============================================================================= 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 3.687 5.096 9.153 -99.200 -91.000 TRP 21 1.040 13.042 -4.249 4.085 -99.200 -91.000 TRP6 21 1.020 11.967 -3.782 2.050 -99.200 -91.000 PHE 32 1.000 -0.766 -6.778 12.805 -99.200 -91.000 TRP 33 1.040 0.261 -2.576 6.167 -99.200 -91.000 TRP6 33 1.020 0.215 -1.397 4.137 -99.200 -91.000 PHE 34 1.000 -2.261 -5.576 0.211 -99.200 -91.000 HIS 45 0.900 6.207 -15.351 -3.685 -99.200 -91.000 HIS 46 0.900 5.045 -18.346 -8.535 -99.200 -91.000 PHE 47 1.000 1.283 -11.153 -3.559 -99.200 -91.000 HIS 48 0.900 -4.208 -16.366 -6.692 -99.200 -91.000 PHE 53 1.000 -15.281 -4.901 -3.057 -99.200 -91.000 PHE 71 1.000 1.346 -4.379 -3.798 -99.200 -91.000 TRP 73 1.040 -5.075 -6.807 -5.650 -99.200 -91.000 TRP6 73 1.020 -6.045 -5.083 -4.385 -99.200 -91.000 TRP 78 1.040 -6.688 0.371 -10.636 -99.200 -91.000 TRP6 78 1.020 -8.555 0.078 -9.241 -99.200 -91.000 PHE 82 1.000 3.435 -0.710 -0.792 -99.200 -91.000 HIS 83 0.900 9.428 4.012 -4.578 -99.200 -91.000 PHE 93 1.000 4.859 2.582 3.463 -99.200 -91.000 HIS 97 0.900 -3.394 2.250 -6.334 -99.200 -91.000 TRP 100 1.040 -6.061 5.843 -9.950 -99.200 -91.000 TRP6 100 1.020 -8.096 5.419 -8.858 -99.200 -91.000 HIS 118 0.900 -8.190 10.470 -7.400 -99.200 -91.000 TRP 125 1.040 -4.529 3.385 -2.105 -99.200 -91.000 TRP6 125 1.020 -2.666 2.106 -1.470 -99.200 -91.000 HIS 126 0.900 -2.385 10.705 3.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn5A4 MET 1 HA -0.00 -0.01 0.12 -0.75 4.52 3.87 1xn5A4 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 1xn5A4 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.02 1xn5A4 MET 1 HG2 0.00 -0.02 0.03 -0.04 2.63 2.60 1xn5A4 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1xn5A4 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1xn5A4 THR 2 H -0.01 0.16 0.07 -0.55 8.28 7.96 1xn5A4 THR 2 HA -0.02 -0.01 0.44 -0.75 4.39 4.04 1xn5A4 THR 2 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 1xn5A4 THR 2 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1xn5A4 ARG 3 H -0.03 0.13 0.09 -0.55 8.46 8.10 1xn5A4 ARG 3 HA -0.02 0.11 0.88 -0.75 4.34 4.56 1xn5A4 ARG 3 HB2 -0.02 0.04 -0.08 -0.04 1.90 1.80 1xn5A4 ARG 3 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 1xn5A4 ARG 3 HG2 -0.04 -0.01 -0.45 -0.04 1.67 1.13 1xn5A4 ARG 3 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 1xn5A4 ARG 3 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 1xn5A4 ARG 3 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 1xn5A4 LEU 4 H -0.04 0.19 -0.05 -0.55 8.37 7.92 1xn5A4 LEU 4 HA -0.30 0.21 0.91 -0.75 4.35 4.41 1xn5A4 LEU 4 HB2 -0.01 0.22 0.07 -0.04 1.64 1.88 1xn5A4 LEU 4 HB3 -0.44 0.03 -0.03 -0.04 1.64 1.16 1xn5A4 LEU 4 HG -0.10 -0.13 -0.36 -0.04 1.64 1.01 1xn5A4 LEU 4 HD13 0.09 -0.01 -0.34 -0.04 0.93 0.63 1xn5A4 LEU 4 HD23 -0.52 -0.01 -0.11 -0.04 0.89 0.21 1xn5A4 PRO 5 HA -0.03 0.07 0.46 -0.51 4.44 4.43 1xn5A4 PRO 5 HB2 -0.05 0.09 0.12 -0.04 2.28 2.40 1xn5A4 PRO 5 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.00 1xn5A4 PRO 5 HG2 -0.05 0.08 0.01 -0.04 2.03 2.03 1xn5A4 PRO 5 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 1xn5A4 PRO 5 HD2 -0.24 0.08 0.16 -0.04 3.68 3.63 1xn5A4 PRO 5 HD3 -0.13 0.35 0.08 -0.04 3.65 3.91 1xn5A4 ASP 6 H -0.03 0.05 0.17 -0.55 8.40 8.04 1xn5A4 ASP 6 HA -0.02 0.11 0.53 -0.75 4.63 4.50 1xn5A4 ASP 6 HB2 -0.04 -0.04 0.01 -0.04 2.71 2.60 1xn5A4 ASP 6 HB3 -0.01 0.06 0.03 -0.04 2.70 2.73 1xn5A4 ILE 7 H -0.14 0.60 0.26 -0.55 8.25 8.42 1xn5A4 ILE 7 HA -0.20 0.19 0.70 -0.75 4.18 4.12 1xn5A4 ILE 7 HB -0.26 -0.02 0.21 -0.04 1.89 1.78 1xn5A4 ILE 7 HG12 -0.58 0.04 -0.06 -0.04 1.49 0.84 1xn5A4 ILE 7 HG13 -0.73 0.05 -0.03 -0.04 1.21 0.46 1xn5A4 ILE 7 HG23 -0.30 -0.00 0.01 -0.04 0.93 0.60 1xn5A4 ILE 7 HD13 -1.08 0.02 -0.00 -0.04 0.88 -0.22 1xn5A4 LYS 8 H -0.10 0.34 -0.30 -0.55 8.42 7.80 1xn5A4 LYS 8 HA -0.10 0.20 0.83 -0.75 4.32 4.49 1xn5A4 LYS 8 HB2 -0.04 -0.11 0.07 -0.04 1.87 1.74 1xn5A4 LYS 8 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 1xn5A4 LYS 8 HG2 -0.04 -0.03 -0.28 -0.04 1.46 1.08 1xn5A4 LYS 8 HG3 -0.01 0.21 0.09 -0.04 1.46 1.71 1xn5A4 LYS 8 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 1xn5A4 LYS 8 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.53 1xn5A4 LYS 8 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1xn5A4 LYS 8 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.82 1xn5A4 LYS 9 H -0.03 0.67 0.46 -0.55 8.42 8.96 1xn5A4 LYS 9 HA -0.10 0.15 0.80 -0.75 4.32 4.42 1xn5A4 LYS 9 HB2 0.00 0.01 -0.09 -0.04 1.87 1.75 1xn5A4 LYS 9 HB3 0.10 0.03 -0.01 -0.04 1.79 1.87 1xn5A4 LYS 9 HG2 -0.43 -0.04 -0.02 -0.04 1.46 0.93 1xn5A4 LYS 9 HG3 -0.37 0.03 0.13 -0.04 1.46 1.21 1xn5A4 LYS 9 HD2 -0.15 0.01 -0.89 -0.04 1.69 0.61 1xn5A4 LYS 9 HD3 -0.06 -0.02 -0.21 -0.04 1.68 1.35 1xn5A4 LYS 9 HE2 -0.13 -0.05 -0.08 -0.04 2.99 2.68 1xn5A4 LYS 9 HE3 -0.31 -0.04 -0.03 -0.04 2.99 2.57 1xn5A4 GLU 10 H 0.03 0.27 0.21 -0.55 8.60 8.56 1xn5A4 GLU 10 HA 0.10 0.23 0.98 -0.75 4.29 4.84 1xn5A4 GLU 10 HB2 0.02 0.01 -0.16 -0.04 2.09 1.91 1xn5A4 GLU 10 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1xn5A4 GLU 10 HG2 0.03 0.24 0.04 -0.04 2.34 2.61 1xn5A4 GLU 10 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.17 1xn5A4 VAL 11 H -0.02 0.74 0.44 -0.55 8.24 8.85 1xn5A4 VAL 11 HA -0.09 0.14 0.95 -0.75 4.13 4.38 1xn5A4 VAL 11 HB -0.57 -0.05 0.07 -0.04 2.12 1.53 1xn5A4 VAL 11 HG13 0.03 0.02 0.10 -0.04 0.97 1.07 1xn5A4 VAL 11 HG23 -0.30 -0.03 0.03 -0.04 0.95 0.61 1xn5A4 ARG 12 H -0.22 0.23 0.18 -0.55 8.46 8.11 1xn5A4 ARG 12 HA -0.24 0.24 1.17 -0.75 4.34 4.76 1xn5A4 ARG 12 HB2 -0.07 -0.00 -0.06 -0.04 1.90 1.72 1xn5A4 ARG 12 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 1xn5A4 ARG 12 HG2 -0.01 -0.01 -0.41 -0.04 1.67 1.20 1xn5A4 ARG 12 HG3 -0.03 0.06 -0.11 -0.04 1.67 1.54 1xn5A4 ARG 12 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.03 1xn5A4 ARG 12 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 1xn5A4 PHE 13 H -0.12 0.47 0.24 -0.55 8.34 8.38 1xn5A4 PHE 13 HA -0.05 0.21 0.97 -0.75 4.62 5.00 1xn5A4 PHE 13 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.01 1xn5A4 PHE 13 HB3 -0.07 0.04 -0.09 -0.04 3.06 2.90 1xn5A4 PHE 13 HD2 -0.11 0.06 -0.20 -0.04 7.28 6.99 1xn5A4 PHE 13 HE2 -0.44 0.14 -0.15 -0.04 7.38 6.90 1xn5A4 PHE 13 HZ -0.36 0.04 -0.41 -0.04 7.32 6.55 1xn5A4 ASN 14 H 0.10 0.22 0.13 -0.55 8.53 8.43 1xn5A4 ASN 14 HA 0.05 0.09 0.86 -0.75 4.76 5.01 1xn5A4 ASN 14 HB2 0.03 -0.00 0.19 -0.04 2.88 3.05 1xn5A4 ASN 14 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1xn5A4 ASN 14 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 1xn5A4 ASN 14 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1xn5A4 ALA 15 H 0.04 0.25 0.23 -0.55 8.40 8.38 1xn5A4 ALA 15 HA 0.01 0.09 0.29 -0.75 4.34 3.98 1xn5A4 ALA 15 HB3 0.01 0.01 -0.20 -0.04 1.41 1.20 1xn5A4 PRO 16 HA 0.03 0.13 0.60 -0.51 4.44 4.69 1xn5A4 PRO 16 HB2 0.04 -0.15 0.09 -0.04 2.28 2.22 1xn5A4 PRO 16 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 1xn5A4 PRO 16 HG2 0.03 -0.01 0.15 -0.04 2.03 2.15 1xn5A4 PRO 16 HG3 0.02 0.14 0.10 -0.04 2.03 2.25 1xn5A4 PRO 16 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 1xn5A4 PRO 16 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 1xn5A4 ILE 17 H 0.04 0.26 0.20 -0.55 8.25 8.20 1xn5A4 ILE 17 HA 0.10 0.09 0.28 -0.75 4.18 3.89 1xn5A4 ILE 17 HB 0.02 0.04 0.15 -0.04 1.89 2.06 1xn5A4 ILE 17 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.35 1xn5A4 ILE 17 HG13 0.06 -0.00 0.04 -0.04 1.21 1.27 1xn5A4 ILE 17 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1xn5A4 ILE 17 HD13 -0.07 0.03 -0.01 -0.04 0.88 0.80 1xn5A4 GLU 18 H 0.08 0.03 -0.50 -0.55 8.60 7.67 1xn5A4 GLU 18 HA 0.23 0.10 0.34 -0.75 4.29 4.21 1xn5A4 GLU 18 HB2 0.07 -0.04 0.06 -0.04 2.09 2.14 1xn5A4 GLU 18 HB3 0.08 0.07 -0.06 -0.04 1.99 2.03 1xn5A4 GLU 18 HG2 0.18 0.01 0.04 -0.04 2.34 2.53 1xn5A4 GLU 18 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 1xn5A4 LYS 19 H 0.08 0.30 -0.15 -0.55 8.42 8.09 1xn5A4 LYS 19 HA 0.05 0.08 0.44 -0.75 4.32 4.13 1xn5A4 LYS 19 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 1xn5A4 LYS 19 HB3 0.03 0.05 0.09 -0.04 1.79 1.91 1xn5A4 LYS 19 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.36 1xn5A4 LYS 19 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 1xn5A4 LYS 19 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.63 1xn5A4 LYS 19 HD3 -0.03 0.08 0.05 -0.04 1.68 1.75 1xn5A4 LYS 19 HE2 -0.05 0.14 0.04 -0.04 2.99 3.09 1xn5A4 LYS 19 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1xn5A4 VAL 20 H 0.10 0.39 -0.13 -0.55 8.24 8.05 1xn5A4 VAL 20 HA 0.07 0.10 0.21 -0.75 4.13 3.75 1xn5A4 VAL 20 HB 0.19 0.02 -0.11 -0.04 2.12 2.18 1xn5A4 VAL 20 HG13 0.29 0.01 -0.19 -0.04 0.97 1.05 1xn5A4 VAL 20 HG23 0.11 0.01 -0.25 -0.04 0.95 0.78 1xn5A4 TRP 21 H 0.29 0.46 -0.61 -0.55 7.97 7.56 1xn5A4 TRP 21 HA 0.03 0.04 0.36 -0.75 4.62 4.29 1xn5A4 TRP 21 HB2 0.01 -0.01 0.04 -0.04 3.23 3.23 1xn5A4 TRP 21 HB3 0.02 0.05 0.13 -0.04 3.23 3.39 1xn5A4 TRP 21 HD1 0.01 0.01 -0.07 -0.04 7.22 7.14 1xn5A4 TRP 21 HE1 0.01 -0.02 -0.03 -0.04 10.20 10.12 1xn5A4 TRP 21 HE3 -0.01 0.04 -0.10 -0.04 7.59 7.48 1xn5A4 TRP 21 HZ2 0.02 -0.16 -0.15 -0.04 7.44 7.10 1xn5A4 TRP 21 HZ3 0.00 0.01 -0.19 -0.04 7.13 6.91 1xn5A4 TRP 21 HH2 0.03 -0.03 -0.20 -0.04 7.19 6.96 1xn5A4 GLU 22 H 0.09 0.42 -0.27 -0.55 8.60 8.29 1xn5A4 GLU 22 HA -0.26 0.03 0.52 -0.75 4.29 3.82 1xn5A4 GLU 22 HB2 0.02 0.20 0.26 -0.04 2.09 2.53 1xn5A4 GLU 22 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.90 1xn5A4 GLU 22 HG2 -0.09 -0.07 0.07 -0.04 2.34 2.21 1xn5A4 GLU 22 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1xn5A4 ALA 23 H 0.02 0.49 -0.33 -0.55 8.40 8.04 1xn5A4 ALA 23 HA 0.05 -0.05 0.48 -0.75 4.34 4.07 1xn5A4 ALA 23 HB3 0.05 0.05 -0.07 -0.04 1.41 1.40 1xn5A4 VAL 24 H -0.07 0.21 -0.78 -0.55 8.24 7.05 1xn5A4 VAL 24 HA 0.08 0.17 0.72 -0.75 4.13 4.34 1xn5A4 VAL 24 HB -0.02 -0.08 0.05 -0.04 2.12 2.04 1xn5A4 VAL 24 HG13 0.29 -0.04 -0.32 -0.04 0.97 0.86 1xn5A4 VAL 24 HG23 0.09 -0.02 -0.06 -0.04 0.95 0.92 1xn5A4 SER 25 H -0.24 0.04 -0.46 -0.55 8.46 7.26 1xn5A4 SER 25 HA -0.47 0.14 0.93 -0.75 4.49 4.33 1xn5A4 SER 25 HB2 -0.51 -0.05 -0.03 -0.04 3.95 3.32 1xn5A4 SER 25 HB3 -1.14 0.19 -0.02 -0.04 3.93 2.92 1xn5A4 THR 26 H -0.16 0.19 -0.03 -0.55 8.28 7.73 1xn5A4 THR 26 HA -0.13 0.31 0.63 -0.75 4.39 4.44 1xn5A4 THR 26 HB -0.07 -0.04 0.16 -0.04 4.32 4.33 1xn5A4 THR 26 HG23 -0.10 0.09 -0.01 -0.04 1.22 1.16 1xn5A4 SER 27 H -0.09 0.16 0.15 -0.55 8.46 8.13 1xn5A4 SER 27 HA -0.15 0.19 0.75 -0.75 4.49 4.53 1xn5A4 SER 27 HB2 -0.09 0.03 0.04 -0.04 3.95 3.89 1xn5A4 SER 27 HB3 -0.13 -0.10 -0.10 -0.04 3.93 3.55 1xn5A4 GLU 28 H -0.06 0.09 0.12 -0.55 8.60 8.20 1xn5A4 GLU 28 HA -0.09 0.12 0.35 -0.75 4.29 3.91 1xn5A4 GLU 28 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 1xn5A4 GLU 28 HB3 0.01 0.09 -0.08 -0.04 1.99 1.97 1xn5A4 GLU 28 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 1xn5A4 GLU 28 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 1xn5A4 GLY 29 H 0.03 -0.04 -0.37 -0.55 8.43 7.50 1xn5A4 GLY 29 HA2 0.32 0.15 0.42 -0.51 4.01 4.38 1xn5A4 GLY 29 HA3 0.12 0.04 0.23 -0.51 4.01 3.89 1xn5A4 LEU 30 H -0.00 -0.02 -0.51 -0.55 8.37 7.30 1xn5A4 LEU 30 HA -0.04 0.19 0.55 -0.75 4.35 4.29 1xn5A4 LEU 30 HB2 -0.13 0.15 0.18 -0.04 1.64 1.80 1xn5A4 LEU 30 HB3 -0.18 -0.06 0.01 -0.04 1.64 1.37 1xn5A4 LEU 30 HG 0.14 0.16 0.08 -0.04 1.64 1.98 1xn5A4 LEU 30 HD13 -0.16 -0.03 -0.32 -0.04 0.93 0.38 1xn5A4 LEU 30 HD23 -0.48 -0.02 -0.06 -0.04 0.89 0.29 1xn5A4 ALA 31 H -0.14 0.85 0.08 -0.55 8.40 8.64 1xn5A4 ALA 31 HA -0.35 -0.17 0.05 -0.75 4.34 3.12 1xn5A4 ALA 31 HB3 -0.19 -0.03 -0.21 -0.04 1.41 0.94 1xn5A4 PHE 32 H 0.10 0.08 -1.31 -0.55 8.34 6.67 1xn5A4 PHE 32 HA -0.01 -0.03 0.26 -0.75 4.62 4.07 1xn5A4 PHE 32 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 1xn5A4 PHE 32 HB3 0.21 0.06 -0.06 -0.04 3.06 3.24 1xn5A4 PHE 32 HD2 0.02 0.00 0.06 -0.04 7.28 7.33 1xn5A4 PHE 32 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.26 1xn5A4 PHE 32 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.20 1xn5A4 TRP 33 H -0.13 0.68 -0.41 -0.55 7.97 7.57 1xn5A4 TRP 33 HA 0.04 0.13 0.72 -0.75 4.62 4.76 1xn5A4 TRP 33 HB2 -0.02 -0.10 -0.18 -0.04 3.23 2.90 1xn5A4 TRP 33 HB3 -0.03 0.12 -0.20 -0.04 3.23 3.08 1xn5A4 TRP 33 HD1 0.01 0.21 0.09 -0.04 7.22 7.49 1xn5A4 TRP 33 HE1 -0.04 0.17 -0.06 -0.04 10.20 10.23 1xn5A4 TRP 33 HE3 0.03 0.02 -0.34 -0.04 7.59 7.26 1xn5A4 TRP 33 HZ2 -0.23 -0.01 -0.08 -0.04 7.44 7.08 1xn5A4 TRP 33 HZ3 0.20 -0.02 -0.15 -0.04 7.13 7.12 1xn5A4 TRP 33 HH2 0.09 -0.04 -0.11 -0.04 7.19 7.10 1xn5A4 PHE 34 H -1.46 0.60 0.13 -0.55 8.34 7.06 1xn5A4 PHE 34 HA -0.64 0.05 0.40 -0.75 4.62 3.67 1xn5A4 PHE 34 HB2 -2.10 -0.01 0.02 -0.04 3.15 1.02 1xn5A4 PHE 34 HB3 -1.15 -0.06 -0.15 -0.04 3.06 1.66 1xn5A4 PHE 34 HD2 -0.50 0.00 -0.10 -0.04 7.28 6.64 1xn5A4 PHE 34 HE2 -0.45 -0.04 -0.14 -0.04 7.38 6.70 1xn5A4 PHE 34 HZ -0.59 -0.03 -0.13 -0.04 7.32 6.53 1xn5A4 MET 35 H -0.77 0.16 -0.12 -0.55 8.47 7.20 1xn5A4 MET 35 HA -0.47 0.20 0.35 -0.75 4.52 3.84 1xn5A4 MET 35 HB2 -1.98 -0.10 -0.38 -0.04 2.15 -0.35 1xn5A4 MET 35 HB3 -0.80 0.03 -0.11 -0.04 2.03 1.10 1xn5A4 MET 35 HG2 -0.33 -0.07 0.05 -0.04 2.63 2.24 1xn5A4 MET 35 HG3 -0.37 0.19 0.30 -0.04 2.56 2.64 1xn5A4 MET 35 HE3 -0.58 -0.04 -0.11 -0.04 2.10 1.33 1xn5A4 GLU 36 H -0.30 0.21 0.13 -0.55 8.60 8.09 1xn5A4 GLU 36 HA -0.19 0.03 0.44 -0.75 4.29 3.81 1xn5A4 GLU 36 HB2 -0.13 0.06 0.18 -0.04 2.09 2.16 1xn5A4 GLU 36 HB3 -0.09 0.01 0.04 -0.04 1.99 1.90 1xn5A4 GLU 36 HG2 -0.15 0.00 0.02 -0.04 2.34 2.17 1xn5A4 GLU 36 HG3 -0.14 0.06 0.08 -0.04 2.34 2.30 1xn5A4 ASN 37 H -0.11 0.24 0.30 -0.55 8.53 8.41 1xn5A4 ASN 37 HA 0.08 0.29 0.66 -0.75 4.76 5.04 1xn5A4 ASN 37 HB2 -0.24 -0.17 0.13 -0.04 2.88 2.56 1xn5A4 ASN 37 HB3 0.03 0.17 -0.15 -0.04 2.79 2.80 1xn5A4 ASN 37 HD21 -0.19 0.53 -0.01 -0.04 7.03 7.31 1xn5A4 ASN 37 HD22 -0.14 -0.10 0.14 -0.04 7.74 7.59 1xn5A4 ASP 38 H 0.14 0.20 0.13 -0.55 8.40 8.32 1xn5A4 ASP 38 HA 0.02 0.24 0.99 -0.75 4.63 5.12 1xn5A4 ASP 38 HB2 0.22 -0.05 0.12 -0.04 2.71 2.95 1xn5A4 ASP 38 HB3 0.25 0.01 0.07 -0.04 2.70 2.99 1xn5A4 LEU 39 H -0.50 -0.00 -0.11 -0.55 8.37 7.21 1xn5A4 LEU 39 HA -0.26 -0.02 0.28 -0.75 4.35 3.61 1xn5A4 LEU 39 HB2 -0.99 -0.01 -0.01 -0.04 1.64 0.59 1xn5A4 LEU 39 HB3 -0.37 0.07 -0.28 -0.04 1.64 1.03 1xn5A4 LEU 39 HG -0.19 -0.33 0.06 -0.04 1.64 1.15 1xn5A4 LEU 39 HD13 -0.37 0.00 -0.05 -0.04 0.93 0.48 1xn5A4 LEU 39 HD23 -0.25 0.07 -0.32 -0.04 0.89 0.35 1xn5A4 LYS 40 H 0.02 -0.04 0.15 -0.55 8.42 8.00 1xn5A4 LYS 40 HA -0.12 0.14 0.66 -0.75 4.32 4.24 1xn5A4 LYS 40 HB2 -0.17 0.13 -0.18 -0.04 1.87 1.61 1xn5A4 LYS 40 HB3 -0.26 -0.02 0.04 -0.04 1.79 1.51 1xn5A4 LYS 40 HG2 -0.11 -0.01 0.10 -0.04 1.46 1.40 1xn5A4 LYS 40 HG3 -0.09 0.00 0.14 -0.04 1.46 1.47 1xn5A4 LYS 40 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.49 1xn5A4 LYS 40 HD3 -0.08 -0.04 0.03 -0.04 1.68 1.55 1xn5A4 LYS 40 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.89 1xn5A4 LYS 40 HE3 -0.03 0.13 -0.02 -0.04 2.99 3.03 1xn5A4 ALA 41 H -0.11 0.04 0.12 -0.55 8.40 7.91 1xn5A4 ALA 41 HA -0.05 -0.04 0.39 -0.75 4.34 3.88 1xn5A4 ALA 41 HB3 -0.21 0.01 0.01 -0.04 1.41 1.18 1xn5A4 GLU 42 H 0.06 0.04 -0.08 -0.55 8.60 8.08 1xn5A4 GLU 42 HA 0.03 0.15 0.69 -0.75 4.29 4.41 1xn5A4 GLU 42 HB2 -0.12 0.08 -0.40 -0.04 2.09 1.61 1xn5A4 GLU 42 HB3 -0.06 -0.07 -0.02 -0.04 1.99 1.80 1xn5A4 GLU 42 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 1xn5A4 GLU 42 HG3 -0.01 0.05 0.18 -0.04 2.34 2.52 1xn5A4 THR 43 H 0.08 0.22 0.11 -0.55 8.28 8.14 1xn5A4 THR 43 HA 0.12 -0.05 0.26 -0.75 4.39 3.96 1xn5A4 THR 43 HB 0.09 0.02 0.14 -0.04 4.32 4.53 1xn5A4 THR 43 HG23 0.06 0.01 -0.09 -0.04 1.22 1.17 1xn5A4 GLY 44 H 0.11 0.42 0.20 -0.55 8.43 8.61 1xn5A4 GLY 44 HA2 0.10 0.05 0.37 -0.51 4.01 4.02 1xn5A4 GLY 44 HA3 0.09 0.06 0.50 -0.51 4.01 4.16 1xn5A4 HIS 45 H 0.19 0.16 -0.07 -0.55 8.41 8.15 1xn5A4 HIS 45 HA -0.14 0.12 0.62 -0.75 4.63 4.47 1xn5A4 HIS 45 HB2 -0.01 0.09 0.04 -0.04 3.26 3.35 1xn5A4 HIS 45 HB3 0.07 -0.12 0.17 -0.04 3.20 3.29 1xn5A4 HIS 45 HD2 0.00 -0.30 -0.07 -0.04 6.97 6.56 1xn5A4 HIS 45 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1xn5A4 HIS 46 H -0.59 0.21 0.16 -0.55 8.41 7.64 1xn5A4 HIS 46 HA -0.12 0.22 1.17 -0.75 4.63 5.15 1xn5A4 HIS 46 HB2 -0.03 0.00 0.06 -0.04 3.26 3.25 1xn5A4 HIS 46 HB3 -0.01 0.03 0.03 -0.04 3.20 3.20 1xn5A4 HIS 46 HD2 0.07 -0.02 0.15 -0.04 6.97 7.13 1xn5A4 HIS 46 HE1 0.08 0.01 0.06 -0.04 7.75 7.85 1xn5A4 PHE 47 H -0.23 0.40 0.13 -0.55 8.34 8.09 1xn5A4 PHE 47 HA -0.06 0.20 0.97 -0.75 4.62 4.97 1xn5A4 PHE 47 HB2 -0.04 -0.13 -0.06 -0.04 3.15 2.87 1xn5A4 PHE 47 HB3 -0.47 0.01 -0.32 -0.04 3.06 2.24 1xn5A4 PHE 47 HD2 -0.05 0.12 -0.23 -0.04 7.28 7.07 1xn5A4 PHE 47 HE2 0.09 0.04 -0.18 -0.04 7.38 7.28 1xn5A4 PHE 47 HZ 0.20 0.08 -0.12 -0.04 7.32 7.44 1xn5A4 HIS 48 H 0.25 0.13 0.16 -0.55 8.41 8.41 1xn5A4 HIS 48 HA -0.10 0.10 0.90 -0.75 4.63 4.78 1xn5A4 HIS 48 HB2 0.04 -0.02 0.06 -0.04 3.26 3.31 1xn5A4 HIS 48 HB3 0.04 0.06 -0.11 -0.04 3.20 3.15 1xn5A4 HIS 48 HD2 0.01 0.01 -0.11 -0.04 6.97 6.83 1xn5A4 HIS 48 HE1 0.01 0.05 -0.14 -0.04 7.75 7.64 1xn5A4 LEU 49 H 0.09 0.72 0.35 -0.55 8.37 8.98 1xn5A4 LEU 49 HA 0.10 0.22 1.03 -0.75 4.35 4.95 1xn5A4 LEU 49 HB2 0.03 -0.03 -0.08 -0.04 1.64 1.51 1xn5A4 LEU 49 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 1xn5A4 LEU 49 HG -0.22 -0.03 -0.19 -0.04 1.64 1.15 1xn5A4 LEU 49 HD13 -0.30 -0.02 -0.13 -0.04 0.93 0.44 1xn5A4 LEU 49 HD23 -1.09 -0.02 -0.10 -0.04 0.89 -0.36 1xn5A4 GLN 50 H -0.05 0.49 0.04 -0.55 8.47 8.41 1xn5A4 GLN 50 HA 0.05 0.16 0.90 -0.75 4.36 4.72 1xn5A4 GLN 50 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.17 1xn5A4 GLN 50 HB3 -0.02 0.04 0.06 -0.04 2.02 2.05 1xn5A4 GLN 50 HG2 0.04 -0.05 -0.43 -0.04 2.40 1.92 1xn5A4 GLN 50 HG3 -0.00 -0.02 -0.15 -0.04 2.39 2.18 1xn5A4 GLN 50 HE21 0.03 0.03 -0.12 -0.04 6.97 6.87 1xn5A4 GLN 50 HE22 -0.00 -0.00 -0.06 -0.04 7.69 7.58 1xn5A4 SER 51 H 0.11 0.21 -0.18 -0.55 8.46 8.06 1xn5A4 SER 51 HA 0.00 0.18 0.65 -0.75 4.49 4.57 1xn5A4 SER 51 HB2 0.33 -0.02 0.05 -0.04 3.95 4.28 1xn5A4 SER 51 HB3 0.28 -0.04 -0.04 -0.04 3.93 4.09 1xn5A4 PRO 52 HA -0.03 0.13 0.51 -0.51 4.44 4.55 1xn5A4 PRO 52 HB2 -0.22 0.03 -0.01 -0.04 2.28 2.05 1xn5A4 PRO 52 HB3 -0.07 0.05 0.09 -0.04 2.02 2.04 1xn5A4 PRO 52 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1xn5A4 PRO 52 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1xn5A4 PRO 52 HD2 0.25 0.06 0.19 -0.04 3.68 4.13 1xn5A4 PRO 52 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 1xn5A4 PHE 53 H 0.31 0.12 -0.17 -0.55 8.34 8.04 1xn5A4 PHE 53 HA 0.05 0.15 0.59 -0.75 4.62 4.65 1xn5A4 PHE 53 HB2 0.14 -0.02 0.08 -0.04 3.15 3.30 1xn5A4 PHE 53 HB3 0.07 0.01 0.19 -0.04 3.06 3.29 1xn5A4 PHE 53 HD2 0.08 0.02 0.01 -0.04 7.28 7.36 1xn5A4 PHE 53 HE2 0.07 0.02 -0.01 -0.04 7.38 7.41 1xn5A4 PHE 53 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.31 1xn5A4 GLY 54 H 0.08 0.25 -0.92 -0.55 8.43 7.29 1xn5A4 GLY 54 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 1xn5A4 GLY 54 HA3 0.10 0.11 0.53 -0.51 4.01 4.25 1xn5A4 PRO 55 HA 0.16 0.06 0.69 -0.51 4.44 4.84 1xn5A4 PRO 55 HB2 0.12 -0.01 0.00 -0.04 2.28 2.35 1xn5A4 PRO 55 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 1xn5A4 PRO 55 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 1xn5A4 PRO 55 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1xn5A4 PRO 55 HD2 0.06 0.09 0.20 -0.04 3.68 4.00 1xn5A4 PRO 55 HD3 0.05 0.11 0.19 -0.04 3.65 3.95 1xn5A4 SER 56 H 0.24 0.38 0.36 -0.55 8.46 8.89 1xn5A4 SER 56 HA 0.14 0.21 0.94 -0.75 4.49 5.02 1xn5A4 SER 56 HB2 0.38 0.02 0.01 -0.04 3.95 4.33 1xn5A4 SER 56 HB3 0.28 -0.02 0.06 -0.04 3.93 4.21 1xn5A4 PRO 57 HA -1.15 0.02 0.64 -0.51 4.44 3.44 1xn5A4 PRO 57 HB2 -0.30 0.07 -0.02 -0.04 2.28 1.99 1xn5A4 PRO 57 HB3 -0.74 0.02 0.06 -0.04 2.02 1.32 1xn5A4 PRO 57 HG2 -0.09 0.04 -0.01 -0.04 2.03 1.93 1xn5A4 PRO 57 HG3 -0.03 0.06 0.04 -0.04 2.03 2.05 1xn5A4 PRO 57 HD2 -0.02 0.03 0.20 -0.04 3.68 3.86 1xn5A4 PRO 57 HD3 0.06 0.20 0.21 -0.04 3.65 4.08 1xn5A4 CYS 58 H -0.53 0.41 0.33 -0.55 8.50 8.16 1xn5A4 CYS 58 HA -0.19 0.12 0.70 -0.75 4.58 4.46 1xn5A4 CYS 58 HB2 -2.49 0.03 -0.02 -0.04 2.97 0.46 1xn5A4 CYS 58 HB3 -0.71 0.04 0.14 -0.04 2.97 2.41 1xn5A4 GLN 59 H -0.04 0.33 0.27 -0.55 8.47 8.48 1xn5A4 GLN 59 HA 0.00 0.22 0.95 -0.75 4.36 4.77 1xn5A4 GLN 59 HB2 -0.01 0.04 -0.12 -0.04 2.15 2.01 1xn5A4 GLN 59 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 1xn5A4 GLN 59 HG2 0.07 -0.06 -0.19 -0.04 2.40 2.19 1xn5A4 GLN 59 HG3 0.10 0.14 0.00 -0.04 2.39 2.60 1xn5A4 GLN 59 HE21 0.05 -0.04 -0.08 -0.04 6.97 6.86 1xn5A4 GLN 59 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.65 1xn5A4 VAL 60 H 0.20 0.58 0.32 -0.55 8.24 8.79 1xn5A4 VAL 60 HA 0.26 0.11 0.88 -0.75 4.13 4.63 1xn5A4 VAL 60 HB 0.20 -0.03 0.19 -0.04 2.12 2.43 1xn5A4 VAL 60 HG13 0.17 0.01 -0.07 -0.04 0.97 1.04 1xn5A4 VAL 60 HG23 0.29 -0.01 0.04 -0.04 0.95 1.24 1xn5A4 THR 61 H 0.15 0.27 0.23 -0.55 8.28 8.38 1xn5A4 THR 61 HA 0.09 0.18 0.86 -0.75 4.39 4.76 1xn5A4 THR 61 HB 0.06 0.03 0.06 -0.04 4.32 4.42 1xn5A4 THR 61 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 1xn5A4 ASP 62 H 0.13 0.28 0.22 -0.55 8.40 8.48 1xn5A4 ASP 62 HA 0.10 0.12 0.60 -0.75 4.63 4.69 1xn5A4 ASP 62 HB2 0.08 -0.07 -0.20 -0.04 2.71 2.48 1xn5A4 ASP 62 HB3 0.10 0.03 -0.14 -0.04 2.70 2.64 1xn5A4 VAL 63 H 0.12 0.21 0.05 -0.55 8.24 8.07 1xn5A4 VAL 63 HA 0.24 0.23 0.73 -0.75 4.13 4.57 1xn5A4 VAL 63 HB 0.16 0.16 0.01 -0.04 2.12 2.41 1xn5A4 VAL 63 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.80 1xn5A4 VAL 63 HG23 0.14 0.04 -0.03 -0.04 0.95 1.05 1xn5A4 GLU 64 H 0.25 0.53 0.20 -0.55 8.60 9.03 1xn5A4 GLU 64 HA 0.22 0.08 0.73 -0.75 4.29 4.55 1xn5A4 GLU 64 HB2 0.09 0.01 -0.12 -0.04 2.09 2.03 1xn5A4 GLU 64 HB3 0.06 -0.00 0.16 -0.04 1.99 2.17 1xn5A4 GLU 64 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1xn5A4 GLU 64 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.36 1xn5A4 ARG 65 H 0.44 0.12 0.08 -0.55 8.46 8.55 1xn5A4 ARG 65 HA -0.15 0.06 0.34 -0.75 4.34 3.83 1xn5A4 ARG 65 HB2 -0.12 0.01 -0.43 -0.04 1.90 1.32 1xn5A4 ARG 65 HB3 -0.37 0.05 -0.04 -0.04 1.80 1.40 1xn5A4 ARG 65 HG2 -0.10 0.01 0.08 -0.04 1.67 1.61 1xn5A4 ARG 65 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.58 1xn5A4 ARG 65 HD2 -0.21 0.04 -0.03 -0.04 3.22 2.97 1xn5A4 ARG 65 HD3 -0.12 -0.02 0.00 -0.04 3.22 3.04 1xn5A4 PRO 66 HA -1.79 0.11 0.42 -0.51 4.44 2.67 1xn5A4 PRO 66 HB2 -0.38 -0.03 0.10 -0.04 2.28 1.93 1xn5A4 PRO 66 HB3 -0.46 0.06 0.03 -0.04 2.02 1.61 1xn5A4 PRO 66 HG2 -0.44 -0.00 0.04 -0.04 2.03 1.58 1xn5A4 PRO 66 HG3 -0.62 0.03 -0.02 -0.04 2.03 1.37 1xn5A4 PRO 66 HD2 -0.66 0.12 0.10 -0.04 3.68 3.20 1xn5A4 PRO 66 HD3 -1.55 0.09 0.14 -0.04 3.65 2.29 1xn5A4 ILE 67 H -0.45 0.45 0.13 -0.55 8.25 7.83 1xn5A4 ILE 67 HA -0.13 0.39 0.89 -0.75 4.18 4.58 1xn5A4 ILE 67 HB -0.07 -0.03 0.03 -0.04 1.89 1.78 1xn5A4 ILE 67 HG12 -0.17 -0.11 -0.10 -0.04 1.49 1.07 1xn5A4 ILE 67 HG13 -0.21 0.20 0.12 -0.04 1.21 1.28 1xn5A4 ILE 67 HG23 -0.16 0.01 -0.08 -0.04 0.93 0.65 1xn5A4 ILE 67 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 1xn5A4 LYS 68 H -0.06 0.36 0.22 -0.55 8.42 8.39 1xn5A4 LYS 68 HA 0.09 0.26 0.91 -0.75 4.32 4.82 1xn5A4 LYS 68 HB2 0.11 0.08 -0.09 -0.04 1.87 1.93 1xn5A4 LYS 68 HB3 0.06 -0.04 0.10 -0.04 1.79 1.87 1xn5A4 LYS 68 HG2 0.09 -0.09 -0.13 -0.04 1.46 1.28 1xn5A4 LYS 68 HG3 0.07 0.05 -0.10 -0.04 1.46 1.44 1xn5A4 LYS 68 HD2 0.25 0.07 0.01 -0.04 1.69 1.97 1xn5A4 LYS 68 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.68 1xn5A4 LYS 68 HE2 0.09 -0.05 -0.08 -0.04 2.99 2.92 1xn5A4 LYS 68 HE3 0.15 0.02 -0.07 -0.04 2.99 3.05 1xn5A4 LEU 69 H -0.03 0.70 0.26 -0.55 8.37 8.75 1xn5A4 LEU 69 HA 0.21 0.17 0.89 -0.75 4.35 4.88 1xn5A4 LEU 69 HB2 0.54 0.01 -0.14 -0.04 1.64 2.01 1xn5A4 LEU 69 HB3 0.37 -0.03 0.03 -0.04 1.64 1.97 1xn5A4 LEU 69 HG 0.35 -0.02 -0.15 -0.04 1.64 1.78 1xn5A4 LEU 69 HD13 0.16 -0.01 0.18 -0.04 0.93 1.22 1xn5A4 LEU 69 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 1xn5A4 SER 70 H 0.17 0.77 0.45 -0.55 8.46 9.31 1xn5A4 SER 70 HA 0.08 0.23 1.16 -0.75 4.49 5.20 1xn5A4 SER 70 HB2 0.03 0.00 -0.09 -0.04 3.95 3.85 1xn5A4 SER 70 HB3 0.08 -0.14 0.07 -0.04 3.93 3.89 1xn5A4 PHE 71 H -0.04 0.53 0.34 -0.55 8.34 8.61 1xn5A4 PHE 71 HA 0.14 -0.00 0.85 -0.75 4.62 4.85 1xn5A4 PHE 71 HB2 0.32 0.01 0.00 -0.04 3.15 3.44 1xn5A4 PHE 71 HB3 0.15 0.01 -0.26 -0.04 3.06 2.92 1xn5A4 PHE 71 HD2 0.11 0.01 -0.15 -0.04 7.28 7.22 1xn5A4 PHE 71 HE2 -0.43 -0.00 -0.12 -0.04 7.38 6.79 1xn5A4 PHE 71 HZ -0.17 0.01 -0.08 -0.04 7.32 7.03 1xn5A4 THR 72 H 0.16 0.56 0.37 -0.55 8.28 8.82 1xn5A4 THR 72 HA -0.03 0.11 0.87 -0.75 4.39 4.58 1xn5A4 THR 72 HB 0.03 0.09 0.11 -0.04 4.32 4.51 1xn5A4 THR 72 HG23 0.03 -0.04 0.01 -0.04 1.22 1.19 1xn5A4 TRP 73 H 0.16 0.41 0.34 -0.55 7.97 8.33 1xn5A4 TRP 73 HA 0.04 0.19 0.89 -0.75 4.62 4.99 1xn5A4 TRP 73 HB2 0.32 0.05 -0.15 -0.04 3.23 3.40 1xn5A4 TRP 73 HB3 0.15 -0.02 0.05 -0.04 3.23 3.37 1xn5A4 TRP 73 HD1 0.08 0.03 0.07 -0.04 7.22 7.36 1xn5A4 TRP 73 HE1 0.12 0.01 -0.04 -0.04 10.20 10.25 1xn5A4 TRP 73 HE3 0.36 -0.01 -0.08 -0.04 7.59 7.82 1xn5A4 TRP 73 HZ2 0.15 -0.01 -0.06 -0.04 7.44 7.48 1xn5A4 TRP 73 HZ3 0.27 0.01 -0.08 -0.04 7.13 7.29 1xn5A4 TRP 73 HH2 0.17 0.01 -0.06 -0.04 7.19 7.26 1xn5A4 ASP 74 H 0.29 0.37 0.18 -0.55 8.40 8.68 1xn5A4 ASP 74 HA -0.07 0.08 0.39 -0.75 4.63 4.27 1xn5A4 ASP 74 HB2 -0.73 0.04 -0.26 -0.04 2.71 1.72 1xn5A4 ASP 74 HB3 -0.30 -0.01 0.40 -0.04 2.70 2.75 1xn5A4 THR 75 H -0.17 0.13 0.17 -0.55 8.28 7.86 1xn5A4 THR 75 HA -0.09 0.22 0.74 -0.75 4.39 4.51 1xn5A4 THR 75 HB -0.07 0.03 0.13 -0.04 4.32 4.38 1xn5A4 THR 75 HG23 -0.05 0.07 -0.31 -0.04 1.22 0.88 1xn5A4 ASP 76 H -0.27 0.04 0.11 -0.55 8.40 7.74 1xn5A4 ASP 76 HA -0.25 0.20 0.71 -0.75 4.63 4.54 1xn5A4 ASP 76 HB2 -0.46 -0.02 0.12 -0.04 2.71 2.32 1xn5A4 ASP 76 HB3 -0.71 -0.02 0.11 -0.04 2.70 2.04 1xn5A4 GLY 77 H -0.26 -0.08 0.08 -0.55 8.43 7.62 1xn5A4 GLY 77 HA2 -0.09 0.04 0.18 -0.51 4.01 3.64 1xn5A4 GLY 77 HA3 -0.16 0.20 0.82 -0.51 4.01 4.36 1xn5A4 TRP 78 H 0.01 0.13 0.20 -0.55 7.97 7.76 1xn5A4 TRP 78 HA -0.19 0.32 1.09 -0.75 4.62 5.09 1xn5A4 TRP 78 HB2 -0.23 -0.07 0.15 -0.04 3.23 3.04 1xn5A4 TRP 78 HB3 0.01 0.03 0.02 -0.04 3.23 3.25 1xn5A4 TRP 78 HD1 -0.44 0.31 0.22 -0.04 7.22 7.28 1xn5A4 TRP 78 HE1 -0.99 0.24 0.10 -0.04 10.20 9.50 1xn5A4 TRP 78 HE3 -0.37 0.02 -0.03 -0.04 7.59 7.18 1xn5A4 TRP 78 HZ2 -0.73 -0.03 -0.00 -0.04 7.44 6.63 1xn5A4 TRP 78 HZ3 -0.24 0.01 -0.03 -0.04 7.13 6.84 1xn5A4 TRP 78 HH2 -0.18 -0.07 -0.01 -0.04 7.19 6.88 1xn5A4 SER 79 H 0.11 0.47 0.27 -0.55 8.46 8.77 1xn5A4 SER 79 HA 0.01 0.15 0.93 -0.75 4.49 4.84 1xn5A4 SER 79 HB2 -0.02 0.00 -0.09 -0.04 3.95 3.81 1xn5A4 SER 79 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 1xn5A4 VAL 80 H -0.34 0.36 0.30 -0.55 8.24 8.01 1xn5A4 VAL 80 HA -0.06 0.36 1.25 -0.75 4.13 4.93 1xn5A4 VAL 80 HB -0.25 -0.03 -0.05 -0.04 2.12 1.75 1xn5A4 VAL 80 HG13 -0.39 0.01 0.05 -0.04 0.97 0.59 1xn5A4 VAL 80 HG23 -0.37 0.00 -0.17 -0.04 0.95 0.36 1xn5A4 THR 81 H -0.17 0.67 0.43 -0.55 8.28 8.66 1xn5A4 THR 81 HA -0.21 0.14 1.23 -0.75 4.39 4.79 1xn5A4 THR 81 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1xn5A4 THR 81 HG23 -0.17 0.01 -0.04 -0.04 1.22 0.99 1xn5A4 PHE 82 H -0.10 1.03 0.54 -0.55 8.34 9.26 1xn5A4 PHE 82 HA -0.12 0.25 1.08 -0.75 4.62 5.08 1xn5A4 PHE 82 HB2 0.03 0.01 0.15 -0.04 3.15 3.31 1xn5A4 PHE 82 HB3 -0.15 -0.02 -0.02 -0.04 3.06 2.83 1xn5A4 PHE 82 HD2 0.18 0.04 -0.05 -0.04 7.28 7.40 1xn5A4 PHE 82 HE2 0.21 -0.01 -0.11 -0.04 7.38 7.43 1xn5A4 PHE 82 HZ 0.46 -0.00 -0.11 -0.04 7.32 7.63 1xn5A4 HIS 83 H -0.08 0.58 0.34 -0.55 8.41 8.70 1xn5A4 HIS 83 HA -0.02 0.14 0.78 -0.75 4.63 4.77 1xn5A4 HIS 83 HB2 -0.03 -0.06 0.07 -0.04 3.26 3.21 1xn5A4 HIS 83 HB3 -0.04 0.07 0.02 -0.04 3.20 3.21 1xn5A4 HIS 83 HD2 0.00 0.00 -0.27 -0.04 6.97 6.66 1xn5A4 HIS 83 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.64 1xn5A4 LEU 84 H -0.04 0.19 -0.08 -0.55 8.37 7.89 1xn5A4 LEU 84 HA -0.09 0.41 1.06 -0.75 4.35 4.98 1xn5A4 LEU 84 HB2 -0.13 -0.16 -0.16 -0.04 1.64 1.15 1xn5A4 LEU 84 HB3 -0.07 -0.04 -0.00 -0.04 1.64 1.49 1xn5A4 LEU 84 HG -0.22 0.13 -0.04 -0.04 1.64 1.46 1xn5A4 LEU 84 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.60 1xn5A4 LEU 84 HD23 0.21 0.00 -0.22 -0.04 0.89 0.84 1xn5A4 LYS 85 H -0.04 0.30 0.20 -0.55 8.42 8.32 1xn5A4 LYS 85 HA -0.08 0.07 0.59 -0.75 4.32 4.15 1xn5A4 LYS 85 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1xn5A4 LYS 85 HB3 -0.05 0.24 -0.02 -0.04 1.79 1.92 1xn5A4 LYS 85 HG2 -0.03 -0.03 -0.16 -0.04 1.46 1.20 1xn5A4 LYS 85 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1xn5A4 LYS 85 HD2 -0.04 0.05 -0.10 -0.04 1.69 1.56 1xn5A4 LYS 85 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1xn5A4 LYS 85 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.83 1xn5A4 LYS 85 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1xn5A4 GLU 86 H -0.06 0.14 0.21 -0.55 8.60 8.34 1xn5A4 GLU 86 HA -0.01 -0.03 0.67 -0.75 4.29 4.16 1xn5A4 GLU 86 HB2 -0.04 -0.05 0.22 -0.04 2.09 2.18 1xn5A4 GLU 86 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1xn5A4 GLU 86 HG2 0.00 -0.03 0.18 -0.04 2.34 2.46 1xn5A4 GLU 86 HG3 -0.00 -0.14 0.12 -0.04 2.34 2.27 1xn5A4 GLU 87 H -0.00 0.70 0.45 -0.55 8.60 9.21 1xn5A4 GLU 87 HA -0.02 0.23 0.95 -0.75 4.29 4.70 1xn5A4 GLU 87 HB2 -0.01 0.05 -0.10 -0.04 2.09 1.99 1xn5A4 GLU 87 HB3 -0.01 -0.14 0.01 -0.04 1.99 1.81 1xn5A4 GLU 87 HG2 -0.02 0.12 -0.01 -0.04 2.34 2.40 1xn5A4 GLU 87 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.23 1xn5A4 GLU 88 H -0.01 0.12 0.10 -0.55 8.60 8.26 1xn5A4 GLU 88 HA -0.01 0.07 0.36 -0.75 4.29 3.96 1xn5A4 GLU 88 HB2 -0.00 -0.05 0.16 -0.04 2.09 2.15 1xn5A4 GLU 88 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 1xn5A4 GLU 88 HG2 -0.01 0.01 0.08 -0.04 2.34 2.39 1xn5A4 GLU 88 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1xn5A4 ASN 89 H -0.00 0.09 -0.12 -0.55 8.53 7.95 1xn5A4 ASN 89 HA 0.00 0.27 0.96 -0.75 4.76 5.24 1xn5A4 ASN 89 HB2 0.00 -0.04 0.11 -0.04 2.88 2.92 1xn5A4 ASN 89 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 1xn5A4 ASN 89 HD21 -0.00 -0.15 -0.28 -0.04 7.03 6.56 1xn5A4 ASN 89 HD22 -0.00 0.02 -0.11 -0.04 7.74 7.61 1xn5A4 GLY 90 H 0.01 0.41 -0.16 -0.55 8.43 8.14 1xn5A4 GLY 90 HA2 0.03 -0.03 0.48 -0.51 4.01 3.98 1xn5A4 GLY 90 HA3 0.02 0.13 0.43 -0.51 4.01 4.07 1xn5A4 THR 91 H 0.05 0.66 0.36 -0.55 8.28 8.80 1xn5A4 THR 91 HA 0.02 0.06 1.05 -0.75 4.39 4.77 1xn5A4 THR 91 HB 0.11 0.04 -0.02 -0.04 4.32 4.40 1xn5A4 THR 91 HG23 0.08 0.02 -0.11 -0.04 1.22 1.18 1xn5A4 ILE 92 H -0.00 0.44 0.22 -0.55 8.25 8.35 1xn5A4 ILE 92 HA -0.04 0.18 0.99 -0.75 4.18 4.55 1xn5A4 ILE 92 HB -0.02 0.19 0.20 -0.04 1.89 2.21 1xn5A4 ILE 92 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 1xn5A4 ILE 92 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.05 1xn5A4 ILE 92 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.77 1xn5A4 ILE 92 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 1xn5A4 PHE 93 H -0.01 0.60 0.35 -0.55 8.34 8.73 1xn5A4 PHE 93 HA -0.01 0.27 1.07 -0.75 4.62 5.20 1xn5A4 PHE 93 HB2 -0.16 -0.06 -0.20 -0.04 3.15 2.68 1xn5A4 PHE 93 HB3 -0.35 -0.00 0.11 -0.04 3.06 2.78 1xn5A4 PHE 93 HD2 0.00 -0.04 -0.41 -0.04 7.28 6.79 1xn5A4 PHE 93 HE2 0.00 0.00 -0.20 -0.04 7.38 7.15 1xn5A4 PHE 93 HZ -0.58 -0.00 -0.13 -0.04 7.32 6.56 1xn5A4 THR 94 H -0.13 0.77 0.38 -0.55 8.28 8.76 1xn5A4 THR 94 HA 0.18 0.21 1.21 -0.75 4.39 5.23 1xn5A4 THR 94 HB 0.10 -0.03 0.10 -0.04 4.32 4.45 1xn5A4 THR 94 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1xn5A4 ILE 95 H 0.18 0.65 0.36 -0.55 8.25 8.89 1xn5A4 ILE 95 HA 0.24 0.27 1.13 -0.75 4.18 5.08 1xn5A4 ILE 95 HB 0.72 0.01 -0.06 -0.04 1.89 2.52 1xn5A4 ILE 95 HG12 -0.21 -0.03 -0.09 -0.04 1.49 1.12 1xn5A4 ILE 95 HG13 -0.28 0.00 -0.11 -0.04 1.21 0.79 1xn5A4 ILE 95 HG23 0.26 0.00 -0.02 -0.04 0.93 1.13 1xn5A4 ILE 95 HD13 -0.59 -0.08 -0.26 -0.04 0.88 -0.10 1xn5A4 VAL 96 H -0.07 0.55 0.31 -0.55 8.24 8.48 1xn5A4 VAL 96 HA -0.07 0.11 0.93 -0.75 4.13 4.35 1xn5A4 VAL 96 HB 0.03 -0.01 0.18 -0.04 2.12 2.28 1xn5A4 VAL 96 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1xn5A4 VAL 96 HG23 0.11 0.06 -0.24 -0.04 0.95 0.85 1xn5A4 HIS 97 H -0.12 0.27 -0.12 -0.55 8.41 7.90 1xn5A4 HIS 97 HA -0.16 0.26 1.17 -0.75 4.63 5.15 1xn5A4 HIS 97 HB2 -0.82 0.02 -0.05 -0.04 3.26 2.37 1xn5A4 HIS 97 HB3 -0.32 -0.04 0.12 -0.04 3.20 2.91 1xn5A4 HIS 97 HD2 -0.06 0.20 -0.21 -0.04 6.97 6.86 1xn5A4 HIS 97 HE1 0.05 -0.03 -0.09 -0.04 7.75 7.63 1xn5A4 SER 98 H 0.03 0.55 0.33 -0.55 8.46 8.83 1xn5A4 SER 98 HA 0.15 0.15 1.02 -0.75 4.49 5.06 1xn5A4 SER 98 HB2 0.03 0.06 0.04 -0.04 3.95 4.04 1xn5A4 SER 98 HB3 0.06 -0.05 0.13 -0.04 3.93 4.03 1xn5A4 GLY 99 H 0.15 0.04 0.21 -0.55 8.43 8.29 1xn5A4 GLY 99 HA2 0.03 0.02 0.36 -0.51 4.01 3.92 1xn5A4 GLY 99 HA3 0.01 0.29 1.05 -0.51 4.01 4.85 1xn5A4 TRP 100 H 0.24 0.12 0.25 -0.55 7.97 8.02 1xn5A4 TRP 100 HA 0.11 0.15 0.90 -0.75 4.62 5.02 1xn5A4 TRP 100 HB2 -0.02 0.14 -0.02 -0.04 3.23 3.28 1xn5A4 TRP 100 HB3 0.01 0.01 0.06 -0.04 3.23 3.26 1xn5A4 TRP 100 HD1 -0.16 -0.19 -0.31 -0.04 7.22 6.51 1xn5A4 TRP 100 HE1 -0.71 -0.01 -0.32 -0.04 10.20 9.12 1xn5A4 TRP 100 HE3 0.11 -0.02 0.01 -0.04 7.59 7.64 1xn5A4 TRP 100 HZ2 -0.41 0.00 -0.12 -0.04 7.44 6.87 1xn5A4 TRP 100 HZ3 0.15 -0.06 -0.02 -0.04 7.13 7.17 1xn5A4 TRP 100 HH2 -0.08 -0.05 -0.28 -0.04 7.19 6.74 1xn5A4 LYS 101 H 0.22 0.12 0.15 -0.55 8.42 8.36 1xn5A4 LYS 101 HA 0.08 0.22 0.97 -0.75 4.32 4.84 1xn5A4 LYS 101 HB2 0.06 0.06 0.14 -0.04 1.87 2.09 1xn5A4 LYS 101 HB3 0.04 -0.11 0.23 -0.04 1.79 1.92 1xn5A4 LYS 101 HG2 0.04 0.07 -0.16 -0.04 1.46 1.37 1xn5A4 LYS 101 HG3 0.04 -0.04 -0.23 -0.04 1.46 1.19 1xn5A4 LYS 101 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 1xn5A4 LYS 101 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1xn5A4 LYS 101 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xn5A4 LYS 101 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1xn5A4 GLN 102 H 0.04 0.09 0.20 -0.55 8.47 8.25 1xn5A4 GLN 102 HA 0.01 0.03 0.49 -0.75 4.36 4.14 1xn5A4 GLN 102 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 1xn5A4 GLN 102 HB3 0.02 -0.11 0.15 -0.04 2.02 2.03 1xn5A4 GLN 102 HG2 0.01 -0.22 -0.39 -0.04 2.40 1.76 1xn5A4 GLN 102 HG3 0.00 0.56 0.24 -0.04 2.39 3.15 1xn5A4 GLN 102 HE21 0.01 -0.20 -0.14 -0.04 6.97 6.61 1xn5A4 GLN 102 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1xn5A4 GLY 103 H -0.00 1.08 0.37 -0.55 8.43 9.33 1xn5A4 GLY 103 HA2 0.03 -0.03 0.54 -0.51 4.01 4.03 1xn5A4 GLY 103 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1xn5A4 ASP 104 H 0.05 0.31 0.02 -0.55 8.40 8.22 1xn5A4 ASP 104 HA 0.03 0.01 0.38 -0.75 4.63 4.30 1xn5A4 ASP 104 HB2 0.02 0.05 -0.50 -0.04 2.71 2.24 1xn5A4 ASP 104 HB3 0.02 -0.01 -0.14 -0.04 2.70 2.53 1xn5A4 THR 105 H 0.03 0.22 0.00 -0.55 8.28 7.99 1xn5A4 THR 105 HA 0.02 0.07 0.48 -0.75 4.39 4.21 1xn5A4 THR 105 HB 0.01 0.09 0.11 -0.04 4.32 4.50 1xn5A4 THR 105 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 1xn5A4 LYS 106 H 0.02 0.26 0.41 -0.55 8.42 8.55 1xn5A4 LYS 106 HA 0.05 -0.26 0.34 -0.75 4.32 3.69 1xn5A4 LYS 106 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 1xn5A4 LYS 106 HB3 0.01 0.00 0.08 -0.04 1.79 1.84 1xn5A4 LYS 106 HG2 0.01 0.37 -0.14 -0.04 1.46 1.66 1xn5A4 LYS 106 HG3 0.03 -0.15 -0.25 -0.04 1.46 1.05 1xn5A4 LYS 106 HD2 0.02 0.16 0.05 -0.04 1.69 1.88 1xn5A4 LYS 106 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 1xn5A4 LYS 106 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 1xn5A4 LYS 106 HE3 0.00 0.15 -0.00 -0.04 2.99 3.10 1xn5A4 VAL 107 H 0.04 0.22 0.06 -0.55 8.24 8.01 1xn5A4 VAL 107 HA -0.04 0.20 0.73 -0.75 4.13 4.27 1xn5A4 VAL 107 HB 0.02 -0.03 -0.05 -0.04 2.12 2.02 1xn5A4 VAL 107 HG13 -0.14 -0.02 0.06 -0.04 0.97 0.83 1xn5A4 VAL 107 HG23 0.11 -0.01 -0.03 -0.04 0.95 0.97 1xn5A4 GLU 108 H -0.13 0.02 0.12 -0.55 8.60 8.05 1xn5A4 GLU 108 HA -0.06 0.28 0.82 -0.75 4.29 4.58 1xn5A4 GLU 108 HB2 -0.09 0.02 0.02 -0.04 2.09 1.99 1xn5A4 GLU 108 HB3 -0.14 -0.06 0.08 -0.04 1.99 1.84 1xn5A4 GLU 108 HG2 -0.06 0.06 -0.05 -0.04 2.34 2.24 1xn5A4 GLU 108 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 1xn5A4 LYS 109 H -0.22 -0.02 0.08 -0.55 8.42 7.71 1xn5A4 LYS 109 HA -0.15 0.13 0.35 -0.75 4.32 3.90 1xn5A4 LYS 109 HB2 -0.36 0.01 0.14 -0.04 1.87 1.61 1xn5A4 LYS 109 HB3 -0.42 -0.15 0.18 -0.04 1.79 1.36 1xn5A4 LYS 109 HG2 -0.31 -0.04 -0.03 -0.04 1.46 1.04 1xn5A4 LYS 109 HG3 -0.19 0.12 -0.11 -0.04 1.46 1.24 1xn5A4 LYS 109 HD2 -0.31 -0.04 0.04 -0.04 1.69 1.33 1xn5A4 LYS 109 HD3 -0.40 -0.04 0.02 -0.04 1.68 1.22 1xn5A4 LYS 109 HE2 -0.13 0.04 0.01 -0.04 2.99 2.87 1xn5A4 LYS 109 HE3 -0.10 0.05 -0.01 -0.04 2.99 2.89 1xn5A4 ALA 110 H -0.14 -0.01 -0.05 -0.55 8.40 7.66 1xn5A4 ALA 110 HA -0.10 0.08 0.32 -0.75 4.34 3.89 1xn5A4 ALA 110 HB3 0.06 -0.03 0.07 -0.04 1.41 1.46 1xn5A4 GLY 111 H 0.01 0.04 -0.25 -0.55 8.43 7.69 1xn5A4 GLY 111 HA2 0.00 0.17 0.19 -0.51 4.01 3.86 1xn5A4 GLY 111 HA3 0.02 0.16 0.67 -0.51 4.01 4.36 1xn5A4 ALA 112 H 0.06 0.04 -0.05 -0.55 8.40 7.91 1xn5A4 ALA 112 HA 0.05 0.20 0.63 -0.75 4.34 4.46 1xn5A4 ALA 112 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1xn5A4 GLU 113 H 0.07 0.13 0.16 -0.55 8.60 8.41 1xn5A4 GLU 113 HA 0.07 0.13 0.39 -0.75 4.29 4.12 1xn5A4 GLU 113 HB2 0.07 -0.08 0.08 -0.04 2.09 2.13 1xn5A4 GLU 113 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 1xn5A4 GLU 113 HG2 0.04 0.11 0.07 -0.04 2.34 2.52 1xn5A4 GLU 113 HG3 0.05 0.06 0.11 -0.04 2.34 2.51 1xn5A4 SER 114 H 0.11 0.24 -0.02 -0.55 8.46 8.25 1xn5A4 SER 114 HA 0.29 0.11 0.45 -0.75 4.49 4.59 1xn5A4 SER 114 HB2 0.16 0.29 0.04 -0.04 3.95 4.39 1xn5A4 SER 114 HB3 0.18 0.00 0.02 -0.04 3.93 4.09 1xn5A4 ALA 115 H 0.12 0.08 -0.16 -0.55 8.40 7.89 1xn5A4 ALA 115 HA 0.09 0.16 0.36 -0.75 4.34 4.19 1xn5A4 ALA 115 HB3 0.05 0.04 -0.02 -0.04 1.41 1.43 1xn5A4 VAL 116 H 0.12 0.01 -0.51 -0.55 8.24 7.31 1xn5A4 VAL 116 HA 0.09 0.11 0.36 -0.75 4.13 3.94 1xn5A4 VAL 116 HB 0.11 0.13 0.04 -0.04 2.12 2.36 1xn5A4 VAL 116 HG13 0.09 0.01 -0.11 -0.04 0.97 0.92 1xn5A4 VAL 116 HG23 0.07 -0.00 0.01 -0.04 0.95 0.99 1xn5A4 VAL 117 H 0.22 0.47 -0.16 -0.55 8.24 8.22 1xn5A4 VAL 117 HA 0.20 0.02 0.40 -0.75 4.13 3.99 1xn5A4 VAL 117 HB 0.49 0.09 0.11 -0.04 2.12 2.77 1xn5A4 VAL 117 HG13 0.41 -0.01 -0.05 -0.04 0.97 1.28 1xn5A4 VAL 117 HG23 0.19 0.03 -0.03 -0.04 0.95 1.10 1xn5A4 HIS 118 H 0.36 0.75 -0.18 -0.55 8.41 8.80 1xn5A4 HIS 118 HA -0.95 0.00 0.30 -0.75 4.63 3.23 1xn5A4 HIS 118 HB2 -0.38 0.02 0.05 -0.04 3.26 2.91 1xn5A4 HIS 118 HB3 -0.10 -0.01 0.18 -0.04 3.20 3.22 1xn5A4 HIS 118 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.66 1xn5A4 HIS 118 HE1 -0.42 0.12 -0.17 -0.04 7.75 7.24 1xn5A4 GLU 119 H 0.07 0.53 -0.26 -0.55 8.60 8.39 1xn5A4 GLU 119 HA -0.18 0.04 0.44 -0.75 4.29 3.84 1xn5A4 GLU 119 HB2 0.05 0.08 0.16 -0.04 2.09 2.34 1xn5A4 GLU 119 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 1xn5A4 GLU 119 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1xn5A4 GLU 119 HG3 0.13 0.14 0.08 -0.04 2.34 2.65 1xn5A4 ARG 120 H 0.07 0.68 -0.00 -0.55 8.46 8.66 1xn5A4 ARG 120 HA 0.07 -0.01 0.37 -0.75 4.34 4.01 1xn5A4 ARG 120 HB2 0.12 0.10 0.20 -0.04 1.90 2.28 1xn5A4 ARG 120 HB3 0.12 -0.01 0.02 -0.04 1.80 1.89 1xn5A4 ARG 120 HG2 0.08 -0.02 0.04 -0.04 1.67 1.73 1xn5A4 ARG 120 HG3 0.09 -0.01 -0.01 -0.04 1.67 1.69 1xn5A4 ARG 120 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 1xn5A4 ARG 120 HD3 0.11 -0.03 -0.04 -0.04 3.22 3.22 1xn5A4 MET 121 H 0.16 0.79 0.09 -0.55 8.47 8.95 1xn5A4 MET 121 HA 0.15 -0.01 0.33 -0.75 4.52 4.23 1xn5A4 MET 121 HB2 0.34 0.21 0.04 -0.04 2.15 2.70 1xn5A4 MET 121 HB3 0.51 0.01 -0.11 -0.04 2.03 2.40 1xn5A4 MET 121 HG2 0.19 -0.05 0.01 -0.04 2.63 2.74 1xn5A4 MET 121 HG3 0.23 -0.04 -0.04 -0.04 2.56 2.67 1xn5A4 MET 121 HE3 0.16 -0.01 -0.06 -0.04 2.10 2.16 1xn5A4 ASP 122 H -0.05 0.60 -0.22 -0.55 8.40 8.18 1xn5A4 ASP 122 HA 0.15 -0.02 0.34 -0.75 4.63 4.34 1xn5A4 ASP 122 HB2 -0.56 0.05 0.16 -0.04 2.71 2.32 1xn5A4 ASP 122 HB3 -0.25 0.04 0.29 -0.04 2.70 2.74 1xn5A4 ARG 123 H 0.03 0.94 -0.04 -0.55 8.46 8.84 1xn5A4 ARG 123 HA 0.10 -0.04 0.38 -0.75 4.34 4.02 1xn5A4 ARG 123 HB2 0.06 0.25 0.29 -0.04 1.90 2.45 1xn5A4 ARG 123 HB3 0.07 -0.08 0.02 -0.04 1.80 1.76 1xn5A4 ARG 123 HG2 0.05 -0.07 0.06 -0.04 1.67 1.67 1xn5A4 ARG 123 HG3 0.02 0.08 0.09 -0.04 1.67 1.83 1xn5A4 ARG 123 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.20 1xn5A4 ARG 123 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.18 1xn5A4 GLY 124 H 0.11 0.63 0.00 -0.55 8.43 8.62 1xn5A4 GLY 124 HA2 0.09 -0.05 0.38 -0.51 4.01 3.91 1xn5A4 GLY 124 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 1xn5A4 TRP 125 H 0.31 0.60 -0.43 -0.55 7.97 7.90 1xn5A4 TRP 125 HA 0.19 -0.03 0.38 -0.75 4.62 4.41 1xn5A4 TRP 125 HB2 0.07 0.13 0.26 -0.04 3.23 3.64 1xn5A4 TRP 125 HB3 0.11 -0.04 -0.01 -0.04 3.23 3.25 1xn5A4 TRP 125 HD1 0.16 -0.08 -0.37 -0.04 7.22 6.89 1xn5A4 TRP 125 HE1 0.08 -0.05 -0.10 -0.04 10.20 10.09 1xn5A4 TRP 125 HE3 0.26 -0.01 -0.03 -0.04 7.59 7.76 1xn5A4 TRP 125 HZ2 -0.37 -0.03 -0.09 -0.04 7.44 6.91 1xn5A4 TRP 125 HZ3 0.59 -0.02 -0.09 -0.04 7.13 7.57 1xn5A4 TRP 125 HH2 0.29 -0.02 -0.10 -0.04 7.19 7.32 1xn5A4 HIS 126 H 0.38 0.75 0.07 -0.55 8.41 9.06 1xn5A4 HIS 126 HA 0.18 0.02 0.33 -0.75 4.63 4.41 1xn5A4 HIS 126 HB2 0.09 0.05 0.10 -0.04 3.26 3.47 1xn5A4 HIS 126 HB3 0.08 0.02 0.10 -0.04 3.20 3.36 1xn5A4 HIS 126 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.92 1xn5A4 HIS 126 HE1 0.01 0.11 0.05 -0.04 7.75 7.87 1xn5A4 ASP 127 H 0.17 0.79 0.01 -0.55 8.40 8.82 1xn5A4 ASP 127 HA -0.02 -0.04 0.32 -0.75 4.63 4.13 1xn5A4 ASP 127 HB2 0.07 0.07 0.06 -0.04 2.71 2.87 1xn5A4 ASP 127 HB3 0.03 -0.09 0.04 -0.04 2.70 2.65 1xn5A4 LEU 128 H 0.15 0.73 -0.41 -0.55 8.37 8.29 1xn5A4 LEU 128 HA 0.11 -0.06 0.46 -0.75 4.35 4.10 1xn5A4 LEU 128 HB2 0.08 0.01 0.14 -0.04 1.64 1.82 1xn5A4 LEU 128 HB3 0.18 0.16 0.26 -0.04 1.64 2.19 1xn5A4 LEU 128 HG 0.55 -0.08 -0.33 -0.04 1.64 1.73 1xn5A4 LEU 128 HD13 0.31 0.03 -0.08 -0.04 0.93 1.15 1xn5A4 LEU 128 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1xn5A4 VAL 129 H 0.23 0.72 -0.11 -0.55 8.24 8.54 1xn5A4 VAL 129 HA -0.21 -0.01 0.58 -0.75 4.13 3.73 1xn5A4 VAL 129 HB 0.17 -0.01 -0.00 -0.04 2.12 2.24 1xn5A4 VAL 129 HG13 0.31 0.02 -0.01 -0.04 0.97 1.25 1xn5A4 VAL 129 HG23 -0.48 -0.03 -0.05 -0.04 0.95 0.35 1xn5A4 ASN 130 H -0.01 0.19 -0.90 -0.55 8.53 7.27 1xn5A4 ASN 130 HA 0.03 0.19 1.00 -0.75 4.76 5.22 1xn5A4 ASN 130 HB2 -0.07 0.11 0.20 -0.04 2.88 3.07 1xn5A4 ASN 130 HB3 -0.07 -0.10 0.08 -0.04 2.79 2.65 1xn5A4 ASN 130 HD21 -0.32 -0.03 -0.03 -0.04 7.03 6.61 1xn5A4 ASN 130 HD22 -0.13 -0.04 -0.04 -0.04 7.74 7.48 1xn5A4 GLU 131 H -0.05 0.31 0.29 -0.55 8.60 8.61 1xn5A4 GLU 131 HA -0.13 0.21 1.03 -0.75 4.29 4.64 1xn5A4 GLU 131 HB2 -0.07 0.02 0.04 -0.04 2.09 2.05 1xn5A4 GLU 131 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1xn5A4 GLU 131 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 1xn5A4 GLU 131 HG3 -0.03 -0.05 0.25 -0.04 2.34 2.46 1xn5A4 ARG 132 H -0.04 0.23 0.31 -0.55 8.46 8.40 1xn5A4 ARG 132 HA -0.03 0.06 0.44 -0.75 4.34 4.06 1xn5A4 ARG 132 HB2 0.07 0.26 0.32 -0.04 1.90 2.51 1xn5A4 ARG 132 HB3 0.10 0.08 0.15 -0.04 1.80 2.08 1xn5A4 ARG 132 HG2 0.01 -0.15 0.16 -0.04 1.67 1.65 1xn5A4 ARG 132 HG3 0.05 0.02 -0.01 -0.04 1.67 1.69 1xn5A4 ARG 132 HD2 0.05 0.08 0.08 -0.04 3.22 3.39 1xn5A4 ARG 132 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 1xn5A4 LEU 133 H -0.21 0.16 -0.14 -0.55 8.37 7.63 1xn5A4 LEU 133 HA -0.40 0.21 0.61 -0.75 4.35 4.02 1xn5A4 LEU 133 HB2 -1.02 0.06 -0.07 -0.04 1.64 0.58 1xn5A4 LEU 133 HB3 -0.52 -0.04 0.04 -0.04 1.64 1.08 1xn5A4 LEU 133 HG -0.78 -0.04 -0.41 -0.04 1.64 0.37 1xn5A4 LEU 133 HD13 -1.25 0.00 -0.11 -0.04 0.93 -0.46 1xn5A4 LEU 133 HD23 -1.57 -0.01 -0.15 -0.04 0.89 -0.88 1xn5A4 ARG 134 H -0.60 0.06 -0.43 -0.55 8.46 6.94 1xn5A4 ARG 134 HA -1.47 0.02 0.23 -0.75 4.34 2.36 1xn5A4 ARG 134 HB2 -0.70 0.27 0.07 -0.04 1.90 1.50 1xn5A4 ARG 134 HB3 -0.35 0.04 0.12 -0.04 1.80 1.57 1xn5A4 ARG 134 HG2 -0.41 -0.10 0.06 -0.04 1.67 1.18 1xn5A4 ARG 134 HG3 -0.27 -0.02 0.06 -0.04 1.67 1.39 1xn5A4 ARG 134 HD2 -0.11 0.05 0.06 -0.04 3.22 3.18 1xn5A4 ARG 134 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.01 1xn5A4 GLN 135 H -0.30 0.60 -0.48 -0.55 8.47 7.75 1xn5A4 GLN 135 HA -0.20 -0.02 0.39 -0.75 4.36 3.78 1xn5A4 GLN 135 HB2 -0.14 0.25 0.11 -0.04 2.15 2.33 1xn5A4 GLN 135 HB3 -0.15 0.08 -0.08 -0.04 2.02 1.84 1xn5A4 GLN 135 HG2 -0.10 -0.01 0.05 -0.04 2.40 2.29 1xn5A4 GLN 135 HG3 -0.10 -0.04 0.03 -0.04 2.39 2.24 1xn5A4 GLN 135 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 1xn5A4 GLN 135 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.58 1xn5A4 ILE 136 H -0.35 0.42 -0.49 -0.55 8.25 7.28 1xn5A4 ILE 136 HA -0.60 0.04 0.33 -0.75 4.18 3.19 1xn5A4 ILE 136 HB -0.33 0.14 0.05 -0.04 1.89 1.71 1xn5A4 ILE 136 HG12 -0.19 0.09 0.18 -0.04 1.49 1.54 1xn5A4 ILE 136 HG13 0.18 -0.02 -0.05 -0.04 1.21 1.28 1xn5A4 ILE 136 HG23 -0.18 0.01 0.01 -0.04 0.93 0.73 1xn5A4 ILE 136 HD13 -0.53 0.03 -0.10 -0.04 0.88 0.24 1xn5A4 VAL 137 H -0.33 0.27 -0.62 -0.55 8.24 7.01 1xn5A4 VAL 137 HA -0.14 0.13 0.83 -0.75 4.13 4.19 1xn5A4 VAL 137 HB -0.09 -0.07 -0.07 -0.04 2.12 1.85 1xn5A4 VAL 137 HG13 -0.11 -0.04 -0.31 -0.04 0.97 0.46 1xn5A4 VAL 137 HG23 -0.32 0.00 -0.04 -0.04 0.95 0.55 1xn5A4 GLU 138 H -0.24 0.67 0.16 -0.55 8.60 8.65 1xn5A4 GLU 138 HA -0.10 0.14 0.56 -0.75 4.29 4.14 1xn5A4 GLU 138 HB2 -0.18 0.08 -0.08 -0.04 2.09 1.87 1xn5A4 GLU 138 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.85 1xn5A4 GLU 138 HG2 -0.09 0.07 -0.05 -0.04 2.34 2.23 1xn5A4 GLU 138 HG3 -0.12 -0.06 0.00 -0.04 2.34 2.12