============================================================================= 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 3.433 5.703 9.646 -99.200 -91.000 TRP 21 1.040 13.061 -4.367 4.101 -99.200 -91.000 TRP6 21 1.020 12.046 -3.844 2.049 -99.200 -91.000 PHE 32 1.000 -0.507 -7.221 12.909 -99.200 -91.000 TRP 33 1.040 0.426 -2.933 6.616 -99.200 -91.000 TRP6 33 1.020 0.477 -1.891 4.512 -99.200 -91.000 PHE 34 1.000 -2.298 -5.842 0.442 -99.200 -91.000 HIS 45 0.900 6.590 -15.092 -3.980 -99.200 -91.000 HIS 46 0.900 3.571 -18.647 -7.076 -99.200 -91.000 PHE 47 1.000 1.878 -11.290 -4.139 -99.200 -91.000 HIS 48 0.900 -3.710 -17.953 -5.183 -99.200 -91.000 PHE 53 1.000 -15.336 -5.448 -5.687 -99.200 -91.000 PHE 71 1.000 0.580 -4.464 -4.151 -99.200 -91.000 TRP 73 1.040 -5.608 -5.552 -5.971 -99.200 -91.000 TRP6 73 1.020 -5.638 -4.174 -4.070 -99.200 -91.000 TRP 78 1.040 -7.384 0.315 -10.673 -99.200 -91.000 TRP6 78 1.020 -9.033 0.452 -9.006 -99.200 -91.000 PHE 82 1.000 3.105 -0.679 -0.441 -99.200 -91.000 HIS 83 0.900 9.683 4.511 -4.339 -99.200 -91.000 PHE 93 1.000 4.684 2.573 3.688 -99.200 -91.000 HIS 97 0.900 -3.809 2.212 -6.561 -99.200 -91.000 TRP 100 1.040 -6.404 5.958 -10.217 -99.200 -91.000 TRP6 100 1.020 -7.861 4.765 -8.815 -99.200 -91.000 HIS 118 0.900 -7.570 10.183 -7.485 -99.200 -91.000 TRP 125 1.040 -4.456 2.792 -2.112 -99.200 -91.000 TRP6 125 1.020 -2.965 1.164 -1.311 -99.200 -91.000 HIS 126 0.900 -1.948 10.185 3.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn5A5 MET 1 HA -0.01 -0.02 0.14 -0.75 4.52 3.88 1xn5A5 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 1xn5A5 MET 1 HB3 -0.01 -0.03 0.11 -0.04 2.03 2.07 1xn5A5 MET 1 HG2 -0.01 0.00 0.04 -0.04 2.63 2.63 1xn5A5 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.54 1xn5A5 MET 1 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.09 1xn5A5 THR 2 H -0.00 0.31 0.11 -0.55 8.28 8.15 1xn5A5 THR 2 HA -0.01 0.08 0.39 -0.75 4.39 4.10 1xn5A5 THR 2 HB -0.01 0.19 -0.30 -0.04 4.32 4.17 1xn5A5 THR 2 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 1xn5A5 ARG 3 H -0.01 0.01 0.11 -0.55 8.46 8.02 1xn5A5 ARG 3 HA -0.01 -0.18 0.33 -0.75 4.34 3.73 1xn5A5 ARG 3 HB2 0.01 0.15 -0.41 -0.04 1.90 1.61 1xn5A5 ARG 3 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1xn5A5 ARG 3 HG2 0.02 -0.17 -0.30 -0.04 1.67 1.18 1xn5A5 ARG 3 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.51 1xn5A5 ARG 3 HD2 0.06 0.11 -0.08 -0.04 3.22 3.27 1xn5A5 ARG 3 HD3 0.05 -0.18 0.02 -0.04 3.22 3.06 1xn5A5 LEU 4 H -0.01 0.15 0.07 -0.55 8.37 8.04 1xn5A5 LEU 4 HA -0.14 0.03 0.37 -0.75 4.35 3.86 1xn5A5 LEU 4 HB2 -0.09 -0.07 0.03 -0.04 1.64 1.47 1xn5A5 LEU 4 HB3 -0.49 0.13 0.06 -0.04 1.64 1.31 1xn5A5 LEU 4 HG -0.11 -0.05 -0.02 -0.04 1.64 1.41 1xn5A5 LEU 4 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 1xn5A5 LEU 4 HD23 -0.31 -0.00 0.05 -0.04 0.89 0.59 1xn5A5 PRO 5 HA -0.02 0.14 0.55 -0.51 4.44 4.60 1xn5A5 PRO 5 HB2 -0.01 0.12 0.01 -0.04 2.28 2.36 1xn5A5 PRO 5 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1xn5A5 PRO 5 HG2 -0.09 0.03 0.03 -0.04 2.03 1.97 1xn5A5 PRO 5 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 1xn5A5 PRO 5 HD2 -0.40 0.03 0.18 -0.04 3.68 3.45 1xn5A5 PRO 5 HD3 -0.17 0.09 0.21 -0.04 3.65 3.73 1xn5A5 ASP 6 H 0.01 0.10 0.18 -0.55 8.40 8.15 1xn5A5 ASP 6 HA 0.10 0.09 0.52 -0.75 4.63 4.58 1xn5A5 ASP 6 HB2 0.00 0.01 -0.05 -0.04 2.71 2.64 1xn5A5 ASP 6 HB3 0.01 0.01 0.09 -0.04 2.70 2.78 1xn5A5 ILE 7 H 0.12 0.68 0.33 -0.55 8.25 8.83 1xn5A5 ILE 7 HA -0.00 0.13 0.53 -0.75 4.18 4.08 1xn5A5 ILE 7 HB 0.11 -0.01 0.23 -0.04 1.89 2.19 1xn5A5 ILE 7 HG12 -0.47 0.01 -0.03 -0.04 1.49 0.96 1xn5A5 ILE 7 HG13 0.01 0.08 -0.02 -0.04 1.21 1.24 1xn5A5 ILE 7 HG23 -0.06 -0.01 0.00 -0.04 0.93 0.82 1xn5A5 ILE 7 HD13 -0.14 0.01 -0.04 -0.04 0.88 0.67 1xn5A5 LYS 8 H -0.02 0.56 0.01 -0.55 8.42 8.42 1xn5A5 LYS 8 HA -0.04 0.31 0.89 -0.75 4.32 4.72 1xn5A5 LYS 8 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.76 1xn5A5 LYS 8 HB3 -0.03 0.00 0.15 -0.04 1.79 1.88 1xn5A5 LYS 8 HG2 -0.03 -0.02 -0.33 -0.04 1.46 1.04 1xn5A5 LYS 8 HG3 -0.02 0.09 -0.02 -0.04 1.46 1.47 1xn5A5 LYS 8 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1xn5A5 LYS 8 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 1xn5A5 LYS 8 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.81 1xn5A5 LYS 8 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1xn5A5 LYS 9 H -0.02 0.70 0.45 -0.55 8.42 9.00 1xn5A5 LYS 9 HA -0.12 0.18 0.93 -0.75 4.32 4.56 1xn5A5 LYS 9 HB2 -0.03 0.02 -0.06 -0.04 1.87 1.77 1xn5A5 LYS 9 HB3 0.06 0.02 -0.01 -0.04 1.79 1.83 1xn5A5 LYS 9 HG2 -0.94 -0.03 -0.01 -0.04 1.46 0.44 1xn5A5 LYS 9 HG3 -0.68 0.00 0.12 -0.04 1.46 0.86 1xn5A5 LYS 9 HD2 -0.15 0.26 -0.48 -0.04 1.69 1.28 1xn5A5 LYS 9 HD3 -0.11 -0.01 -0.30 -0.04 1.68 1.22 1xn5A5 LYS 9 HE2 -0.11 -0.05 -0.10 -0.04 2.99 2.69 1xn5A5 LYS 9 HE3 -0.19 -0.00 -0.07 -0.04 2.99 2.69 1xn5A5 GLU 10 H 0.07 0.27 0.24 -0.55 8.60 8.63 1xn5A5 GLU 10 HA 0.14 0.28 1.03 -0.75 4.29 4.98 1xn5A5 GLU 10 HB2 0.03 0.02 -0.18 -0.04 2.09 1.92 1xn5A5 GLU 10 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 1xn5A5 GLU 10 HG2 0.05 0.25 0.05 -0.04 2.34 2.65 1xn5A5 GLU 10 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 1xn5A5 VAL 11 H 0.05 0.86 0.50 -0.55 8.24 9.09 1xn5A5 VAL 11 HA -0.10 0.12 0.92 -0.75 4.13 4.32 1xn5A5 VAL 11 HB -0.49 -0.03 0.18 -0.04 2.12 1.73 1xn5A5 VAL 11 HG13 0.07 0.03 -0.06 -0.04 0.97 0.97 1xn5A5 VAL 11 HG23 -0.33 -0.01 -0.06 -0.04 0.95 0.50 1xn5A5 ARG 12 H -0.39 0.25 0.23 -0.55 8.46 8.00 1xn5A5 ARG 12 HA -0.30 0.25 1.17 -0.75 4.34 4.70 1xn5A5 ARG 12 HB2 -0.10 -0.00 -0.07 -0.04 1.90 1.69 1xn5A5 ARG 12 HB3 -0.09 -0.01 0.10 -0.04 1.80 1.75 1xn5A5 ARG 12 HG2 -0.04 0.06 -0.22 -0.04 1.67 1.43 1xn5A5 ARG 12 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.49 1xn5A5 ARG 12 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1xn5A5 ARG 12 HD3 -0.02 0.00 -0.07 -0.04 3.22 3.09 1xn5A5 PHE 13 H -0.08 0.52 0.30 -0.55 8.34 8.52 1xn5A5 PHE 13 HA -0.02 0.19 0.90 -0.75 4.62 4.94 1xn5A5 PHE 13 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 1xn5A5 PHE 13 HB3 -0.04 0.03 -0.06 -0.04 3.06 2.95 1xn5A5 PHE 13 HD2 -0.07 0.05 -0.08 -0.04 7.28 7.14 1xn5A5 PHE 13 HE2 -0.28 0.12 -0.09 -0.04 7.38 7.10 1xn5A5 PHE 13 HZ -0.20 0.11 -0.45 -0.04 7.32 6.74 1xn5A5 ASN 14 H 0.13 0.21 0.12 -0.55 8.53 8.45 1xn5A5 ASN 14 HA 0.06 0.10 0.83 -0.75 4.76 4.99 1xn5A5 ASN 14 HB2 0.05 -0.01 0.19 -0.04 2.88 3.07 1xn5A5 ASN 14 HB3 0.03 0.03 0.15 -0.04 2.79 2.95 1xn5A5 ASN 14 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1xn5A5 ASN 14 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 1xn5A5 ALA 15 H 0.06 0.26 0.25 -0.55 8.40 8.42 1xn5A5 ALA 15 HA 0.03 0.13 0.38 -0.75 4.34 4.12 1xn5A5 ALA 15 HB3 0.03 0.01 -0.23 -0.04 1.41 1.18 1xn5A5 PRO 16 HA 0.04 0.13 0.61 -0.51 4.44 4.70 1xn5A5 PRO 16 HB2 0.04 -0.11 0.07 -0.04 2.28 2.24 1xn5A5 PRO 16 HB3 0.03 0.13 0.11 -0.04 2.02 2.25 1xn5A5 PRO 16 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 1xn5A5 PRO 16 HG3 0.02 0.13 0.09 -0.04 2.03 2.24 1xn5A5 PRO 16 HD2 0.02 0.15 0.21 -0.04 3.68 4.03 1xn5A5 PRO 16 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 1xn5A5 ILE 17 H 0.04 0.27 0.21 -0.55 8.25 8.23 1xn5A5 ILE 17 HA 0.11 0.08 0.32 -0.75 4.18 3.94 1xn5A5 ILE 17 HB 0.03 0.05 0.16 -0.04 1.89 2.08 1xn5A5 ILE 17 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 1xn5A5 ILE 17 HG13 0.08 -0.02 0.06 -0.04 1.21 1.29 1xn5A5 ILE 17 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.93 1xn5A5 ILE 17 HD13 -0.07 0.04 0.01 -0.04 0.88 0.81 1xn5A5 GLU 18 H 0.07 0.06 -0.44 -0.55 8.60 7.74 1xn5A5 GLU 18 HA 0.21 0.09 0.35 -0.75 4.29 4.18 1xn5A5 GLU 18 HB2 0.06 -0.03 0.06 -0.04 2.09 2.13 1xn5A5 GLU 18 HB3 0.07 0.07 -0.08 -0.04 1.99 2.01 1xn5A5 GLU 18 HG2 0.15 -0.00 0.08 -0.04 2.34 2.53 1xn5A5 GLU 18 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 1xn5A5 LYS 19 H 0.09 0.65 -0.28 -0.55 8.42 8.32 1xn5A5 LYS 19 HA 0.06 0.12 0.62 -0.75 4.32 4.37 1xn5A5 LYS 19 HB2 0.04 -0.06 0.10 -0.04 1.87 1.90 1xn5A5 LYS 19 HB3 0.04 0.04 0.11 -0.04 1.79 1.93 1xn5A5 LYS 19 HG2 -0.00 0.03 -0.13 -0.04 1.46 1.31 1xn5A5 LYS 19 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1xn5A5 LYS 19 HD2 0.00 -0.05 0.05 -0.04 1.69 1.64 1xn5A5 LYS 19 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1xn5A5 LYS 19 HE2 -0.05 0.10 0.02 -0.04 2.99 3.03 1xn5A5 LYS 19 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1xn5A5 VAL 20 H 0.10 0.35 -0.05 -0.55 8.24 8.10 1xn5A5 VAL 20 HA 0.08 0.12 0.24 -0.75 4.13 3.81 1xn5A5 VAL 20 HB 0.18 -0.04 -0.05 -0.04 2.12 2.16 1xn5A5 VAL 20 HG13 0.27 0.02 -0.25 -0.04 0.97 0.97 1xn5A5 VAL 20 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 1xn5A5 TRP 21 H 0.30 0.78 -0.25 -0.55 7.97 8.25 1xn5A5 TRP 21 HA 0.02 0.03 0.26 -0.75 4.62 4.17 1xn5A5 TRP 21 HB2 0.01 -0.03 0.05 -0.04 3.23 3.22 1xn5A5 TRP 21 HB3 0.01 0.02 0.09 -0.04 3.23 3.31 1xn5A5 TRP 21 HD1 0.00 0.03 -0.06 -0.04 7.22 7.15 1xn5A5 TRP 21 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 1xn5A5 TRP 21 HE3 -0.02 0.03 -0.10 -0.04 7.59 7.45 1xn5A5 TRP 21 HZ2 -0.01 -0.15 -0.12 -0.04 7.44 7.12 1xn5A5 TRP 21 HZ3 -0.03 0.02 -0.24 -0.04 7.13 6.83 1xn5A5 TRP 21 HH2 -0.01 0.01 -0.26 -0.04 7.19 6.89 1xn5A5 GLU 22 H 0.10 0.35 -0.42 -0.55 8.60 8.08 1xn5A5 GLU 22 HA -0.33 -0.00 0.45 -0.75 4.29 3.65 1xn5A5 GLU 22 HB2 0.02 0.29 0.24 -0.04 2.09 2.60 1xn5A5 GLU 22 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 1xn5A5 GLU 22 HG2 -0.12 -0.09 0.08 -0.04 2.34 2.17 1xn5A5 GLU 22 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1xn5A5 ALA 23 H 0.03 0.38 -0.53 -0.55 8.40 7.74 1xn5A5 ALA 23 HA 0.07 -0.05 0.40 -0.75 4.34 4.01 1xn5A5 ALA 23 HB3 0.06 0.04 -0.04 -0.04 1.41 1.43 1xn5A5 VAL 24 H -0.08 0.28 -0.67 -0.55 8.24 7.22 1xn5A5 VAL 24 HA 0.14 0.17 0.74 -0.75 4.13 4.42 1xn5A5 VAL 24 HB -0.06 -0.07 0.01 -0.04 2.12 1.96 1xn5A5 VAL 24 HG13 0.31 -0.03 -0.38 -0.04 0.97 0.83 1xn5A5 VAL 24 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1xn5A5 SER 25 H -0.31 -0.01 -0.24 -0.55 8.46 7.36 1xn5A5 SER 25 HA -0.51 0.14 0.83 -0.75 4.49 4.19 1xn5A5 SER 25 HB2 -0.74 -0.09 0.04 -0.04 3.95 3.13 1xn5A5 SER 25 HB3 -1.31 0.20 -0.03 -0.04 3.93 2.75 1xn5A5 THR 26 H -0.17 0.40 0.03 -0.55 8.28 7.98 1xn5A5 THR 26 HA -0.15 0.18 0.66 -0.75 4.39 4.32 1xn5A5 THR 26 HB -0.06 -0.18 0.16 -0.04 4.32 4.21 1xn5A5 THR 26 HG23 -0.10 -0.01 0.06 -0.04 1.22 1.13 1xn5A5 SER 27 H -0.09 0.10 0.17 -0.55 8.46 8.09 1xn5A5 SER 27 HA -0.12 0.20 0.68 -0.75 4.49 4.51 1xn5A5 SER 27 HB2 -0.07 -0.07 0.20 -0.04 3.95 3.97 1xn5A5 SER 27 HB3 -0.08 0.30 0.02 -0.04 3.93 4.12 1xn5A5 GLU 28 H -0.04 0.09 0.14 -0.55 8.60 8.24 1xn5A5 GLU 28 HA -0.06 0.11 0.36 -0.75 4.29 3.95 1xn5A5 GLU 28 HB2 -0.01 -0.05 0.16 -0.04 2.09 2.14 1xn5A5 GLU 28 HB3 0.05 0.08 -0.07 -0.04 1.99 2.02 1xn5A5 GLU 28 HG2 -0.08 -0.00 0.05 -0.04 2.34 2.27 1xn5A5 GLU 28 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1xn5A5 GLY 29 H 0.04 -0.03 -0.37 -0.55 8.43 7.53 1xn5A5 GLY 29 HA2 0.33 0.12 0.36 -0.51 4.01 4.32 1xn5A5 GLY 29 HA3 0.13 0.05 0.19 -0.51 4.01 3.87 1xn5A5 LEU 30 H -0.01 0.02 -0.65 -0.55 8.37 7.18 1xn5A5 LEU 30 HA -0.30 0.21 0.55 -0.75 4.35 4.05 1xn5A5 LEU 30 HB2 -0.12 0.16 0.15 -0.04 1.64 1.78 1xn5A5 LEU 30 HB3 -0.14 -0.08 -0.01 -0.04 1.64 1.37 1xn5A5 LEU 30 HG 0.03 0.13 0.02 -0.04 1.64 1.78 1xn5A5 LEU 30 HD13 -0.17 -0.05 -0.36 -0.04 0.93 0.31 1xn5A5 LEU 30 HD23 -0.44 -0.03 -0.06 -0.04 0.89 0.32 1xn5A5 ALA 31 H -0.14 0.84 0.08 -0.55 8.40 8.63 1xn5A5 ALA 31 HA -0.33 -0.13 0.10 -0.75 4.34 3.23 1xn5A5 ALA 31 HB3 -0.18 -0.01 -0.11 -0.04 1.41 1.07 1xn5A5 PHE 32 H 0.08 0.11 -1.22 -0.55 8.34 6.76 1xn5A5 PHE 32 HA 0.00 -0.04 0.26 -0.75 4.62 4.08 1xn5A5 PHE 32 HB2 0.07 0.05 0.09 -0.04 3.15 3.32 1xn5A5 PHE 32 HB3 0.27 0.08 -0.07 -0.04 3.06 3.30 1xn5A5 PHE 32 HD2 0.05 -0.00 -0.00 -0.04 7.28 7.29 1xn5A5 PHE 32 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.28 1xn5A5 PHE 32 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.23 1xn5A5 TRP 33 H -0.19 0.54 -0.45 -0.55 7.97 7.32 1xn5A5 TRP 33 HA 0.10 0.13 0.71 -0.75 4.62 4.80 1xn5A5 TRP 33 HB2 0.07 -0.11 -0.19 -0.04 3.23 2.97 1xn5A5 TRP 33 HB3 0.05 0.15 -0.24 -0.04 3.23 3.15 1xn5A5 TRP 33 HD1 0.06 0.09 0.03 -0.04 7.22 7.35 1xn5A5 TRP 33 HE1 0.01 0.31 -0.02 -0.04 10.20 10.47 1xn5A5 TRP 33 HE3 0.19 0.01 -0.35 -0.04 7.59 7.40 1xn5A5 TRP 33 HZ2 -0.12 0.00 -0.06 -0.04 7.44 7.22 1xn5A5 TRP 33 HZ3 0.55 -0.03 -0.15 -0.04 7.13 7.46 1xn5A5 TRP 33 HH2 0.05 -0.05 -0.11 -0.04 7.19 7.04 1xn5A5 PHE 34 H -1.34 0.62 0.16 -0.55 8.34 7.23 1xn5A5 PHE 34 HA -0.32 0.01 0.35 -0.75 4.62 3.92 1xn5A5 PHE 34 HB2 -1.75 -0.01 0.03 -0.04 3.15 1.37 1xn5A5 PHE 34 HB3 -0.99 -0.00 -0.19 -0.04 3.06 1.83 1xn5A5 PHE 34 HD2 -0.33 0.01 -0.13 -0.04 7.28 6.79 1xn5A5 PHE 34 HE2 -0.48 -0.04 -0.14 -0.04 7.38 6.68 1xn5A5 PHE 34 HZ -0.85 -0.04 -0.13 -0.04 7.32 6.26 1xn5A5 MET 35 H -0.80 0.18 -0.08 -0.55 8.47 7.22 1xn5A5 MET 35 HA -0.42 0.19 0.41 -0.75 4.52 3.95 1xn5A5 MET 35 HB2 -1.79 -0.10 -0.38 -0.04 2.15 -0.16 1xn5A5 MET 35 HB3 -0.83 0.02 -0.12 -0.04 2.03 1.06 1xn5A5 MET 35 HG2 -0.27 -0.05 0.17 -0.04 2.63 2.44 1xn5A5 MET 35 HG3 -0.27 0.28 0.16 -0.04 2.56 2.68 1xn5A5 MET 35 HE3 -0.28 -0.03 -0.15 -0.04 2.10 1.60 1xn5A5 GLU 36 H -0.29 0.19 0.14 -0.55 8.60 8.10 1xn5A5 GLU 36 HA -0.20 0.04 0.44 -0.75 4.29 3.82 1xn5A5 GLU 36 HB2 -0.16 0.02 0.16 -0.04 2.09 2.08 1xn5A5 GLU 36 HB3 -0.12 -0.01 -0.01 -0.04 1.99 1.81 1xn5A5 GLU 36 HG2 -0.16 0.03 0.01 -0.04 2.34 2.19 1xn5A5 GLU 36 HG3 -0.13 0.05 0.05 -0.04 2.34 2.26 1xn5A5 ASN 37 H -0.12 0.30 0.27 -0.55 8.53 8.44 1xn5A5 ASN 37 HA -0.03 0.06 0.28 -0.75 4.76 4.31 1xn5A5 ASN 37 HB2 0.11 -0.23 0.13 -0.04 2.88 2.85 1xn5A5 ASN 37 HB3 -0.00 0.15 0.35 -0.04 2.79 3.25 1xn5A5 ASN 37 HD21 -0.10 -0.15 -0.12 -0.04 7.03 6.62 1xn5A5 ASN 37 HD22 -0.14 0.10 0.03 -0.04 7.74 7.70 1xn5A5 ASP 38 H 0.12 0.29 0.09 -0.55 8.40 8.36 1xn5A5 ASP 38 HA -0.03 0.17 0.95 -0.75 4.63 4.96 1xn5A5 ASP 38 HB2 0.06 -0.08 0.12 -0.04 2.71 2.77 1xn5A5 ASP 38 HB3 0.03 0.06 0.25 -0.04 2.70 2.99 1xn5A5 LEU 39 H -0.11 0.07 -0.13 -0.55 8.37 7.65 1xn5A5 LEU 39 HA -0.80 0.02 0.27 -0.75 4.35 3.09 1xn5A5 LEU 39 HB2 -0.95 0.01 -0.04 -0.04 1.64 0.62 1xn5A5 LEU 39 HB3 -0.33 0.01 -0.08 -0.04 1.64 1.19 1xn5A5 LEU 39 HG -0.56 -0.06 -0.25 -0.04 1.64 0.73 1xn5A5 LEU 39 HD13 -0.57 -0.00 -0.15 -0.04 0.93 0.17 1xn5A5 LEU 39 HD23 -0.28 0.02 -0.41 -0.04 0.89 0.17 1xn5A5 LYS 40 H -0.39 0.15 0.07 -0.55 8.42 7.70 1xn5A5 LYS 40 HA -0.32 0.18 0.85 -0.75 4.32 4.27 1xn5A5 LYS 40 HB2 -0.50 0.12 -0.11 -0.04 1.87 1.34 1xn5A5 LYS 40 HB3 -2.02 -0.04 0.08 -0.04 1.79 -0.23 1xn5A5 LYS 40 HG2 -0.43 -0.01 -0.11 -0.04 1.46 0.87 1xn5A5 LYS 40 HG3 -0.31 0.02 -0.14 -0.04 1.46 0.98 1xn5A5 LYS 40 HD2 -0.19 0.02 -0.00 -0.04 1.69 1.48 1xn5A5 LYS 40 HD3 -0.15 -0.03 -0.01 -0.04 1.68 1.45 1xn5A5 LYS 40 HE2 -0.18 -0.01 0.07 -0.04 2.99 2.82 1xn5A5 LYS 40 HE3 -0.16 0.06 0.07 -0.04 2.99 2.92 1xn5A5 ALA 41 H -0.25 0.29 0.08 -0.55 8.40 7.97 1xn5A5 ALA 41 HA -0.15 0.02 0.40 -0.75 4.34 3.86 1xn5A5 ALA 41 HB3 -0.22 0.03 0.16 -0.04 1.41 1.34 1xn5A5 GLU 42 H -0.07 0.40 0.34 -0.55 8.60 8.73 1xn5A5 GLU 42 HA 0.01 0.06 0.60 -0.75 4.29 4.21 1xn5A5 GLU 42 HB2 -0.13 -0.05 -0.49 -0.04 2.09 1.38 1xn5A5 GLU 42 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1xn5A5 GLU 42 HG2 0.04 0.07 -0.05 -0.04 2.34 2.36 1xn5A5 GLU 42 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 1xn5A5 THR 43 H 0.06 0.18 0.13 -0.55 8.28 8.10 1xn5A5 THR 43 HA 0.10 -0.03 0.27 -0.75 4.39 3.97 1xn5A5 THR 43 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 1xn5A5 THR 43 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 1xn5A5 GLY 44 H 0.11 0.47 0.30 -0.55 8.43 8.76 1xn5A5 GLY 44 HA2 0.09 0.03 0.42 -0.51 4.01 4.05 1xn5A5 GLY 44 HA3 0.08 0.02 0.53 -0.51 4.01 4.13 1xn5A5 HIS 45 H 0.22 0.02 0.19 -0.55 8.41 8.30 1xn5A5 HIS 45 HA 0.14 0.17 0.83 -0.75 4.63 5.02 1xn5A5 HIS 45 HB2 0.05 0.11 0.09 -0.04 3.26 3.47 1xn5A5 HIS 45 HB3 0.06 -0.08 0.22 -0.04 3.20 3.36 1xn5A5 HIS 45 HD2 -0.14 -0.22 -0.08 -0.04 6.97 6.49 1xn5A5 HIS 45 HE1 -0.08 -0.05 0.09 -0.04 7.75 7.67 1xn5A5 HIS 46 H -1.07 0.24 0.24 -0.55 8.41 7.27 1xn5A5 HIS 46 HA -0.09 0.31 1.09 -0.75 4.63 5.19 1xn5A5 HIS 46 HB2 -0.18 0.03 0.10 -0.04 3.26 3.17 1xn5A5 HIS 46 HB3 -0.13 0.03 -0.11 -0.04 3.20 2.95 1xn5A5 HIS 46 HD2 -0.13 0.01 0.11 -0.04 6.97 6.91 1xn5A5 HIS 46 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 1xn5A5 PHE 47 H -0.35 0.64 0.31 -0.55 8.34 8.38 1xn5A5 PHE 47 HA -0.31 0.10 0.58 -0.75 4.62 4.24 1xn5A5 PHE 47 HB2 -0.05 -0.13 -0.22 -0.04 3.15 2.70 1xn5A5 PHE 47 HB3 -0.01 0.19 -0.32 -0.04 3.06 2.89 1xn5A5 PHE 47 HD2 -0.07 -0.00 -0.34 -0.04 7.28 6.82 1xn5A5 PHE 47 HE2 -0.06 -0.05 -0.27 -0.04 7.38 6.96 1xn5A5 PHE 47 HZ 0.02 0.06 -0.17 -0.04 7.32 7.18 1xn5A5 HIS 48 H 0.08 0.10 0.13 -0.55 8.41 8.18 1xn5A5 HIS 48 HA -0.15 0.12 0.69 -0.75 4.63 4.54 1xn5A5 HIS 48 HB2 -0.04 -0.04 0.06 -0.04 3.26 3.21 1xn5A5 HIS 48 HB3 -0.05 0.07 -0.07 -0.04 3.20 3.10 1xn5A5 HIS 48 HD2 -0.05 -0.01 -0.30 -0.04 6.97 6.57 1xn5A5 HIS 48 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1xn5A5 LEU 49 H 0.05 0.36 0.23 -0.55 8.37 8.45 1xn5A5 LEU 49 HA -0.08 0.21 0.95 -0.75 4.35 4.67 1xn5A5 LEU 49 HB2 -0.20 0.00 -0.16 -0.04 1.64 1.24 1xn5A5 LEU 49 HB3 -0.13 0.02 0.13 -0.04 1.64 1.62 1xn5A5 LEU 49 HG -0.29 -0.03 -0.16 -0.04 1.64 1.11 1xn5A5 LEU 49 HD13 -0.28 0.02 -0.07 -0.04 0.93 0.57 1xn5A5 LEU 49 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.02 1xn5A5 GLN 50 H -0.19 0.54 0.10 -0.55 8.47 8.37 1xn5A5 GLN 50 HA -0.05 0.14 0.94 -0.75 4.36 4.63 1xn5A5 GLN 50 HB2 -0.15 0.00 0.21 -0.04 2.15 2.17 1xn5A5 GLN 50 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1xn5A5 GLN 50 HG2 -0.07 -0.05 -0.40 -0.04 2.40 1.83 1xn5A5 GLN 50 HG3 -0.09 -0.05 -0.24 -0.04 2.39 1.96 1xn5A5 GLN 50 HE21 -0.06 0.03 -0.04 -0.04 6.97 6.85 1xn5A5 GLN 50 HE22 -0.06 -0.00 -0.04 -0.04 7.69 7.55 1xn5A5 SER 51 H 0.03 0.22 -0.17 -0.55 8.46 8.00 1xn5A5 SER 51 HA 0.11 0.19 0.58 -0.75 4.49 4.61 1xn5A5 SER 51 HB2 0.48 0.01 0.06 -0.04 3.95 4.47 1xn5A5 SER 51 HB3 0.27 -0.02 0.00 -0.04 3.93 4.14 1xn5A5 PRO 52 HA 0.06 0.14 0.49 -0.51 4.44 4.62 1xn5A5 PRO 52 HB2 0.16 0.02 0.05 -0.04 2.28 2.46 1xn5A5 PRO 52 HB3 0.09 0.05 0.11 -0.04 2.02 2.23 1xn5A5 PRO 52 HG2 0.36 0.02 0.03 -0.04 2.03 2.40 1xn5A5 PRO 52 HG3 0.18 0.08 0.07 -0.04 2.03 2.32 1xn5A5 PRO 52 HD2 0.34 0.07 0.16 -0.04 3.68 4.21 1xn5A5 PRO 52 HD3 0.22 0.19 0.21 -0.04 3.65 4.23 1xn5A5 PHE 53 H 0.35 0.08 -0.46 -0.55 8.34 7.75 1xn5A5 PHE 53 HA 0.02 0.20 0.84 -0.75 4.62 4.93 1xn5A5 PHE 53 HB2 0.04 -0.03 0.04 -0.04 3.15 3.16 1xn5A5 PHE 53 HB3 0.00 0.02 0.19 -0.04 3.06 3.23 1xn5A5 PHE 53 HD2 0.01 -0.05 -0.11 -0.04 7.28 7.08 1xn5A5 PHE 53 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1xn5A5 PHE 53 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1xn5A5 GLY 54 H 0.07 0.20 -0.48 -0.55 8.43 7.67 1xn5A5 GLY 54 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1xn5A5 GLY 54 HA3 0.05 0.15 0.60 -0.51 4.01 4.30 1xn5A5 PRO 55 HA 0.02 0.14 0.79 -0.51 4.44 4.89 1xn5A5 PRO 55 HB2 -0.05 -0.03 0.03 -0.04 2.28 2.19 1xn5A5 PRO 55 HB3 -0.04 0.01 0.15 -0.04 2.02 2.09 1xn5A5 PRO 55 HG2 -0.04 0.02 0.12 -0.04 2.03 2.08 1xn5A5 PRO 55 HG3 -0.05 0.02 0.09 -0.04 2.03 2.06 1xn5A5 PRO 55 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 1xn5A5 PRO 55 HD3 -0.01 0.09 0.20 -0.04 3.65 3.90 1xn5A5 SER 56 H 0.05 0.36 0.38 -0.55 8.46 8.70 1xn5A5 SER 56 HA 0.08 0.21 0.91 -0.75 4.49 4.95 1xn5A5 SER 56 HB2 0.11 -0.01 0.01 -0.04 3.95 4.02 1xn5A5 SER 56 HB3 0.06 0.02 0.03 -0.04 3.93 3.99 1xn5A5 PRO 57 HA -0.34 0.06 0.68 -0.51 4.44 4.34 1xn5A5 PRO 57 HB2 -0.22 0.10 -0.03 -0.04 2.28 2.08 1xn5A5 PRO 57 HB3 -0.48 -0.02 0.04 -0.04 2.02 1.52 1xn5A5 PRO 57 HG2 -0.07 0.04 0.04 -0.04 2.03 2.00 1xn5A5 PRO 57 HG3 -0.05 0.04 0.06 -0.04 2.03 2.03 1xn5A5 PRO 57 HD2 0.00 0.04 0.22 -0.04 3.68 3.91 1xn5A5 PRO 57 HD3 0.07 0.18 0.22 -0.04 3.65 4.08 1xn5A5 CYS 58 H -0.68 0.92 0.48 -0.55 8.50 8.67 1xn5A5 CYS 58 HA -0.25 0.24 0.80 -0.75 4.58 4.61 1xn5A5 CYS 58 HB2 -1.92 -0.04 -0.06 -0.04 2.97 0.91 1xn5A5 CYS 58 HB3 -0.49 0.03 0.11 -0.04 2.97 2.59 1xn5A5 GLN 59 H 0.01 0.30 0.24 -0.55 8.47 8.47 1xn5A5 GLN 59 HA 0.26 0.21 0.79 -0.75 4.36 4.87 1xn5A5 GLN 59 HB2 0.02 0.06 -0.05 -0.04 2.15 2.13 1xn5A5 GLN 59 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 1xn5A5 GLN 59 HG2 0.11 -0.10 -0.25 -0.04 2.40 2.12 1xn5A5 GLN 59 HG3 0.16 0.09 0.17 -0.04 2.39 2.77 1xn5A5 GLN 59 HE21 0.10 0.11 -0.39 -0.04 6.97 6.76 1xn5A5 GLN 59 HE22 0.04 -0.04 -0.15 -0.04 7.69 7.51 1xn5A5 VAL 60 H 0.35 0.30 0.21 -0.55 8.24 8.56 1xn5A5 VAL 60 HA 0.29 0.13 0.91 -0.75 4.13 4.71 1xn5A5 VAL 60 HB 0.18 0.00 0.16 -0.04 2.12 2.42 1xn5A5 VAL 60 HG13 0.12 0.06 -0.15 -0.04 0.97 0.96 1xn5A5 VAL 60 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 1xn5A5 THR 61 H 0.16 0.24 0.14 -0.55 8.28 8.26 1xn5A5 THR 61 HA 0.09 0.15 0.71 -0.75 4.39 4.58 1xn5A5 THR 61 HB 0.05 0.03 0.02 -0.04 4.32 4.38 1xn5A5 THR 61 HG23 0.08 0.01 -0.09 -0.04 1.22 1.19 1xn5A5 ASP 62 H 0.10 0.25 0.13 -0.55 8.40 8.34 1xn5A5 ASP 62 HA 0.07 0.14 0.70 -0.75 4.63 4.79 1xn5A5 ASP 62 HB2 0.05 -0.06 -0.14 -0.04 2.71 2.51 1xn5A5 ASP 62 HB3 0.05 0.03 -0.16 -0.04 2.70 2.57 1xn5A5 VAL 63 H 0.09 0.21 0.03 -0.55 8.24 8.01 1xn5A5 VAL 63 HA 0.18 0.25 0.77 -0.75 4.13 4.59 1xn5A5 VAL 63 HB 0.10 0.13 -0.08 -0.04 2.12 2.23 1xn5A5 VAL 63 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.79 1xn5A5 VAL 63 HG23 0.08 0.02 -0.09 -0.04 0.95 0.93 1xn5A5 GLU 64 H 0.20 0.55 0.16 -0.55 8.60 8.97 1xn5A5 GLU 64 HA 0.18 0.06 0.70 -0.75 4.29 4.48 1xn5A5 GLU 64 HB2 0.07 0.03 -0.11 -0.04 2.09 2.03 1xn5A5 GLU 64 HB3 0.04 -0.00 0.12 -0.04 1.99 2.11 1xn5A5 GLU 64 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1xn5A5 GLU 64 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 1xn5A5 ARG 65 H 0.39 0.11 0.06 -0.55 8.46 8.47 1xn5A5 ARG 65 HA -0.36 0.05 0.33 -0.75 4.34 3.60 1xn5A5 ARG 65 HB2 -0.18 0.05 -0.43 -0.04 1.90 1.30 1xn5A5 ARG 65 HB3 -0.45 0.05 -0.03 -0.04 1.80 1.33 1xn5A5 ARG 65 HG2 -0.17 -0.00 0.07 -0.04 1.67 1.52 1xn5A5 ARG 65 HG3 -0.06 -0.01 -0.03 -0.04 1.67 1.53 1xn5A5 ARG 65 HD2 -0.23 0.03 -0.04 -0.04 3.22 2.95 1xn5A5 ARG 65 HD3 -0.15 -0.02 -0.00 -0.04 3.22 3.01 1xn5A5 PRO 66 HA -1.47 0.12 0.40 -0.51 4.44 2.98 1xn5A5 PRO 66 HB2 -0.33 -0.02 0.12 -0.04 2.28 2.01 1xn5A5 PRO 66 HB3 -0.27 0.03 0.04 -0.04 2.02 1.77 1xn5A5 PRO 66 HG2 -0.49 0.01 0.04 -0.04 2.03 1.55 1xn5A5 PRO 66 HG3 -0.75 0.02 -0.02 -0.04 2.03 1.24 1xn5A5 PRO 66 HD2 -0.76 0.13 0.09 -0.04 3.68 3.10 1xn5A5 PRO 66 HD3 -1.89 0.08 0.13 -0.04 3.65 1.94 1xn5A5 ILE 67 H -0.40 0.46 0.11 -0.55 8.25 7.87 1xn5A5 ILE 67 HA -0.12 0.38 0.84 -0.75 4.18 4.54 1xn5A5 ILE 67 HB -0.07 -0.02 0.02 -0.04 1.89 1.79 1xn5A5 ILE 67 HG12 -0.16 -0.10 -0.08 -0.04 1.49 1.11 1xn5A5 ILE 67 HG13 -0.25 0.21 0.02 -0.04 1.21 1.14 1xn5A5 ILE 67 HG23 -0.16 0.01 -0.10 -0.04 0.93 0.63 1xn5A5 ILE 67 HD13 -0.04 -0.05 0.03 -0.04 0.88 0.77 1xn5A5 LYS 68 H -0.09 0.36 0.21 -0.55 8.42 8.34 1xn5A5 LYS 68 HA -0.25 0.25 0.91 -0.75 4.32 4.47 1xn5A5 LYS 68 HB2 0.01 0.08 -0.09 -0.04 1.87 1.82 1xn5A5 LYS 68 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1xn5A5 LYS 68 HG2 0.00 -0.09 -0.14 -0.04 1.46 1.19 1xn5A5 LYS 68 HG3 -0.10 0.06 -0.15 -0.04 1.46 1.23 1xn5A5 LYS 68 HD2 0.01 0.07 0.01 -0.04 1.69 1.74 1xn5A5 LYS 68 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.66 1xn5A5 LYS 68 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1xn5A5 LYS 68 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.87 1xn5A5 LEU 69 H -0.13 0.63 0.22 -0.55 8.37 8.55 1xn5A5 LEU 69 HA 0.15 0.25 0.91 -0.75 4.35 4.91 1xn5A5 LEU 69 HB2 0.40 -0.01 -0.22 -0.04 1.64 1.77 1xn5A5 LEU 69 HB3 0.28 -0.05 -0.01 -0.04 1.64 1.81 1xn5A5 LEU 69 HG 0.28 0.02 -0.09 -0.04 1.64 1.81 1xn5A5 LEU 69 HD13 0.10 -0.01 0.10 -0.04 0.93 1.08 1xn5A5 LEU 69 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1xn5A5 SER 70 H 0.14 0.71 0.46 -0.55 8.46 9.23 1xn5A5 SER 70 HA 0.05 0.17 1.06 -0.75 4.49 5.01 1xn5A5 SER 70 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.83 1xn5A5 SER 70 HB3 0.04 -0.15 0.08 -0.04 3.93 3.85 1xn5A5 PHE 71 H -0.17 0.62 0.38 -0.55 8.34 8.61 1xn5A5 PHE 71 HA 0.16 -0.00 0.85 -0.75 4.62 4.87 1xn5A5 PHE 71 HB2 0.31 0.01 0.00 -0.04 3.15 3.43 1xn5A5 PHE 71 HB3 0.15 0.00 -0.33 -0.04 3.06 2.84 1xn5A5 PHE 71 HD2 0.21 0.15 -0.40 -0.04 7.28 7.19 1xn5A5 PHE 71 HE2 0.11 -0.02 -0.17 -0.04 7.38 7.26 1xn5A5 PHE 71 HZ 0.20 -0.01 -0.10 -0.04 7.32 7.37 1xn5A5 THR 72 H 0.31 0.57 0.37 -0.55 8.28 8.99 1xn5A5 THR 72 HA 0.11 0.07 0.85 -0.75 4.39 4.67 1xn5A5 THR 72 HB 0.11 0.14 0.07 -0.04 4.32 4.60 1xn5A5 THR 72 HG23 0.09 -0.02 0.03 -0.04 1.22 1.28 1xn5A5 TRP 73 H 0.33 0.37 0.35 -0.55 7.97 8.47 1xn5A5 TRP 73 HA 0.29 0.10 0.91 -0.75 4.62 5.17 1xn5A5 TRP 73 HB2 0.35 -0.03 0.00 -0.04 3.23 3.52 1xn5A5 TRP 73 HB3 0.18 0.03 0.17 -0.04 3.23 3.57 1xn5A5 TRP 73 HD1 0.06 0.05 -0.24 -0.04 7.22 7.05 1xn5A5 TRP 73 HE1 0.06 -0.02 -0.06 -0.04 10.20 10.14 1xn5A5 TRP 73 HE3 0.56 -0.01 -0.10 -0.04 7.59 8.00 1xn5A5 TRP 73 HZ2 0.11 -0.03 -0.05 -0.04 7.44 7.43 1xn5A5 TRP 73 HZ3 0.49 0.01 -0.09 -0.04 7.13 7.50 1xn5A5 TRP 73 HH2 0.15 0.04 -0.08 -0.04 7.19 7.27 1xn5A5 ASP 74 H 0.23 0.11 0.04 -0.55 8.40 8.23 1xn5A5 ASP 74 HA 0.13 0.08 0.27 -0.75 4.63 4.36 1xn5A5 ASP 74 HB2 0.23 -0.01 -0.51 -0.04 2.71 2.37 1xn5A5 ASP 74 HB3 0.05 -0.10 0.03 -0.04 2.70 2.64 1xn5A5 THR 75 H 0.03 0.07 0.12 -0.55 8.28 7.95 1xn5A5 THR 75 HA 0.00 0.07 0.37 -0.75 4.39 4.08 1xn5A5 THR 75 HB -0.00 0.02 0.02 -0.04 4.32 4.32 1xn5A5 THR 75 HG23 -0.00 -0.00 0.08 -0.04 1.22 1.25 1xn5A5 ASP 76 H -0.01 0.08 -0.15 -0.55 8.40 7.76 1xn5A5 ASP 76 HA 0.01 0.14 0.48 -0.75 4.63 4.51 1xn5A5 ASP 76 HB2 -0.00 0.11 -0.19 -0.04 2.71 2.59 1xn5A5 ASP 76 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.62 1xn5A5 GLY 77 H -0.02 0.23 -0.04 -0.55 8.43 8.06 1xn5A5 GLY 77 HA2 -0.22 0.09 0.61 -0.51 4.01 3.98 1xn5A5 GLY 77 HA3 -0.39 -0.02 0.35 -0.51 4.01 3.44 1xn5A5 TRP 78 H -0.10 0.21 0.22 -0.55 7.97 7.75 1xn5A5 TRP 78 HA -0.29 0.29 1.09 -0.75 4.62 4.96 1xn5A5 TRP 78 HB2 -0.16 -0.05 0.02 -0.04 3.23 3.00 1xn5A5 TRP 78 HB3 -0.40 0.04 0.06 -0.04 3.23 2.89 1xn5A5 TRP 78 HD1 -0.44 0.29 -0.08 -0.04 7.22 6.96 1xn5A5 TRP 78 HE1 -0.30 -0.05 0.00 -0.04 10.20 9.81 1xn5A5 TRP 78 HE3 -0.30 0.01 -0.08 -0.04 7.59 7.17 1xn5A5 TRP 78 HZ2 0.01 -0.08 -0.06 -0.04 7.44 7.27 1xn5A5 TRP 78 HZ3 -0.13 0.00 -0.07 -0.04 7.13 6.89 1xn5A5 TRP 78 HH2 0.06 -0.03 -0.07 -0.04 7.19 7.11 1xn5A5 SER 79 H -0.03 0.53 0.34 -0.55 8.46 8.75 1xn5A5 SER 79 HA 0.08 0.14 1.06 -0.75 4.49 5.01 1xn5A5 SER 79 HB2 -0.05 0.01 -0.05 -0.04 3.95 3.82 1xn5A5 SER 79 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1xn5A5 VAL 80 H -0.40 0.37 0.31 -0.55 8.24 7.97 1xn5A5 VAL 80 HA -0.16 0.33 1.29 -0.75 4.13 4.84 1xn5A5 VAL 80 HB -0.26 -0.07 -0.05 -0.04 2.12 1.70 1xn5A5 VAL 80 HG13 -0.61 0.01 0.01 -0.04 0.97 0.34 1xn5A5 VAL 80 HG23 -1.00 -0.00 -0.15 -0.04 0.95 -0.25 1xn5A5 THR 81 H -0.32 0.95 0.49 -0.55 8.28 8.86 1xn5A5 THR 81 HA -0.23 0.08 1.21 -0.75 4.39 4.69 1xn5A5 THR 81 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 1xn5A5 THR 81 HG23 -0.11 0.04 -0.05 -0.04 1.22 1.05 1xn5A5 PHE 82 H 0.03 0.78 0.47 -0.55 8.34 9.06 1xn5A5 PHE 82 HA -0.03 0.21 1.01 -0.75 4.62 5.06 1xn5A5 PHE 82 HB2 0.04 -0.01 0.09 -0.04 3.15 3.22 1xn5A5 PHE 82 HB3 -0.14 -0.03 -0.03 -0.04 3.06 2.82 1xn5A5 PHE 82 HD2 0.28 0.02 -0.11 -0.04 7.28 7.43 1xn5A5 PHE 82 HE2 0.63 0.00 -0.13 -0.04 7.38 7.84 1xn5A5 PHE 82 HZ 0.69 -0.00 -0.12 -0.04 7.32 7.85 1xn5A5 HIS 83 H -0.02 0.51 0.32 -0.55 8.41 8.68 1xn5A5 HIS 83 HA -0.02 0.13 0.80 -0.75 4.63 4.78 1xn5A5 HIS 83 HB2 -0.03 0.02 0.01 -0.04 3.26 3.22 1xn5A5 HIS 83 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.09 1xn5A5 HIS 83 HD2 -0.03 -0.02 -0.28 -0.04 6.97 6.60 1xn5A5 HIS 83 HE1 -0.01 -0.06 0.04 -0.04 7.75 7.67 1xn5A5 LEU 84 H -0.03 0.19 -0.07 -0.55 8.37 7.93 1xn5A5 LEU 84 HA -0.08 0.39 1.07 -0.75 4.35 4.97 1xn5A5 LEU 84 HB2 -0.08 -0.14 -0.24 -0.04 1.64 1.13 1xn5A5 LEU 84 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1xn5A5 LEU 84 HG -0.34 0.08 -0.22 -0.04 1.64 1.12 1xn5A5 LEU 84 HD13 0.16 -0.01 -0.24 -0.04 0.93 0.79 1xn5A5 LEU 84 HD23 0.20 -0.01 -0.19 -0.04 0.89 0.85 1xn5A5 LYS 85 H -0.02 0.27 0.18 -0.55 8.42 8.30 1xn5A5 LYS 85 HA -0.06 0.07 0.56 -0.75 4.32 4.14 1xn5A5 LYS 85 HB2 -0.03 0.01 0.02 -0.04 1.87 1.83 1xn5A5 LYS 85 HB3 -0.03 0.22 0.18 -0.04 1.79 2.12 1xn5A5 LYS 85 HG2 -0.02 0.07 -0.36 -0.04 1.46 1.11 1xn5A5 LYS 85 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.30 1xn5A5 LYS 85 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.49 1xn5A5 LYS 85 HD3 -0.02 0.01 -0.13 -0.04 1.68 1.50 1xn5A5 LYS 85 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.85 1xn5A5 LYS 85 HE3 -0.04 0.05 -0.09 -0.04 2.99 2.87 1xn5A5 GLU 86 H -0.05 0.16 0.22 -0.55 8.60 8.38 1xn5A5 GLU 86 HA -0.00 -0.04 0.76 -0.75 4.29 4.26 1xn5A5 GLU 86 HB2 -0.03 -0.08 0.22 -0.04 2.09 2.16 1xn5A5 GLU 86 HB3 -0.02 0.06 0.15 -0.04 1.99 2.13 1xn5A5 GLU 86 HG2 0.01 0.10 0.14 -0.04 2.34 2.54 1xn5A5 GLU 86 HG3 0.00 -0.23 0.11 -0.04 2.34 2.18 1xn5A5 GLU 87 H -0.00 0.85 0.51 -0.55 8.60 9.41 1xn5A5 GLU 87 HA -0.01 0.22 0.86 -0.75 4.29 4.60 1xn5A5 GLU 87 HB2 -0.01 0.04 -0.03 -0.04 2.09 2.05 1xn5A5 GLU 87 HB3 -0.01 -0.12 0.01 -0.04 1.99 1.83 1xn5A5 GLU 87 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 1xn5A5 GLU 87 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.29 1xn5A5 GLU 88 H -0.01 0.11 0.10 -0.55 8.60 8.26 1xn5A5 GLU 88 HA -0.01 0.08 0.37 -0.75 4.29 3.98 1xn5A5 GLU 88 HB2 -0.00 -0.06 0.16 -0.04 2.09 2.15 1xn5A5 GLU 88 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1xn5A5 GLU 88 HG2 -0.01 0.02 0.08 -0.04 2.34 2.40 1xn5A5 GLU 88 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1xn5A5 ASN 89 H 0.00 0.08 -0.13 -0.55 8.53 7.94 1xn5A5 ASN 89 HA 0.01 0.27 0.95 -0.75 4.76 5.23 1xn5A5 ASN 89 HB2 0.00 -0.00 -0.05 -0.04 2.88 2.79 1xn5A5 ASN 89 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 1xn5A5 ASN 89 HD21 0.00 0.07 0.05 -0.04 7.03 7.12 1xn5A5 ASN 89 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1xn5A5 GLY 90 H 0.01 0.42 -0.18 -0.55 8.43 8.14 1xn5A5 GLY 90 HA2 0.03 0.01 0.46 -0.51 4.01 4.00 1xn5A5 GLY 90 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 1xn5A5 THR 91 H 0.06 0.51 0.38 -0.55 8.28 8.67 1xn5A5 THR 91 HA 0.03 0.06 1.10 -0.75 4.39 4.82 1xn5A5 THR 91 HB 0.11 0.05 0.04 -0.04 4.32 4.48 1xn5A5 THR 91 HG23 0.09 0.01 -0.08 -0.04 1.22 1.20 1xn5A5 ILE 92 H 0.01 0.56 0.29 -0.55 8.25 8.56 1xn5A5 ILE 92 HA -0.03 0.20 1.04 -0.75 4.18 4.64 1xn5A5 ILE 92 HB -0.01 0.13 0.17 -0.04 1.89 2.14 1xn5A5 ILE 92 HG12 -0.01 -0.12 -0.14 -0.04 1.49 1.18 1xn5A5 ILE 92 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.08 1xn5A5 ILE 92 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 1xn5A5 ILE 92 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1xn5A5 PHE 93 H 0.04 0.72 0.39 -0.55 8.34 8.93 1xn5A5 PHE 93 HA 0.06 0.26 1.10 -0.75 4.62 5.28 1xn5A5 PHE 93 HB2 -0.03 -0.06 -0.17 -0.04 3.15 2.85 1xn5A5 PHE 93 HB3 -0.11 -0.02 0.10 -0.04 3.06 3.00 1xn5A5 PHE 93 HD2 0.10 -0.04 -0.38 -0.04 7.28 6.92 1xn5A5 PHE 93 HE2 0.19 0.00 -0.20 -0.04 7.38 7.33 1xn5A5 PHE 93 HZ -0.27 0.01 -0.14 -0.04 7.32 6.87 1xn5A5 THR 94 H -0.08 0.81 0.40 -0.55 8.28 8.85 1xn5A5 THR 94 HA 0.18 0.22 1.23 -0.75 4.39 5.27 1xn5A5 THR 94 HB 0.08 -0.02 0.12 -0.04 4.32 4.45 1xn5A5 THR 94 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1xn5A5 ILE 95 H 0.16 0.55 0.29 -0.55 8.25 8.70 1xn5A5 ILE 95 HA 0.06 0.23 1.10 -0.75 4.18 4.81 1xn5A5 ILE 95 HB 0.41 -0.00 -0.06 -0.04 1.89 2.19 1xn5A5 ILE 95 HG12 -0.56 -0.05 -0.05 -0.04 1.49 0.78 1xn5A5 ILE 95 HG13 -0.55 -0.01 -0.11 -0.04 1.21 0.50 1xn5A5 ILE 95 HG23 0.22 -0.02 -0.05 -0.04 0.93 1.04 1xn5A5 ILE 95 HD13 -0.32 -0.10 -0.26 -0.04 0.88 0.16 1xn5A5 VAL 96 H -0.26 0.46 0.30 -0.55 8.24 8.19 1xn5A5 VAL 96 HA -0.09 0.16 0.80 -0.75 4.13 4.24 1xn5A5 VAL 96 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 1xn5A5 VAL 96 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 1xn5A5 VAL 96 HG23 0.06 0.04 -0.32 -0.04 0.95 0.68 1xn5A5 HIS 97 H -0.07 0.32 0.03 -0.55 8.41 8.15 1xn5A5 HIS 97 HA -0.25 0.30 1.17 -0.75 4.63 5.09 1xn5A5 HIS 97 HB2 -0.75 0.00 -0.10 -0.04 3.26 2.37 1xn5A5 HIS 97 HB3 -0.18 -0.02 0.07 -0.04 3.20 3.02 1xn5A5 HIS 97 HD2 -0.14 0.14 -0.51 -0.04 6.97 6.41 1xn5A5 HIS 97 HE1 -0.09 -0.03 -0.13 -0.04 7.75 7.46 1xn5A5 SER 98 H -0.37 0.61 0.36 -0.55 8.46 8.51 1xn5A5 SER 98 HA -0.13 0.10 0.67 -0.75 4.49 4.37 1xn5A5 SER 98 HB2 -0.11 0.05 -0.04 -0.04 3.95 3.81 1xn5A5 SER 98 HB3 -0.07 -0.03 0.10 -0.04 3.93 3.89 1xn5A5 GLY 99 H -0.27 0.05 0.17 -0.55 8.43 7.83 1xn5A5 GLY 99 HA2 -0.17 0.07 0.36 -0.51 4.01 3.76 1xn5A5 GLY 99 HA3 -0.33 0.21 1.04 -0.51 4.01 4.42 1xn5A5 TRP 100 H -0.04 0.04 0.17 -0.55 7.97 7.60 1xn5A5 TRP 100 HA -0.10 0.22 0.87 -0.75 4.62 4.86 1xn5A5 TRP 100 HB2 -0.13 0.07 0.02 -0.04 3.23 3.14 1xn5A5 TRP 100 HB3 -0.13 -0.12 0.09 -0.04 3.23 3.02 1xn5A5 TRP 100 HD1 -0.16 0.06 -0.07 -0.04 7.22 7.00 1xn5A5 TRP 100 HE1 -0.28 0.09 -0.20 -0.04 10.20 9.77 1xn5A5 TRP 100 HE3 -0.32 -0.08 -0.01 -0.04 7.59 7.13 1xn5A5 TRP 100 HZ2 -0.17 0.04 -0.15 -0.04 7.44 7.12 1xn5A5 TRP 100 HZ3 -0.76 -0.04 -0.15 -0.04 7.13 6.14 1xn5A5 TRP 100 HH2 -0.53 0.01 -0.17 -0.04 7.19 6.45 1xn5A5 LYS 101 H 0.25 0.03 0.08 -0.55 8.42 8.23 1xn5A5 LYS 101 HA 0.09 0.28 0.82 -0.75 4.32 4.75 1xn5A5 LYS 101 HB2 0.11 -0.04 0.01 -0.04 1.87 1.92 1xn5A5 LYS 101 HB3 0.07 -0.11 0.18 -0.04 1.79 1.89 1xn5A5 LYS 101 HG2 0.10 0.13 -0.14 -0.04 1.46 1.51 1xn5A5 LYS 101 HG3 0.17 -0.02 -0.10 -0.04 1.46 1.47 1xn5A5 LYS 101 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.71 1xn5A5 LYS 101 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 1xn5A5 LYS 101 HE2 0.06 0.05 -0.03 -0.04 2.99 3.04 1xn5A5 LYS 101 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1xn5A5 GLN 102 H 0.04 0.14 0.16 -0.55 8.47 8.27 1xn5A5 GLN 102 HA 0.01 0.07 0.43 -0.75 4.36 4.11 1xn5A5 GLN 102 HB2 0.02 0.03 0.20 -0.04 2.15 2.36 1xn5A5 GLN 102 HB3 0.00 -0.09 -0.01 -0.04 2.02 1.88 1xn5A5 GLN 102 HG2 0.00 -0.02 0.11 -0.04 2.40 2.45 1xn5A5 GLN 102 HG3 0.01 0.07 0.07 -0.04 2.39 2.50 1xn5A5 GLN 102 HE21 -0.01 -0.07 -0.11 -0.04 6.97 6.75 1xn5A5 GLN 102 HE22 -0.01 0.08 -0.06 -0.04 7.69 7.65 1xn5A5 GLY 103 H -0.03 0.16 0.14 -0.55 8.43 8.15 1xn5A5 GLY 103 HA2 -0.09 0.06 0.43 -0.51 4.01 3.90 1xn5A5 GLY 103 HA3 -0.08 0.09 0.40 -0.51 4.01 3.92 1xn5A5 ASP 104 H -0.02 0.75 0.08 -0.55 8.40 8.66 1xn5A5 ASP 104 HA -0.02 0.05 0.42 -0.75 4.63 4.32 1xn5A5 ASP 104 HB2 -0.02 -0.04 -0.53 -0.04 2.71 2.08 1xn5A5 ASP 104 HB3 -0.01 -0.02 -0.14 -0.04 2.70 2.49 1xn5A5 THR 105 H 0.01 0.03 0.03 -0.55 8.28 7.80 1xn5A5 THR 105 HA 0.02 0.11 0.41 -0.75 4.39 4.18 1xn5A5 THR 105 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 1xn5A5 THR 105 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.13 1xn5A5 LYS 106 H 0.03 0.20 0.23 -0.55 8.42 8.33 1xn5A5 LYS 106 HA 0.05 -0.07 1.09 -0.75 4.32 4.64 1xn5A5 LYS 106 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 1xn5A5 LYS 106 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 1xn5A5 LYS 106 HG2 0.05 0.24 -0.15 -0.04 1.46 1.56 1xn5A5 LYS 106 HG3 0.05 -0.06 -0.06 -0.04 1.46 1.36 1xn5A5 LYS 106 HD2 0.04 0.32 -0.02 -0.04 1.69 2.00 1xn5A5 LYS 106 HD3 0.03 -0.09 0.00 -0.04 1.68 1.59 1xn5A5 LYS 106 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.88 1xn5A5 LYS 106 HE3 0.04 0.06 -0.07 -0.04 2.99 2.98 1xn5A5 VAL 107 H 0.09 0.25 0.27 -0.55 8.24 8.30 1xn5A5 VAL 107 HA 0.12 0.06 0.57 -0.75 4.13 4.12 1xn5A5 VAL 107 HB 0.14 0.34 0.11 -0.04 2.12 2.66 1xn5A5 VAL 107 HG13 0.18 -0.05 -0.14 -0.04 0.97 0.93 1xn5A5 VAL 107 HG23 0.24 -0.03 -0.11 -0.04 0.95 1.01 1xn5A5 GLU 108 H 0.07 0.17 0.13 -0.55 8.60 8.42 1xn5A5 GLU 108 HA 0.04 0.19 0.65 -0.75 4.29 4.42 1xn5A5 GLU 108 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1xn5A5 GLU 108 HB3 0.03 0.03 0.16 -0.04 1.99 2.16 1xn5A5 GLU 108 HG2 0.02 0.01 0.15 -0.04 2.34 2.49 1xn5A5 GLU 108 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1xn5A5 LYS 109 H 0.07 0.13 -0.80 -0.55 8.42 7.26 1xn5A5 LYS 109 HA 0.04 0.12 0.39 -0.75 4.32 4.11 1xn5A5 LYS 109 HB2 -0.01 0.09 -0.33 -0.04 1.87 1.57 1xn5A5 LYS 109 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.69 1xn5A5 LYS 109 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 1xn5A5 LYS 109 HG3 0.04 0.01 0.12 -0.04 1.46 1.59 1xn5A5 LYS 109 HD2 -0.01 0.05 0.06 -0.04 1.69 1.74 1xn5A5 LYS 109 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.54 1xn5A5 LYS 109 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 1xn5A5 LYS 109 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1xn5A5 ALA 110 H 0.07 0.26 -0.13 -0.55 8.40 8.05 1xn5A5 ALA 110 HA 0.10 0.01 0.40 -0.75 4.34 4.09 1xn5A5 ALA 110 HB3 0.12 -0.00 -0.08 -0.04 1.41 1.40 1xn5A5 GLY 111 H 0.07 0.16 0.12 -0.55 8.43 8.24 1xn5A5 GLY 111 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1xn5A5 GLY 111 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1xn5A5 ALA 112 H 0.08 -0.07 -0.57 -0.55 8.40 7.29 1xn5A5 ALA 112 HA 0.05 0.08 0.54 -0.75 4.34 4.25 1xn5A5 ALA 112 HB3 0.07 0.00 -0.01 -0.04 1.41 1.43 1xn5A5 GLU 113 H 0.03 0.09 0.22 -0.55 8.60 8.39 1xn5A5 GLU 113 HA 0.06 0.05 0.80 -0.75 4.29 4.44 1xn5A5 GLU 113 HB2 0.01 -0.10 0.18 -0.04 2.09 2.14 1xn5A5 GLU 113 HB3 0.01 0.14 0.21 -0.04 1.99 2.31 1xn5A5 GLU 113 HG2 0.02 0.12 0.02 -0.04 2.34 2.46 1xn5A5 GLU 113 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1xn5A5 SER 114 H 0.07 0.32 0.21 -0.55 8.46 8.51 1xn5A5 SER 114 HA 0.17 0.11 0.36 -0.75 4.49 4.38 1xn5A5 SER 114 HB2 0.18 0.02 0.03 -0.04 3.95 4.14 1xn5A5 SER 114 HB3 0.06 0.16 0.04 -0.04 3.93 4.14 1xn5A5 ALA 115 H -0.05 0.21 -0.13 -0.55 8.40 7.89 1xn5A5 ALA 115 HA -0.28 0.11 0.38 -0.75 4.34 3.79 1xn5A5 ALA 115 HB3 -0.11 0.03 0.01 -0.04 1.41 1.31 1xn5A5 VAL 116 H -0.03 0.01 -0.38 -0.55 8.24 7.29 1xn5A5 VAL 116 HA -0.03 0.10 0.41 -0.75 4.13 3.86 1xn5A5 VAL 116 HB 0.02 0.03 0.21 -0.04 2.12 2.33 1xn5A5 VAL 116 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 1xn5A5 VAL 116 HG23 -0.00 0.01 0.07 -0.04 0.95 0.98 1xn5A5 VAL 117 H -0.00 0.77 -0.07 -0.55 8.24 8.39 1xn5A5 VAL 117 HA 0.04 0.01 0.42 -0.75 4.13 3.84 1xn5A5 VAL 117 HB 0.14 0.04 0.10 -0.04 2.12 2.35 1xn5A5 VAL 117 HG13 0.38 0.00 -0.15 -0.04 0.97 1.16 1xn5A5 VAL 117 HG23 0.16 0.02 -0.13 -0.04 0.95 0.96 1xn5A5 HIS 118 H -0.39 0.99 -0.01 -0.55 8.41 8.45 1xn5A5 HIS 118 HA -1.88 -0.01 0.29 -0.75 4.63 2.28 1xn5A5 HIS 118 HB2 -2.14 -0.07 0.04 -0.04 3.26 1.05 1xn5A5 HIS 118 HB3 -0.73 0.03 0.19 -0.04 3.20 2.65 1xn5A5 HIS 118 HD2 -1.07 -0.00 -0.06 -0.04 6.97 5.80 1xn5A5 HIS 118 HE1 -0.19 -0.01 -0.09 -0.04 7.75 7.43 1xn5A5 GLU 119 H -0.08 0.59 -0.21 -0.55 8.60 8.35 1xn5A5 GLU 119 HA -0.20 0.03 0.39 -0.75 4.29 3.75 1xn5A5 GLU 119 HB2 -0.03 0.10 0.16 -0.04 2.09 2.28 1xn5A5 GLU 119 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 1xn5A5 GLU 119 HG2 0.08 -0.03 0.03 -0.04 2.34 2.38 1xn5A5 GLU 119 HG3 0.10 0.14 0.10 -0.04 2.34 2.64 1xn5A5 ARG 120 H -0.07 0.54 -0.15 -0.55 8.46 8.23 1xn5A5 ARG 120 HA 0.01 0.00 0.42 -0.75 4.34 4.01 1xn5A5 ARG 120 HB2 0.01 0.10 0.30 -0.04 1.90 2.27 1xn5A5 ARG 120 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 1xn5A5 ARG 120 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 1xn5A5 ARG 120 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1xn5A5 ARG 120 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.19 1xn5A5 ARG 120 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.20 1xn5A5 MET 121 H 0.02 0.85 0.12 -0.55 8.47 8.91 1xn5A5 MET 121 HA 0.09 -0.02 0.34 -0.75 4.52 4.18 1xn5A5 MET 121 HB2 0.21 0.14 0.02 -0.04 2.15 2.48 1xn5A5 MET 121 HB3 0.49 0.01 -0.13 -0.04 2.03 2.36 1xn5A5 MET 121 HG2 0.16 -0.03 0.01 -0.04 2.63 2.73 1xn5A5 MET 121 HG3 0.38 -0.02 -0.05 -0.04 2.56 2.83 1xn5A5 MET 121 HE3 0.25 -0.00 -0.07 -0.04 2.10 2.23 1xn5A5 ASP 122 H -0.09 0.60 -0.44 -0.55 8.40 7.92 1xn5A5 ASP 122 HA 0.22 -0.02 0.35 -0.75 4.63 4.43 1xn5A5 ASP 122 HB2 -0.52 0.06 0.09 -0.04 2.71 2.31 1xn5A5 ASP 122 HB3 -0.21 0.12 0.22 -0.04 2.70 2.79 1xn5A5 ARG 123 H 0.03 0.68 -0.06 -0.55 8.46 8.57 1xn5A5 ARG 123 HA 0.12 -0.01 0.40 -0.75 4.34 4.09 1xn5A5 ARG 123 HB2 0.05 0.23 0.30 -0.04 1.90 2.44 1xn5A5 ARG 123 HB3 0.07 -0.08 0.01 -0.04 1.80 1.76 1xn5A5 ARG 123 HG2 0.05 -0.06 0.08 -0.04 1.67 1.70 1xn5A5 ARG 123 HG3 0.02 0.13 0.08 -0.04 1.67 1.86 1xn5A5 ARG 123 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1xn5A5 ARG 123 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1xn5A5 GLY 124 H 0.09 0.52 -0.04 -0.55 8.43 8.46 1xn5A5 GLY 124 HA2 0.09 -0.02 0.37 -0.51 4.01 3.94 1xn5A5 GLY 124 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 1xn5A5 TRP 125 H 0.30 0.64 -0.33 -0.55 7.97 8.04 1xn5A5 TRP 125 HA 0.24 -0.01 0.34 -0.75 4.62 4.43 1xn5A5 TRP 125 HB2 0.12 0.16 0.25 -0.04 3.23 3.71 1xn5A5 TRP 125 HB3 0.16 -0.04 -0.05 -0.04 3.23 3.27 1xn5A5 TRP 125 HD1 0.18 -0.03 -0.29 -0.04 7.22 7.04 1xn5A5 TRP 125 HE1 -0.48 -0.05 -0.11 -0.04 10.20 9.52 1xn5A5 TRP 125 HE3 0.33 -0.02 -0.00 -0.04 7.59 7.86 1xn5A5 TRP 125 HZ2 0.25 -0.03 -0.10 -0.04 7.44 7.53 1xn5A5 TRP 125 HZ3 0.67 -0.00 -0.10 -0.04 7.13 7.66 1xn5A5 TRP 125 HH2 0.41 -0.00 -0.10 -0.04 7.19 7.45 1xn5A5 HIS 126 H 0.41 0.68 -0.08 -0.55 8.41 8.87 1xn5A5 HIS 126 HA 0.21 0.02 0.30 -0.75 4.63 4.41 1xn5A5 HIS 126 HB2 0.13 0.10 0.12 -0.04 3.26 3.57 1xn5A5 HIS 126 HB3 0.11 0.02 0.07 -0.04 3.20 3.36 1xn5A5 HIS 126 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 1xn5A5 HIS 126 HE1 0.04 0.26 0.07 -0.04 7.75 8.07 1xn5A5 ASP 127 H 0.20 0.80 -0.02 -0.55 8.40 8.83 1xn5A5 ASP 127 HA 0.03 -0.04 0.31 -0.75 4.63 4.18 1xn5A5 ASP 127 HB2 0.10 0.09 0.15 -0.04 2.71 3.01 1xn5A5 ASP 127 HB3 0.06 -0.09 0.02 -0.04 2.70 2.65 1xn5A5 LEU 128 H 0.20 0.88 -0.29 -0.55 8.37 8.61 1xn5A5 LEU 128 HA 0.16 -0.05 0.46 -0.75 4.35 4.16 1xn5A5 LEU 128 HB2 0.16 0.00 0.09 -0.04 1.64 1.85 1xn5A5 LEU 128 HB3 0.34 0.17 0.18 -0.04 1.64 2.29 1xn5A5 LEU 128 HG 0.68 -0.08 -0.33 -0.04 1.64 1.86 1xn5A5 LEU 128 HD13 0.40 0.01 -0.07 -0.04 0.93 1.23 1xn5A5 LEU 128 HD23 0.39 -0.01 -0.09 -0.04 0.89 1.15 1xn5A5 VAL 129 H 0.28 0.69 -0.13 -0.55 8.24 8.53 1xn5A5 VAL 129 HA -0.22 -0.00 0.59 -0.75 4.13 3.74 1xn5A5 VAL 129 HB 0.21 -0.02 -0.03 -0.04 2.12 2.24 1xn5A5 VAL 129 HG13 0.35 0.02 -0.04 -0.04 0.97 1.26 1xn5A5 VAL 129 HG23 -0.59 -0.03 -0.07 -0.04 0.95 0.22 1xn5A5 ASN 130 H 0.02 0.15 -0.85 -0.55 8.53 7.30 1xn5A5 ASN 130 HA 0.09 0.18 1.00 -0.75 4.76 5.27 1xn5A5 ASN 130 HB2 -0.02 0.09 0.18 -0.04 2.88 3.08 1xn5A5 ASN 130 HB3 -0.03 -0.10 0.00 -0.04 2.79 2.62 1xn5A5 ASN 130 HD21 -0.35 -0.03 -0.04 -0.04 7.03 6.57 1xn5A5 ASN 130 HD22 -0.11 -0.05 -0.05 -0.04 7.74 7.50 1xn5A5 GLU 131 H -0.03 0.31 0.26 -0.55 8.60 8.60 1xn5A5 GLU 131 HA -0.17 0.20 1.00 -0.75 4.29 4.58 1xn5A5 GLU 131 HB2 -0.06 0.01 0.03 -0.04 2.09 2.04 1xn5A5 GLU 131 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.93 1xn5A5 GLU 131 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1xn5A5 GLU 131 HG3 -0.01 0.03 0.26 -0.04 2.34 2.58 1xn5A5 ARG 132 H -0.02 0.23 0.29 -0.55 8.46 8.41 1xn5A5 ARG 132 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1xn5A5 ARG 132 HB2 0.11 0.25 0.31 -0.04 1.90 2.53 1xn5A5 ARG 132 HB3 0.15 0.09 0.13 -0.04 1.80 2.13 1xn5A5 ARG 132 HG2 0.04 -0.13 0.16 -0.04 1.67 1.69 1xn5A5 ARG 132 HG3 0.09 0.02 0.02 -0.04 1.67 1.75 1xn5A5 ARG 132 HD2 0.09 0.06 0.05 -0.04 3.22 3.38 1xn5A5 ARG 132 HD3 0.08 0.03 0.08 -0.04 3.22 3.37 1xn5A5 LEU 133 H -0.21 0.17 -0.23 -0.55 8.37 7.55 1xn5A5 LEU 133 HA -0.45 0.19 0.53 -0.75 4.35 3.86 1xn5A5 LEU 133 HB2 -1.18 0.06 -0.06 -0.04 1.64 0.42 1xn5A5 LEU 133 HB3 -0.54 -0.04 0.03 -0.04 1.64 1.05 1xn5A5 LEU 133 HG -0.66 -0.04 -0.46 -0.04 1.64 0.44 1xn5A5 LEU 133 HD13 -0.97 0.00 -0.13 -0.04 0.93 -0.21 1xn5A5 LEU 133 HD23 -1.20 -0.00 -0.16 -0.04 0.89 -0.52 1xn5A5 ARG 134 H -0.68 0.07 -0.37 -0.55 8.46 6.93 1xn5A5 ARG 134 HA -1.01 -0.00 0.25 -0.75 4.34 2.82 1xn5A5 ARG 134 HB2 -1.50 0.15 0.03 -0.04 1.90 0.54 1xn5A5 ARG 134 HB3 -0.45 0.08 0.12 -0.04 1.80 1.51 1xn5A5 ARG 134 HG2 -0.34 -0.08 0.00 -0.04 1.67 1.21 1xn5A5 ARG 134 HG3 -0.59 -0.07 0.05 -0.04 1.67 1.01 1xn5A5 ARG 134 HD2 0.03 -0.03 0.08 -0.04 3.22 3.25 1xn5A5 ARG 134 HD3 -0.11 0.10 0.09 -0.04 3.22 3.26 1xn5A5 GLN 135 H -0.26 0.75 -0.46 -0.55 8.47 7.95 1xn5A5 GLN 135 HA -0.15 -0.02 0.40 -0.75 4.36 3.83 1xn5A5 GLN 135 HB2 -0.10 0.15 0.03 -0.04 2.15 2.20 1xn5A5 GLN 135 HB3 -0.06 0.08 -0.03 -0.04 2.02 1.97 1xn5A5 GLN 135 HG2 -0.06 -0.01 0.09 -0.04 2.40 2.38 1xn5A5 GLN 135 HG3 -0.07 -0.05 0.00 -0.04 2.39 2.24 1xn5A5 GLN 135 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1xn5A5 GLN 135 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1xn5A5 ILE 136 H -0.29 0.69 -0.67 -0.55 8.25 7.42 1xn5A5 ILE 136 HA -0.42 0.11 0.60 -0.75 4.18 3.72 1xn5A5 ILE 136 HB -0.26 0.07 0.06 -0.04 1.89 1.72 1xn5A5 ILE 136 HG12 -0.15 0.10 0.16 -0.04 1.49 1.56 1xn5A5 ILE 136 HG13 0.10 -0.07 -0.00 -0.04 1.21 1.19 1xn5A5 ILE 136 HG23 -0.24 -0.01 0.01 -0.04 0.93 0.65 1xn5A5 ILE 136 HD13 -0.17 0.03 -0.16 -0.04 0.88 0.53 1xn5A5 VAL 137 H -0.24 0.30 -0.16 -0.55 8.24 7.58 1xn5A5 VAL 137 HA -0.11 0.16 0.83 -0.75 4.13 4.26 1xn5A5 VAL 137 HB -0.05 -0.07 0.01 -0.04 2.12 1.96 1xn5A5 VAL 137 HG13 -0.08 -0.01 -0.30 -0.04 0.97 0.54 1xn5A5 VAL 137 HG23 -0.16 0.03 -0.10 -0.04 0.95 0.68 1xn5A5 GLU 138 H -0.18 0.43 0.01 -0.55 8.60 8.32 1xn5A5 GLU 138 HA -0.07 0.21 0.74 -0.75 4.29 4.41 1xn5A5 GLU 138 HB2 -0.15 0.16 -0.04 -0.04 2.09 2.02 1xn5A5 GLU 138 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.86 1xn5A5 GLU 138 HG2 -0.06 0.08 -0.13 -0.04 2.34 2.19 1xn5A5 GLU 138 HG3 -0.10 -0.07 -0.02 -0.04 2.34 2.12