0.05 0.04 0.20 -0.55 8.28 8.03 1xn5A17 THR 105 HA 0.03 0.25 0.80 -0.75 4.39 4.71 1xn5A17 THR 105 HB 0.04 -0.14 -0.11 -0.04 4.32 4.07 1xn5A17 THR 105 HG23 0.05 0.00 0.07 -0.04 1.22 1.30 1xn5A17 LYS 106 H 0.06 -0.15 0.12 -0.55 8.42 7.89 1xn5A17 LYS 106 HA 0.07 -0.18 0.41 -0.75 4.32 3.88 1xn5A17 LYS 106 HB2 0.04 -0.01 -0.16 -0.04 1.87 1.70 1xn5A17 LYS 106 HB3 0.04 0.22 -0.15 -0.04 1.79 1.85 1xn5A17 LYS 106 HG2 0.05 0.13 -0.02 -0.04 1.46 1.57 1xn5A17 LYS 106 HG3 0.06 -0.02 -0.16 -0.04 1.46 1.30 1xn5A17 LYS 106 HD2 0.04 -0.05 -0.10 -0.04 1.69 1.54 1xn5A17 LYS 106 HD3 0.03 0.07 -0.10 -0.04 1.68 1.65 1xn5A17 LYS 106 HE2 0.05 -0.07 -0.12 -0.04 2.99 2.82 1xn5A17 LYS 106 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.89 1xn5A17 VAL 107 H 0.08 0.35 0.23 -0.55 8.24 8.35 1xn5A17 VAL 107 HA 0.05 0.25 1.01 -0.75 4.13 4.69 1xn5A17 VAL 107 HB 0.14 -0.09 0.19 -0.04 2.12 2.32 1xn5A17 VAL 107 HG13 0.12 0.01 -0.04 -0.04 0.97 1.02 1xn5A17 VAL 107 HG23 0.27 -0.04 -0.24 -0.04 0.95 0.90 1xn5A17 GLU 108 H -0.04 0.26 0.06 -0.55 8.60 8.34 1xn5A17 GLU 108 HA -0.00 0.16 0.61 -0.75 4.29 4.31 1xn5A17 GLU 108 HB2 -0.04 0.05 0.19 -0.04 2.09 2.26 1xn5A17 GLU 108 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 1xn5A17 GLU 108 HG2 -0.07 -0.00 0.10 -0.04 2.34 2.32 1xn5A17 GLU 108 HG3 -0.12 0.00 0.02 -0.04 2.34 2.19 1xn5A17 LYS 109 H 0.00 0.12 -0.82 -0.55 8.42 7.17 1xn5A17 LYS 109 HA -0.01 0.19 0.49 -0.75 4.32 4.24 1xn5A17 LYS 109 HB2 -0.23 0.10 -0.33 -0.04 1.87 1.37 1xn5A17 LYS 109 HB3 -0.20 -0.19 -0.01 -0.04 1.79 1.35 1xn5A17 LYS 109 HG2 -0.04 0.06 0.02 -0.04 1.46 1.46 1xn5A17 LYS 109 HG3 -0.22 0.00 -0.02 -0.04 1.46 1.19 1xn5A17 LYS 109 HD2 -0.17 -0.06 -0.09 -0.04 1.69 1.34 1xn5A17 LYS 109 HD3 -0.12 0.03 -0.29 -0.04 1.68 1.27 1xn5A17 LYS 109 HE2 -0.09 0.00 -0.05 -0.04 2.99 2.82 1xn5A17 LYS 109 HE3 -0.12 -0.02 -0.07 -0.04 2.99 2.73 1xn5A17 ALA 110 H 0.07 0.05 0.00 -0.55 8.40 7.97 1xn5A17 ALA 110 HA -0.04 0.12 0.33 -0.75 4.34 3.99 1xn5A17 ALA 110 HB3 0.18 -0.04 0.05 -0.04 1.41 1.57 1xn5A17 GLY 111 H 0.08 -0.11 0.02 -0.55 8.43 7.88 1xn5A17 GLY 111 HA2 0.06 0.06 0.24 -0.51 4.01 3.86 1xn5A17 GLY 111 HA3 0.07 0.27 0.90 -0.51 4.01 4.75 1xn5A17 ALA 112 H 0.08 0.16 0.28 -0.55 8.40 8.38 1xn5A17 ALA 112 HA 0.06 0.12 0.35 -0.75 4.34 4.12 1xn5A17 ALA 112 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1xn5A17 GLU 113 H 0.07 0.21 0.17 -0.55 8.60 8.50 1xn5A17 GLU 113 HA 0.08 0.04 0.55 -0.75 4.29 4.21 1xn5A17 GLU 113 HB2 0.06 0.00 0.15 -0.04 2.09 2.26 1xn5A17 GLU 113 HB3 0.06 -0.07 0.11 -0.04 1.99 2.04 1xn5A17 GLU 113 HG2 0.04 0.02 0.06 -0.04 2.34 2.43 1xn5A17 GLU 113 HG3 0.05 0.03 0.10 -0.04 2.34 2.48 1xn5A17 SER 114 H 0.12 0.12 0.18 -0.55 8.46 8.33 1xn5A17 SER 114 HA 0.31 0.14 0.39 -0.75 4.49 4.58 1xn5A17 SER 114 HB2 0.32 0.07 -0.07 -0.04 3.95 4.24 1xn5A17 SER 114 HB3 0.27 0.11 -0.02 -0.04 3.93 4.25 1xn5A17 ALA 115 H 0.06 0.05 -0.10 -0.55 8.40 7.86 1xn5A17 ALA 115 HA -0.06 0.17 0.38 -0.75 4.34 4.07 1xn5A17 ALA 115 HB3 -0.02 0.05 0.02 -0.04 1.41 1.42 1xn5A17 VAL 116 H 0.07 -0.04 -0.38 -0.55 8.24 7.33 1xn5A17 VAL 116 HA 0.05 0.15 0.43 -0.75 4.13 4.00 1xn5A17 VAL 116 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1xn5A17 VAL 116 HG13 0.06 0.02 -0.07 -0.04 0.97 0.94 1xn5A17 VAL 116 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1xn5A17 VAL 117 H 0.14 0.63 -0.11 -0.55 8.24 8.35 1xn5A17 VAL 117 HA 0.14 0.05 0.36 -0.75 4.13 3.93 1xn5A17 VAL 117 HB 0.35 0.00 0.09 -0.04 2.12 2.52 1xn5A17 VAL 117 HG13 0.36 -0.00 -0.11 -0.04 0.97 1.17 1xn5A17 VAL 117 HG23 0.16 -0.03 -0.15 -0.04 0.95 0.90 1xn5A17 HIS 118 H 0.15 0.80 -0.19 -0.55 8.41 8.63 1xn5A17 HIS 118 HA -0.57 -0.01 0.30 -0.75 4.63 3.60 1xn5A17 HIS 118 HB2 -0.61 -0.01 0.06 -0.04 3.26 2.66 1xn5A17 HIS 118 HB3 -0.23 0.03 0.14 -0.04 3.20 3.09 1xn5A17 HIS 118 HD2 -0.20 0.02 -0.48 -0.04 6.97 6.26 1xn5A17 HIS 118 HE1 -0.45 0.17 -0.29 -0.04 7.75 7.14 1xn5A17 GLU 119 H 0.09 0.43 -0.35 -0.55 8.60 8.22 1xn5A17 GLU 119 HA 0.11 0.03 0.41 -0.75 4.29 4.09 1xn5A17 GLU 119 HB2 0.05 0.08 0.18 -0.04 2.09 2.36 1xn5A17 GLU 119 HB3 0.05 -0.04 0.02 -0.04 1.99 1.98 1xn5A17 GLU 119 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1xn5A17 GLU 119 HG3 0.02 0.07 0.10 -0.04 2.34 2.49 1xn5A17 ARG 120 H 0.08 0.66 -0.04 -0.55 8.46 8.62 1xn5A17 ARG 120 HA 0.07 0.01 0.38 -0.75 4.34 4.04 1xn5A17 ARG 120 HB2 0.09 0.06 0.19 -0.04 1.90 2.20 1xn5A17 ARG 120 HB3 0.08 0.00 -0.02 -0.04 1.80 1.82 1xn5A17 ARG 120 HG2 0.06 -0.02 0.03 -0.04 1.67 1.70 1xn5A17 ARG 120 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.68 1xn5A17 ARG 120 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1xn5A17 ARG 120 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.17 1xn5A17 MET 121 H 0.13 0.85 0.07 -0.55 8.47 8.98 1xn5A17 MET 121 HA 0.09 0.01 0.31 -0.75 4.52 4.17 1xn5A17 MET 121 HB2 0.29 0.20 0.03 -0.04 2.15 2.63 1xn5A17 MET 121 HB3 0.46 0.01 -0.12 -0.04 2.03 2.33 1xn5A17 MET 121 HG2 0.06 -0.01 -0.01 -0.04 2.63 2.63 1xn5A17 MET 121 HG3 0.12 -0.06 -0.06 -0.04 2.56 2.52 1xn5A17 MET 121 HE3 -0.21 -0.01 -0.08 -0.04 2.10 1.76 1xn5A17 ASP 122 H 0.07 0.62 -0.30 -0.55 8.40 8.24 1xn5A17 ASP 122 HA 0.23 -0.01 0.34 -0.75 4.63 4.44 1xn5A17 ASP 122 HB2 -0.20 0.06 0.14 -0.04 2.71 2.67 1xn5A17 ASP 122 HB3 0.05 0.08 0.24 -0.04 2.70 3.03 1xn5A17 ARG 123 H 0.11 0.83 -0.03 -0.55 8.46 8.81 1xn5A17 ARG 123 HA 0.15 -0.04 0.39 -0.75 4.34 4.08 1xn5A17 ARG 123 HB2 0.08 0.23 0.28 -0.04 1.90 2.45 1xn5A17 ARG 123 HB3 0.08 -0.05 -0.00 -0.04 1.80 1.79 1xn5A17 ARG 123 HG2 0.09 -0.04 0.08 -0.04 1.67 1.75 1xn5A17 ARG 123 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 1xn5A17 ARG 123 HD2 0.06 -0.01 0.00 -0.04 3.22 3.22 1xn5A17 ARG 123 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 1xn5A17 GLY 124 H 0.10 0.70 -0.07 -0.55 8.43 8.61 1xn5A17 GLY 124 HA2 0.06 -0.04 0.38 -0.51 4.01 3.90 1xn5A17 GLY 124 HA3 0.02 0.05 0.27 -0.51 4.01 3.83 1xn5A17 TRP 125 H 0.30 0.51 -0.40 -0.55 7.97 7.83 1xn5A17 TRP 125 HA 0.16 0.02 0.42 -0.75 4.62 4.47 1xn5A17 TRP 125 HB2 0.09 0.12 0.24 -0.04 3.23 3.64 1xn5A17 TRP 125 HB3 0.14 -0.04 -0.04 -0.04 3.23 3.25 1xn5A17 TRP 125 HD1 0.13 -0.08 -0.31 -0.04 7.22 6.92 1xn5A17 TRP 125 HE1 -0.22 -0.06 -0.11 -0.04 10.20 9.78 1xn5A17 TRP 125 HE3 0.26 0.00 -0.03 -0.04 7.59 7.77 1xn5A17 TRP 125 HZ2 -0.05 -0.03 -0.09 -0.04 7.44 7.24 1xn5A17 TRP 125 HZ3 0.58 -0.00 -0.09 -0.04 7.13 7.57 1xn5A17 TRP 125 HH2 0.24 -0.02 -0.08 -0.04 7.19 7.30 1xn5A17 HIS 126 H 0.39 0.85 0.09 -0.55 8.41 9.20 1xn5A17 HIS 126 HA 0.17 0.05 0.31 -0.75 4.63 4.41 1xn5A17 HIS 126 HB2 0.12 0.03 0.06 -0.04 3.26 3.43 1xn5A17 HIS 126 HB3 0.10 0.02 0.12 -0.04 3.20 3.40 1xn5A17 HIS 126 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.91 1xn5A17 HIS 126 HE1 -0.01 0.16 -0.04 -0.04 7.75 7.82 1xn5A17 ASP 127 H 0.15 0.86 0.05 -0.55 8.40 8.91 1xn5A17 ASP 127 HA -0.06 -0.04 0.34 -0.75 4.63 4.11 1xn5A17 ASP 127 HB2 0.06 0.24 0.13 -0.04 2.71 3.10 1xn5A17 ASP 127 HB3 0.04 0.06 -0.00 -0.04 2.70 2.76 1xn5A17 LEU 128 H 0.12 0.45 -0.68 -0.55 8.37 7.71 1xn5A17 LEU 128 HA 0.08 -0.07 0.48 -0.75 4.35 4.09 1xn5A17 LEU 128 HB2 0.04 0.02 0.18 -0.04 1.64 1.84 1xn5A17 LEU 128 HB3 0.17 0.17 0.25 -0.04 1.64 2.19 1xn5A17 LEU 128 HG 0.55 -0.07 -0.20 -0.04 1.64 1.87 1xn5A17 LEU 128 HD13 0.30 -0.03 0.04 -0.04 0.93 1.19 1xn5A17 LEU 128 HD23 -0.10 0.00 -0.04 -0.04 0.89 0.72 1xn5A17 VAL 129 H 0.09 0.52 -0.52 -0.55 8.24 7.79 1xn5A17 VAL 129 HA -0.29 0.02 0.80 -0.75 4.13 3.91 1xn5A17 VAL 129 HB 0.10 0.05 -0.09 -0.04 2.12 2.15 1xn5A17 VAL 129 HG13 0.12 0.02 -0.02 -0.04 0.97 1.05 1xn5A17 VAL 129 HG23 -0.78 -0.03 -0.06 -0.04 0.95 0.05 1xn5A17 ASN 130 H -0.06 0.16 -0.35 -0.55 8.53 7.73 1xn5A17 ASN 130 HA -0.00 0.20 0.97 -0.75 4.76 5.18 1xn5A17 ASN 130 HB2 -0.28 0.13 -0.19 -0.04 2.88 2.50 1xn5A17 ASN 130 HB3 -0.11 -0.05 0.06 -0.04 2.79 2.65 1xn5A17 ASN 130 HD21 -0.07 -0.02 -0.01 -0.04 7.03 6.89 1xn5A17 ASN 130 HD22 -0.06 -0.02 -0.10 -0.04 7.74 7.53 1xn5A17 GLU 131 H -0.07 0.33 0.21 -0.55 8.60 8.53 1xn5A17 GLU 131 HA -0.12 0.25 1.00 -0.75 4.29 4.66 1xn5A17 GLU 131 HB2 -0.05 0.02 0.12 -0.04 2.09 2.14 1xn5A17 GLU 131 HB3 -0.06 0.03 0.03 -0.04 1.99 1.95 1xn5A17 GLU 131 HG2 -0.04 -0.03 -0.48 -0.04 2.34 1.75 1xn5A17 GLU 131 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.28 1xn5A17 ARG 132 H -0.05 0.25 0.20 -0.55 8.46 8.30 1xn5A17 ARG 132 HA -0.03 0.06 0.37 -0.75 4.34 3.99 1xn5A17 ARG 132 HB2 0.03 0.21 0.31 -0.04 1.90 2.41 1xn5A17 ARG 132 HB3 0.11 0.11 0.11 -0.04 1.80 2.09 1xn5A17 ARG 132 HG2 0.01 -0.12 0.14 -0.04 1.67 1.65 1xn5A17 ARG 132 HG3 0.04 0.02 0.09 -0.04 1.67 1.78 1xn5A17 ARG 132 HD2 0.05 0.07 0.07 -0.04 3.22 3.37 1xn5A17 ARG 132 HD3 0.08 0.08 0.10 -0.04 3.22 3.44 1xn5A17 LEU 133 H -0.23 0.28 -0.17 -0.55 8.37 7.71 1xn5A17 LEU 133 HA -0.41 0.13 0.40 -0.75 4.35 3.71 1xn5A17 LEU 133 HB2 -1.05 0.13 0.07 -0.04 1.64 0.76 1xn5A17 LEU 133 HB3 -0.60 -0.07 -0.06 -0.04 1.64 0.88 1xn5A17 LEU 133 HG -0.69 -0.05 -0.37 -0.04 1.64 0.49 1xn5A17 LEU 133 HD13 -0.99 0.00 -0.07 -0.04 0.93 -0.17 1xn5A17 LEU 133 HD23 -1.42 0.00 -0.14 -0.04 0.89 -0.71 1xn5A17 ARG 134 H -0.61 -0.00 -0.68 -0.55 8.46 6.62 1xn5A17 ARG 134 HA -1.47 -0.03 0.20 -0.75 4.34 2.28 1xn5A17 ARG 134 HB2 -0.56 0.23 -0.07 -0.04 1.90 1.46 1xn5A17 ARG 134 HB3 -0.32 0.08 0.09 -0.04 1.80 1.61 1xn5A17 ARG 134 HG2 -0.41 -0.12 0.10 -0.04 1.67 1.20 1xn5A17 ARG 134 HG3 -0.08 0.03 0.06 -0.04 1.67 1.64 1xn5A17 ARG 134 HD2 -0.14 0.02 -0.04 -0.04 3.22 3.02 1xn5A17 ARG 134 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.06 1xn5A17 GLN 135 H -0.29 0.66 -0.46 -0.55 8.47 7.84 1xn5A17 GLN 135 HA -0.18 -0.01 0.53 -0.75 4.36 3.95 1xn5A17 GLN 135 HB2 -0.12 0.15 0.10 -0.04 2.15 2.23 1xn5A17 GLN 135 HB3 -0.10 0.03 -0.06 -0.04 2.02 1.85 1xn5A17 GLN 135 HG2 -0.09 0.01 0.05 -0.04 2.40 2.32 1xn5A17 GLN 135 HG3 -0.08 -0.05 -0.03 -0.04 2.39 2.19 1xn5A17 GLN 135 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 1xn5A17 GLN 135 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.58 1xn5A17 ILE 136 H -0.30 0.35 -0.17 -0.55 8.25 7.58 1xn5A17 ILE 136 HA -0.52 0.02 0.32 -0.75 4.18 3.24 1xn5A17 ILE 136 HB -0.33 0.15 0.11 -0.04 1.89 1.77 1xn5A17 ILE 136 HG12 -0.15 0.23 0.13 -0.04 1.49 1.66 1xn5A17 ILE 136 HG13 0.07 -0.06 -0.09 -0.04 1.21 1.09 1xn5A17 ILE 136 HG23 -0.30 -0.01 0.00 -0.04 0.93 0.58 1xn5A17 ILE 136 HD13 -0.33 0.02 -0.12 -0.04 0.88 0.40 1xn5A17 VAL 137 H -0.29 0.12 -0.84 -0.55 8.24 6.68 1xn5A17 VAL 137 HA -0.14 0.14 0.84 -0.75 4.13 4.21 1xn5A17 VAL 137 HB -0.08 -0.09 -0.08 -0.04 2.12 1.83 1xn5A17 VAL 137 HG13 -0.12 0.01 -0.30 -0.04 0.97 0.51 1xn5A17 VAL 137 HG23 -0.25 0.02 -0.12 -0.04 0.95 0.56 1xn5A17 GLU 138 H -0.21 0.51 0.08 -0.55 8.60 8.43 1xn5A17 GLU 138 HA -0.08 0.13 0.57 -0.75 4.29 4.15 1xn5A17 GLU 138 HB2 -0.15 0.09 0.07 -0.04 2.09 2.06 1xn5A17 GLU 138 HB3 -0.08 -0.08 0.09 -0.04 1.99 1.87 1xn5A17 GLU 138 HG2 -0.09 0.01 -0.07 -0.04 2.34 2.16 1xn5A17 GLU 138 HG3 -0.15 0.01 0.07 -0.04 2.34 2.23