============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 11.003 7.763 20.257 -99.200 -91.000 TRP 8 1.040 14.398 17.781 18.489 -99.200 -91.000 TRP6 8 1.020 12.874 17.547 16.705 -99.200 -91.000 TRP 11 1.040 11.795 11.384 15.243 -99.200 -91.000 TRP6 11 1.020 10.406 9.459 15.290 -99.200 -91.000 PHE 12 1.000 20.508 11.042 12.838 -99.200 -91.000 HIS 16 0.900 16.914 9.757 9.234 -99.200 -91.000 TYR 34 0.840 7.930 4.589 18.480 -99.200 -91.000 PHE 44 1.000 15.373 2.941 8.305 -99.200 -91.000 PHE 49 1.000 23.608 8.356 18.525 -99.200 -91.000 HIS 73 0.900 28.667 19.494 12.139 -99.200 -91.000 HIS 74 0.900 29.816 16.132 2.626 -99.200 -91.000 HIS 83 0.900 15.321 7.692 0.260 -99.200 -91.000 TYR 99 0.840 7.181 3.241 3.511 -99.200 -91.000 PHE 107 1.000 31.041 11.685 0.025 -99.200 -91.000 TYR 108 0.840 26.681 10.163 7.384 -99.200 -91.000 TYR 124 0.840 27.841 9.025 22.052 -99.200 -91.000 HIS 130 0.900 15.914 17.897 12.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hi5A1 MET 0 HA 0.14 -0.09 0.15 -0.75 4.52 3.97 1hi5A1 MET 0 HB2 -0.07 0.06 -0.15 -0.04 2.15 1.95 1hi5A1 MET 0 HB3 0.00 -0.07 0.06 -0.04 2.03 1.98 1hi5A1 MET 0 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.60 1hi5A1 MET 0 HG3 0.07 -0.05 0.02 -0.04 2.56 2.56 1hi5A1 MET 0 HE3 0.00 0.07 -0.06 -0.04 2.10 2.07 1hi5A1 LYS 1 H -0.25 0.10 0.06 -0.55 8.42 7.78 1hi5A1 LYS 1 HA -1.52 0.27 0.97 -0.75 4.32 3.28 1hi5A1 LYS 1 HB2 -0.96 -0.01 -0.09 -0.04 1.87 0.76 1hi5A1 LYS 1 HB3 -0.89 -0.09 0.05 -0.04 1.79 0.83 1hi5A1 LYS 1 HG2 -0.71 0.07 -0.29 -0.04 1.46 0.49 1hi5A1 LYS 1 HG3 -0.93 0.03 -0.07 -0.04 1.46 0.44 1hi5A1 LYS 1 HD2 -0.55 0.01 -0.53 -0.04 1.69 0.58 1hi5A1 LYS 1 HD3 -1.24 -0.05 -0.15 -0.04 1.68 0.20 1hi5A1 LYS 1 HE2 -2.17 -0.24 -0.13 -0.04 2.99 0.41 1hi5A1 LYS 1 HE3 -2.35 -0.03 -0.06 -0.04 2.99 0.50 1hi5A1 PRO 2 HA -0.23 0.14 0.53 -0.51 4.44 4.37 1hi5A1 PRO 2 HB2 0.08 -0.15 0.01 -0.04 2.28 2.17 1hi5A1 PRO 2 HB3 -0.06 0.11 0.12 -0.04 2.02 2.15 1hi5A1 PRO 2 HG2 -0.63 -0.03 0.00 -0.04 2.03 1.32 1hi5A1 PRO 2 HG3 -0.41 0.27 -0.19 -0.04 2.03 1.66 1hi5A1 PRO 2 HD2 -1.86 -0.01 0.17 -0.04 3.68 1.94 1hi5A1 PRO 2 HD3 -2.21 0.30 0.19 -0.04 3.65 1.89 1hi5A1 PRO 3 HA -0.18 0.12 0.37 -0.51 4.44 4.24 1hi5A1 PRO 3 HB2 -0.10 0.01 0.01 -0.04 2.28 2.15 1hi5A1 PRO 3 HB3 -0.10 0.03 0.13 -0.04 2.02 2.04 1hi5A1 PRO 3 HG2 -0.10 -0.02 0.09 -0.04 2.03 1.96 1hi5A1 PRO 3 HG3 -0.07 0.05 0.09 -0.04 2.03 2.05 1hi5A1 PRO 3 HD2 -0.10 0.11 0.24 -0.04 3.68 3.89 1hi5A1 PRO 3 HD3 -0.12 0.19 0.24 -0.04 3.65 3.92 1hi5A1 GLN 4 H -0.18 0.10 -0.24 -0.55 8.47 7.59 1hi5A1 GLN 4 HA -0.19 0.10 0.47 -0.75 4.36 3.99 1hi5A1 GLN 4 HB2 -0.32 -0.01 0.11 -0.04 2.15 1.89 1hi5A1 GLN 4 HB3 -0.22 -0.02 0.06 -0.04 2.02 1.80 1hi5A1 GLN 4 HG2 -1.27 0.06 -0.32 -0.04 2.40 0.83 1hi5A1 GLN 4 HG3 -0.70 -0.02 -0.07 -0.04 2.39 1.56 1hi5A1 GLN 4 HE21 0.12 0.06 0.01 -0.04 6.97 7.12 1hi5A1 GLN 4 HE22 -0.18 -0.02 -0.02 -0.04 7.69 7.43 1hi5A1 PHE 5 H -0.08 0.44 -0.41 -0.55 8.34 7.74 1hi5A1 PHE 5 HA -0.09 0.14 0.96 -0.75 4.62 4.88 1hi5A1 PHE 5 HB2 -0.27 0.12 -0.03 -0.04 3.15 2.93 1hi5A1 PHE 5 HB3 0.02 -0.09 -0.05 -0.04 3.06 2.90 1hi5A1 PHE 5 HD2 -0.21 -0.00 -0.12 -0.04 7.28 6.90 1hi5A1 PHE 5 HE2 -0.49 0.01 -0.04 -0.04 7.38 6.81 1hi5A1 PHE 5 HZ -1.36 0.01 -0.04 -0.04 7.32 5.90 1hi5A1 THR 6 H 0.11 0.04 0.15 -0.55 8.28 8.04 1hi5A1 THR 6 HA -0.06 0.21 0.58 -0.75 4.39 4.37 1hi5A1 THR 6 HB 0.12 -0.06 0.17 -0.04 4.32 4.51 1hi5A1 THR 6 HG23 0.04 0.05 -0.06 -0.04 1.22 1.21 1hi5A1 TRP 7 H 0.23 0.17 0.15 -0.55 7.97 7.97 1hi5A1 TRP 7 HA 0.16 0.17 0.38 -0.75 4.62 4.57 1hi5A1 TRP 7 HB2 0.03 -0.05 0.13 -0.04 3.23 3.30 1hi5A1 TRP 7 HB3 -0.05 0.14 0.10 -0.04 3.23 3.38 1hi5A1 TRP 7 HD1 0.04 -0.04 0.06 -0.04 7.22 7.23 1hi5A1 TRP 7 HE1 0.04 0.00 0.01 -0.04 10.20 10.21 1hi5A1 TRP 7 HE3 0.08 0.04 0.05 -0.04 7.59 7.72 1hi5A1 TRP 7 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.45 1hi5A1 TRP 7 HZ3 0.30 0.05 -0.06 -0.04 7.13 7.38 1hi5A1 TRP 7 HH2 0.12 0.01 -0.02 -0.04 7.19 7.25 1hi5A1 ALA 8 H 0.28 0.02 -0.14 -0.55 8.40 8.02 1hi5A1 ALA 8 HA 0.29 0.43 0.51 -0.75 4.34 4.82 1hi5A1 ALA 8 HB3 0.27 -0.00 0.03 -0.04 1.41 1.67 1hi5A1 GLN 9 H 0.23 0.04 -0.27 -0.55 8.47 7.93 1hi5A1 GLN 9 HA 0.15 0.07 0.47 -0.75 4.36 4.30 1hi5A1 GLN 9 HB2 0.27 -0.09 0.19 -0.04 2.15 2.48 1hi5A1 GLN 9 HB3 0.37 0.08 0.06 -0.04 2.02 2.49 1hi5A1 GLN 9 HG2 0.07 0.05 0.06 -0.04 2.40 2.54 1hi5A1 GLN 9 HG3 0.11 -0.09 0.04 -0.04 2.39 2.42 1hi5A1 GLN 9 HE21 -0.01 0.12 0.06 -0.04 6.97 7.10 1hi5A1 GLN 9 HE22 0.02 -0.02 0.06 -0.04 7.69 7.71 1hi5A1 TRP 10 H 0.35 0.47 -0.25 -0.55 7.97 8.00 1hi5A1 TRP 10 HA -0.44 0.05 0.45 -0.75 4.62 3.93 1hi5A1 TRP 10 HB2 -0.24 0.03 0.00 -0.04 3.23 2.98 1hi5A1 TRP 10 HB3 0.00 0.11 0.07 -0.04 3.23 3.38 1hi5A1 TRP 10 HD1 0.17 -0.01 -0.10 -0.04 7.22 7.24 1hi5A1 TRP 10 HE1 0.03 0.10 -0.06 -0.04 10.20 10.22 1hi5A1 TRP 10 HE3 -1.48 -0.07 0.02 -0.04 7.59 6.02 1hi5A1 TRP 10 HZ2 -0.07 0.09 0.06 -0.04 7.44 7.48 1hi5A1 TRP 10 HZ3 -0.64 -0.02 -0.00 -0.04 7.13 6.42 1hi5A1 TRP 10 HH2 -0.04 0.09 0.09 -0.04 7.19 7.29 1hi5A1 PHE 11 H 0.37 0.42 -0.28 -0.55 8.34 8.29 1hi5A1 PHE 11 HA -0.04 0.04 0.34 -0.75 4.62 4.20 1hi5A1 PHE 11 HB2 0.13 0.05 -0.17 -0.04 3.15 3.13 1hi5A1 PHE 11 HB3 0.17 0.19 0.10 -0.04 3.06 3.48 1hi5A1 PHE 11 HD2 0.14 0.00 -0.36 -0.04 7.28 7.02 1hi5A1 PHE 11 HE2 -0.09 -0.02 -0.26 -0.04 7.38 6.96 1hi5A1 PHE 11 HZ -0.16 0.01 -0.13 -0.04 7.32 6.99 1hi5A1 GLU 12 H 0.28 0.50 -0.20 -0.55 8.60 8.63 1hi5A1 GLU 12 HA 0.15 -0.02 0.43 -0.75 4.29 4.10 1hi5A1 GLU 12 HB2 0.21 0.05 0.14 -0.04 2.09 2.44 1hi5A1 GLU 12 HB3 0.07 0.17 0.17 -0.04 1.99 2.35 1hi5A1 GLU 12 HG2 0.02 0.03 -0.16 -0.04 2.34 2.19 1hi5A1 GLU 12 HG3 0.12 -0.09 0.05 -0.04 2.34 2.39 1hi5A1 THR 13 H -0.13 0.47 -0.21 -0.55 8.28 7.86 1hi5A1 THR 13 HA -0.09 0.01 0.45 -0.75 4.39 4.00 1hi5A1 THR 13 HB -0.59 0.10 0.14 -0.04 4.32 3.93 1hi5A1 THR 13 HG23 -0.11 -0.01 -0.05 -0.04 1.22 1.01 1hi5A1 GLN 14 H -0.71 0.38 -0.33 -0.55 8.47 7.27 1hi5A1 GLN 14 HA -0.75 0.12 0.63 -0.75 4.36 3.61 1hi5A1 GLN 14 HB2 -1.17 0.03 0.14 -0.04 2.15 1.11 1hi5A1 GLN 14 HB3 -1.42 -0.06 -0.03 -0.04 2.02 0.47 1hi5A1 GLN 14 HG2 -1.25 -0.06 -0.01 -0.04 2.40 1.03 1hi5A1 GLN 14 HG3 -2.31 0.16 0.05 -0.04 2.39 0.24 1hi5A1 GLN 14 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 1hi5A1 GLN 14 HE22 -0.61 0.01 -0.09 -0.04 7.69 6.96 1hi5A1 HIS 15 H -0.68 0.58 0.04 -0.55 8.41 7.81 1hi5A1 HIS 15 HA -0.57 0.34 1.14 -0.75 4.63 4.78 1hi5A1 HIS 15 HB2 -1.20 0.02 0.03 -0.04 3.26 2.07 1hi5A1 HIS 15 HB3 -0.49 -0.11 0.17 -0.04 3.20 2.72 1hi5A1 HIS 15 HD2 -0.85 -0.02 -0.01 -0.04 6.97 6.03 1hi5A1 HIS 15 HE1 -0.22 -0.06 0.04 -0.04 7.75 7.47 1hi5A1 ILE 16 H -0.14 0.32 0.03 -0.55 8.25 7.91 1hi5A1 ILE 16 HA 0.03 0.32 1.18 -0.75 4.18 4.96 1hi5A1 ILE 16 HB 0.10 0.03 0.19 -0.04 1.89 2.16 1hi5A1 ILE 16 HG12 -0.07 -0.03 -0.32 -0.04 1.49 1.03 1hi5A1 ILE 16 HG13 0.33 -0.10 -0.11 -0.04 1.21 1.29 1hi5A1 ILE 16 HG23 0.12 0.01 -0.05 -0.04 0.93 0.97 1hi5A1 ILE 16 HD13 0.05 0.05 -0.18 -0.04 0.88 0.75 1hi5A1 ASN 17 H 0.02 0.66 0.16 -0.55 8.53 8.82 1hi5A1 ASN 17 HA 0.00 0.13 0.68 -0.75 4.76 4.82 1hi5A1 ASN 17 HB2 0.01 0.08 0.18 -0.04 2.88 3.12 1hi5A1 ASN 17 HB3 0.00 -0.04 0.06 -0.04 2.79 2.78 1hi5A1 ASN 17 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 1hi5A1 ASN 17 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1hi5A1 MET 18 H -0.09 0.40 -0.09 -0.55 8.47 8.13 1hi5A1 MET 18 HA -0.83 0.09 0.49 -0.75 4.52 3.52 1hi5A1 MET 18 HB2 -0.48 0.06 -0.08 -0.04 2.15 1.61 1hi5A1 MET 18 HB3 -0.36 -0.04 0.04 -0.04 2.03 1.63 1hi5A1 MET 18 HG2 -0.79 0.10 -0.07 -0.04 2.63 1.83 1hi5A1 MET 18 HG3 -2.93 0.02 -0.08 -0.04 2.56 -0.47 1hi5A1 MET 18 HE3 -0.24 0.03 -0.29 -0.04 2.10 1.56 1hi5A1 THR 19 H -0.21 0.29 0.20 -0.55 8.28 8.01 1hi5A1 THR 19 HA -0.09 0.07 0.23 -0.75 4.39 3.84 1hi5A1 THR 19 HB -0.05 -0.04 0.10 -0.04 4.32 4.29 1hi5A1 THR 19 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 1hi5A1 SER 20 H -0.25 0.23 -0.41 -0.55 8.46 7.48 1hi5A1 SER 20 HA -0.10 0.14 0.62 -0.75 4.49 4.40 1hi5A1 SER 20 HB2 -0.08 0.14 -0.08 -0.04 3.95 3.89 1hi5A1 SER 20 HB3 -0.12 -0.03 -0.11 -0.04 3.93 3.63 1hi5A1 GLN 21 H -0.09 0.18 0.08 -0.55 8.47 8.10 1hi5A1 GLN 21 HA -0.14 0.17 0.40 -0.75 4.36 4.04 1hi5A1 GLN 21 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 1hi5A1 GLN 21 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 1hi5A1 GLN 21 HG2 -0.08 0.07 -0.03 -0.04 2.40 2.32 1hi5A1 GLN 21 HG3 -0.06 -0.00 0.01 -0.04 2.39 2.30 1hi5A1 GLN 21 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.90 1hi5A1 GLN 21 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 1hi5A1 GLN 22 H -0.09 -0.01 -0.57 -0.55 8.47 7.24 1hi5A1 GLN 22 HA -0.04 0.18 0.71 -0.75 4.36 4.45 1hi5A1 GLN 22 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.07 1hi5A1 GLN 22 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.87 1hi5A1 GLN 22 HG2 -0.04 -0.04 -0.08 -0.04 2.40 2.20 1hi5A1 GLN 22 HG3 -0.02 0.05 -0.01 -0.04 2.39 2.36 1hi5A1 GLN 22 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 1hi5A1 GLN 22 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.51 1hi5A1 CYS 23 H -0.02 0.22 0.03 -0.55 8.50 8.17 1hi5A1 CYS 23 HA -0.10 0.12 0.26 -0.75 4.58 4.11 1hi5A1 CYS 23 HB2 0.04 -0.01 -0.18 -0.04 2.97 2.78 1hi5A1 CYS 23 HB3 -0.03 0.02 -0.17 -0.04 2.97 2.75 1hi5A1 THR 24 H 0.03 0.12 -0.15 -0.55 8.28 7.73 1hi5A1 THR 24 HA 0.17 0.11 0.31 -0.75 4.39 4.23 1hi5A1 THR 24 HB 0.04 -0.06 0.08 -0.04 4.32 4.33 1hi5A1 THR 24 HG23 0.07 0.09 -0.07 -0.04 1.22 1.26 1hi5A1 ASN 25 H -0.03 0.03 -0.32 -0.55 8.53 7.66 1hi5A1 ASN 25 HA -0.02 0.15 0.51 -0.75 4.76 4.63 1hi5A1 ASN 25 HB2 -0.06 -0.01 0.03 -0.04 2.88 2.80 1hi5A1 ASN 25 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.72 1hi5A1 ASN 25 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.99 1hi5A1 ASN 25 HD22 -0.04 -0.05 -0.00 -0.04 7.74 7.61 1hi5A1 ALA 26 H -0.12 0.52 -0.06 -0.55 8.40 8.19 1hi5A1 ALA 26 HA -0.15 -0.04 0.44 -0.75 4.34 3.84 1hi5A1 ALA 26 HB3 -0.41 0.05 0.05 -0.04 1.41 1.06 1hi5A1 MET 27 H -0.16 0.74 -0.19 -0.55 8.47 8.32 1hi5A1 MET 27 HA -0.10 0.03 0.40 -0.75 4.52 4.09 1hi5A1 MET 27 HB2 -0.55 0.14 -0.01 -0.04 2.15 1.69 1hi5A1 MET 27 HB3 -0.53 -0.06 -0.03 -0.04 2.03 1.36 1hi5A1 MET 27 HG2 -0.44 0.05 -0.02 -0.04 2.63 2.18 1hi5A1 MET 27 HG3 -1.79 -0.04 -0.17 -0.04 2.56 0.53 1hi5A1 MET 27 HE3 -0.21 0.01 -0.08 -0.04 2.10 1.78 1hi5A1 GLN 28 H -0.05 0.35 -0.47 -0.55 8.47 7.75 1hi5A1 GLN 28 HA 0.01 0.03 0.36 -0.75 4.36 4.01 1hi5A1 GLN 28 HB2 -0.03 0.20 0.15 -0.04 2.15 2.43 1hi5A1 GLN 28 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.90 1hi5A1 GLN 28 HG2 0.02 -0.04 0.08 -0.04 2.40 2.43 1hi5A1 GLN 28 HG3 0.01 0.32 0.17 -0.04 2.39 2.85 1hi5A1 GLN 28 HE21 0.00 -0.08 0.01 -0.04 6.97 6.86 1hi5A1 GLN 28 HE22 0.02 0.17 0.05 -0.04 7.69 7.88 1hi5A1 VAL 29 H -0.03 0.36 -0.25 -0.55 8.24 7.76 1hi5A1 VAL 29 HA -0.09 0.02 0.40 -0.75 4.13 3.70 1hi5A1 VAL 29 HB 0.02 0.18 0.21 -0.04 2.12 2.49 1hi5A1 VAL 29 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.98 1hi5A1 VAL 29 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.98 1hi5A1 ILE 30 H 0.00 0.23 -0.09 -0.55 8.25 7.85 1hi5A1 ILE 30 HA 0.14 0.05 0.37 -0.75 4.18 3.99 1hi5A1 ILE 30 HB -0.07 0.04 0.15 -0.04 1.89 1.97 1hi5A1 ILE 30 HG12 -0.45 -0.01 -0.04 -0.04 1.49 0.96 1hi5A1 ILE 30 HG13 -0.10 0.02 0.07 -0.04 1.21 1.16 1hi5A1 ILE 30 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1hi5A1 ILE 30 HD13 -0.42 0.02 0.02 -0.04 0.88 0.46 1hi5A1 ASN 31 H 0.04 0.68 -0.07 -0.55 8.53 8.64 1hi5A1 ASN 31 HA 0.12 0.19 0.49 -0.75 4.76 4.80 1hi5A1 ASN 31 HB2 0.06 0.08 0.05 -0.04 2.88 3.03 1hi5A1 ASN 31 HB3 0.08 -0.13 -0.14 -0.04 2.79 2.56 1hi5A1 ASN 31 HD21 0.38 -0.02 -0.07 -0.04 7.03 7.27 1hi5A1 ASN 31 HD22 0.20 0.07 -0.11 -0.04 7.74 7.85 1hi5A1 ASN 32 H 0.01 0.69 -0.17 -0.55 8.53 8.52 1hi5A1 ASN 32 HA 0.01 -0.04 0.43 -0.75 4.76 4.40 1hi5A1 ASN 32 HB2 -0.14 0.17 0.18 -0.04 2.88 3.05 1hi5A1 ASN 32 HB3 -0.13 -0.08 0.03 -0.04 2.79 2.58 1hi5A1 ASN 32 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.85 1hi5A1 ASN 32 HD22 -0.08 -0.01 -0.06 -0.04 7.74 7.54 1hi5A1 TYR 33 H 0.18 0.34 -0.39 -0.55 8.29 7.86 1hi5A1 TYR 33 HA 0.10 0.04 0.62 -0.75 4.56 4.57 1hi5A1 TYR 33 HB2 0.33 0.18 0.22 -0.04 3.06 3.75 1hi5A1 TYR 33 HB3 0.15 -0.04 0.00 -0.04 2.98 3.05 1hi5A1 TYR 33 HD2 0.21 0.02 -0.00 -0.04 7.15 7.34 1hi5A1 TYR 33 HE2 0.21 -0.04 -0.01 -0.04 6.85 6.96 1hi5A1 GLN 34 H 0.26 0.50 0.05 -0.55 8.47 8.73 1hi5A1 GLN 34 HA -0.00 0.14 0.71 -0.75 4.36 4.46 1hi5A1 GLN 34 HB2 0.09 -0.00 0.07 -0.04 2.15 2.28 1hi5A1 GLN 34 HB3 0.19 0.04 0.03 -0.04 2.02 2.24 1hi5A1 GLN 34 HG2 0.28 0.26 0.04 -0.04 2.40 2.94 1hi5A1 GLN 34 HG3 0.15 0.02 -0.10 -0.04 2.39 2.43 1hi5A1 GLN 34 HE21 0.29 -0.08 0.01 -0.04 6.97 7.15 1hi5A1 GLN 34 HE22 0.49 0.19 0.06 -0.04 7.69 8.38 1hi5A1 ARG 35 H 0.09 0.20 -0.49 -0.55 8.46 7.71 1hi5A1 ARG 35 HA 0.05 -0.00 0.29 -0.75 4.34 3.92 1hi5A1 ARG 35 HB2 0.03 0.10 0.00 -0.04 1.90 1.99 1hi5A1 ARG 35 HB3 0.03 -0.09 0.13 -0.04 1.80 1.82 1hi5A1 ARG 35 HG2 0.04 0.08 -0.36 -0.04 1.67 1.39 1hi5A1 ARG 35 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.51 1hi5A1 ARG 35 HD2 0.05 0.11 -0.07 -0.04 3.22 3.27 1hi5A1 ARG 35 HD3 0.05 0.03 0.01 -0.04 3.22 3.26 1hi5A1 ARG 36 H 0.08 0.40 -0.05 -0.55 8.46 8.33 1hi5A1 ARG 36 HA 0.05 -0.05 0.34 -0.75 4.34 3.93 1hi5A1 ARG 36 HB2 0.05 -0.05 0.16 -0.04 1.90 2.02 1hi5A1 ARG 36 HB3 0.06 0.25 -0.50 -0.04 1.80 1.57 1hi5A1 ARG 36 HG2 0.09 -0.07 -0.52 -0.04 1.67 1.12 1hi5A1 ARG 36 HG3 0.07 -0.01 -0.36 -0.04 1.67 1.32 1hi5A1 ARG 36 HD2 0.06 -0.07 -0.09 -0.04 3.22 3.08 1hi5A1 ARG 36 HD3 0.06 0.11 -0.11 -0.04 3.22 3.24 1hi5A1 CYS 37 H 0.06 0.11 0.03 -0.55 8.50 8.15 1hi5A1 CYS 37 HA 0.14 0.10 0.68 -0.75 4.58 4.74 1hi5A1 CYS 37 HB2 0.04 -0.09 0.10 -0.04 2.97 2.98 1hi5A1 CYS 37 HB3 0.10 0.08 -0.06 -0.04 2.97 3.05 1hi5A1 LYS 38 H 0.14 0.18 0.10 -0.55 8.42 8.28 1hi5A1 LYS 38 HA 0.10 0.04 0.39 -0.75 4.32 4.10 1hi5A1 LYS 38 HB2 0.08 0.09 0.05 -0.04 1.87 2.04 1hi5A1 LYS 38 HB3 0.05 -0.04 -0.04 -0.04 1.79 1.72 1hi5A1 LYS 38 HG2 0.05 -0.09 -0.08 -0.04 1.46 1.30 1hi5A1 LYS 38 HG3 0.08 0.03 0.03 -0.04 1.46 1.56 1hi5A1 LYS 38 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1hi5A1 LYS 38 HD3 -0.10 -0.06 -0.10 -0.04 1.68 1.38 1hi5A1 LYS 38 HE2 0.02 0.29 0.16 -0.04 2.99 3.42 1hi5A1 LYS 38 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 1hi5A1 ASN 39 H 0.08 0.14 0.18 -0.55 8.53 8.37 1hi5A1 ASN 39 HA 0.05 0.06 0.41 -0.75 4.76 4.53 1hi5A1 ASN 39 HB2 0.04 0.03 0.16 -0.04 2.88 3.07 1hi5A1 ASN 39 HB3 0.06 0.01 0.08 -0.04 2.79 2.89 1hi5A1 ASN 39 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1hi5A1 ASN 39 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1hi5A1 GLN 40 H 0.07 0.16 -0.08 -0.55 8.47 8.07 1hi5A1 GLN 40 HA 0.00 0.37 0.84 -0.75 4.36 4.82 1hi5A1 GLN 40 HB2 0.10 -0.09 -0.17 -0.04 2.15 1.95 1hi5A1 GLN 40 HB3 0.14 -0.02 -0.07 -0.04 2.02 2.03 1hi5A1 GLN 40 HG2 0.52 -0.04 -0.04 -0.04 2.40 2.80 1hi5A1 GLN 40 HG3 0.10 0.13 0.19 -0.04 2.39 2.76 1hi5A1 GLN 40 HE21 0.12 -0.02 -0.05 -0.04 6.97 6.98 1hi5A1 GLN 40 HE22 0.44 -0.01 -0.08 -0.04 7.69 7.99 1hi5A1 ASN 41 H -0.32 0.52 0.23 -0.55 8.53 8.41 1hi5A1 ASN 41 HA -0.07 0.08 0.68 -0.75 4.76 4.70 1hi5A1 ASN 41 HB2 -0.19 0.05 -0.27 -0.04 2.88 2.43 1hi5A1 ASN 41 HB3 -0.31 -0.07 -0.04 -0.04 2.79 2.33 1hi5A1 ASN 41 HD21 -1.49 0.77 -0.00 -0.04 7.03 6.27 1hi5A1 ASN 41 HD22 -1.13 -0.20 -0.23 -0.04 7.74 6.14 1hi5A1 THR 42 H 0.00 0.18 0.13 -0.55 8.28 8.05 1hi5A1 THR 42 HA 0.04 0.19 1.04 -0.75 4.39 4.91 1hi5A1 THR 42 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1hi5A1 THR 42 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.93 1hi5A1 PHE 43 H 0.15 0.70 0.35 -0.55 8.34 8.99 1hi5A1 PHE 43 HA -0.08 0.21 0.90 -0.75 4.62 4.90 1hi5A1 PHE 43 HB2 -0.06 -0.06 0.18 -0.04 3.15 3.16 1hi5A1 PHE 43 HB3 -0.08 0.03 -0.14 -0.04 3.06 2.83 1hi5A1 PHE 43 HD2 -0.14 -0.04 -0.32 -0.04 7.28 6.74 1hi5A1 PHE 43 HE2 -0.22 0.04 -0.25 -0.04 7.38 6.92 1hi5A1 PHE 43 HZ -0.22 0.00 -0.17 -0.04 7.32 6.90 1hi5A1 LEU 44 H -0.02 0.77 0.28 -0.55 8.37 8.86 1hi5A1 LEU 44 HA -0.01 0.04 0.70 -0.75 4.35 4.32 1hi5A1 LEU 44 HB2 -0.15 0.03 0.13 -0.04 1.64 1.61 1hi5A1 LEU 44 HB3 -0.21 -0.02 -0.05 -0.04 1.64 1.31 1hi5A1 LEU 44 HG -0.19 0.09 -0.02 -0.04 1.64 1.48 1hi5A1 LEU 44 HD13 -0.67 -0.02 -0.09 -0.04 0.93 0.10 1hi5A1 LEU 44 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.55 1hi5A1 LEU 45 H 0.02 0.67 0.32 -0.55 8.37 8.83 1hi5A1 LEU 45 HA 0.01 0.11 0.66 -0.75 4.35 4.38 1hi5A1 LEU 45 HB2 0.01 0.09 0.23 -0.04 1.64 1.93 1hi5A1 LEU 45 HB3 0.01 -0.07 0.12 -0.04 1.64 1.66 1hi5A1 LEU 45 HG 0.02 -0.01 -0.20 -0.04 1.64 1.42 1hi5A1 LEU 45 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1hi5A1 LEU 45 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 1hi5A1 THR 46 H 0.01 0.71 0.10 -0.55 8.28 8.56 1hi5A1 THR 46 HA 0.04 0.09 0.61 -0.75 4.39 4.38 1hi5A1 THR 46 HB 0.04 0.06 -0.28 -0.04 4.32 4.11 1hi5A1 THR 46 HG23 -0.07 0.03 -0.28 -0.04 1.22 0.85 1hi5A1 THR 47 H 0.05 0.10 0.15 -0.55 8.28 8.04 1hi5A1 THR 47 HA 0.09 0.30 0.86 -0.75 4.39 4.87 1hi5A1 THR 47 HB 0.10 -0.03 0.15 -0.04 4.32 4.51 1hi5A1 THR 47 HG23 0.05 0.05 -0.00 -0.04 1.22 1.28 1hi5A1 PHE 48 H 0.23 0.22 0.18 -0.55 8.34 8.42 1hi5A1 PHE 48 HA 0.04 0.14 0.44 -0.75 4.62 4.48 1hi5A1 PHE 48 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 1hi5A1 PHE 48 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 1hi5A1 PHE 48 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.10 1hi5A1 PHE 48 HE2 -0.11 0.09 -0.01 -0.04 7.38 7.31 1hi5A1 PHE 48 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1hi5A1 ALA 49 H 0.17 0.09 -0.07 -0.55 8.40 8.04 1hi5A1 ALA 49 HA -0.15 0.13 0.38 -0.75 4.34 3.95 1hi5A1 ALA 49 HB3 0.15 0.03 0.04 -0.04 1.41 1.58 1hi5A1 ASN 50 H 0.03 0.01 -0.39 -0.55 8.53 7.63 1hi5A1 ASN 50 HA 0.02 0.08 0.39 -0.75 4.76 4.50 1hi5A1 ASN 50 HB2 0.05 0.11 0.15 -0.04 2.88 3.16 1hi5A1 ASN 50 HB3 0.09 0.08 -0.03 -0.04 2.79 2.89 1hi5A1 ASN 50 HD21 0.05 0.06 0.05 -0.04 7.03 7.15 1hi5A1 ASN 50 HD22 0.07 0.01 0.10 -0.04 7.74 7.87 1hi5A1 VAL 51 H -0.07 0.40 -0.20 -0.55 8.24 7.82 1hi5A1 VAL 51 HA 0.10 0.05 0.40 -0.75 4.13 3.92 1hi5A1 VAL 51 HB -0.31 0.10 0.10 -0.04 2.12 1.96 1hi5A1 VAL 51 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1hi5A1 VAL 51 HG23 -0.03 0.07 -0.05 -0.04 0.95 0.90 1hi5A1 VAL 52 H -0.39 0.51 -0.09 -0.55 8.24 7.72 1hi5A1 VAL 52 HA -0.36 0.02 0.33 -0.75 4.13 3.38 1hi5A1 VAL 52 HB -0.41 0.02 0.17 -0.04 2.12 1.86 1hi5A1 VAL 52 HG13 -0.14 0.04 -0.09 -0.04 0.97 0.74 1hi5A1 VAL 52 HG23 -0.99 0.02 0.07 -0.04 0.95 -0.00 1hi5A1 ASN 53 H -0.10 0.44 -0.33 -0.55 8.53 7.99 1hi5A1 ASN 53 HA -0.05 0.06 0.43 -0.75 4.76 4.45 1hi5A1 ASN 53 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 1hi5A1 ASN 53 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 1hi5A1 ASN 53 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.94 1hi5A1 ASN 53 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1hi5A1 VAL 54 H -0.04 0.34 -0.26 -0.55 8.24 7.72 1hi5A1 VAL 54 HA -0.03 0.06 0.39 -0.75 4.13 3.80 1hi5A1 VAL 54 HB 0.06 0.11 0.08 -0.04 2.12 2.33 1hi5A1 VAL 54 HG13 -0.03 0.01 -0.34 -0.04 0.97 0.57 1hi5A1 VAL 54 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 1hi5A1 CYS 55 H -0.17 0.38 -0.50 -0.55 8.50 7.66 1hi5A1 CYS 55 HA -0.63 0.00 0.27 -0.75 4.58 3.47 1hi5A1 CYS 55 HB2 -0.23 0.40 -0.01 -0.04 2.97 3.09 1hi5A1 CYS 55 HB3 -0.33 -0.09 -0.12 -0.04 2.97 2.39 1hi5A1 GLY 56 H -0.14 0.35 -0.79 -0.55 8.43 7.30 1hi5A1 GLY 56 HA2 -0.11 0.02 0.53 -0.51 4.01 3.94 1hi5A1 GLY 56 HA3 -0.07 -0.05 0.26 -0.51 4.01 3.65 1hi5A1 ASN 57 H -0.06 0.45 -0.37 -0.55 8.53 8.00 1hi5A1 ASN 57 HA 0.02 -0.01 0.49 -0.75 4.76 4.51 1hi5A1 ASN 57 HB2 0.07 0.13 0.10 -0.04 2.88 3.14 1hi5A1 ASN 57 HB3 0.04 -0.07 0.14 -0.04 2.79 2.86 1hi5A1 ASN 57 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 1hi5A1 ASN 57 HD22 0.01 0.45 0.12 -0.04 7.74 8.27 1hi5A1 PRO 58 HA 0.06 0.01 0.42 -0.51 4.44 4.41 1hi5A1 PRO 58 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1hi5A1 PRO 58 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1hi5A1 PRO 58 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 1hi5A1 PRO 58 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1hi5A1 PRO 58 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 1hi5A1 PRO 58 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 1hi5A1 ASN 59 H 0.02 -0.00 0.19 -0.55 8.53 8.19 1hi5A1 ASN 59 HA -0.38 0.31 0.55 -0.75 4.76 4.48 1hi5A1 ASN 59 HB2 -0.03 -0.15 0.17 -0.04 2.88 2.84 1hi5A1 ASN 59 HB3 -0.10 0.13 0.11 -0.04 2.79 2.89 1hi5A1 ASN 59 HD21 0.06 -0.09 0.07 -0.04 7.03 7.02 1hi5A1 ASN 59 HD22 -0.07 0.45 0.26 -0.04 7.74 8.35 1hi5A1 MET 60 H -0.25 0.56 0.23 -0.55 8.47 8.46 1hi5A1 MET 60 HA -0.07 0.07 0.60 -0.75 4.52 4.37 1hi5A1 MET 60 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.02 1hi5A1 MET 60 HB3 -0.06 0.10 -0.28 -0.04 2.03 1.75 1hi5A1 MET 60 HG2 -0.08 0.05 -0.44 -0.04 2.63 2.12 1hi5A1 MET 60 HG3 -0.06 0.06 -0.55 -0.04 2.56 1.97 1hi5A1 MET 60 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.92 1hi5A1 THR 61 H -0.05 0.10 0.08 -0.55 8.28 7.86 1hi5A1 THR 61 HA -0.05 0.26 0.62 -0.75 4.39 4.47 1hi5A1 THR 61 HB -0.03 -0.07 0.01 -0.04 4.32 4.19 1hi5A1 THR 61 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 1hi5A1 CYS 62 H -0.05 0.57 0.19 -0.55 8.50 8.66 1hi5A1 CYS 62 HA -0.04 0.11 0.41 -0.75 4.58 4.31 1hi5A1 CYS 62 HB2 -0.04 0.17 0.13 -0.04 2.97 3.19 1hi5A1 CYS 62 HB3 -0.04 -0.10 -0.06 -0.04 2.97 2.73 1hi5A1 PRO 63 HA -0.02 0.07 0.26 -0.51 4.44 4.24 1hi5A1 PRO 63 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 1hi5A1 PRO 63 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 1hi5A1 PRO 63 HG2 -0.00 -0.02 -0.08 -0.04 2.03 1.89 1hi5A1 PRO 63 HG3 0.00 0.07 -0.02 -0.04 2.03 2.05 1hi5A1 PRO 63 HD2 -0.02 -0.01 0.06 -0.04 3.68 3.67 1hi5A1 PRO 63 HD3 -0.01 0.46 0.22 -0.04 3.65 4.27 1hi5A1 SER 64 H -0.02 0.06 -0.36 -0.55 8.46 7.58 1hi5A1 SER 64 HA -0.02 0.15 0.57 -0.75 4.49 4.44 1hi5A1 SER 64 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.84 1hi5A1 SER 64 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 1hi5A1 ASN 65 H -0.03 0.32 -0.46 -0.55 8.53 7.81 1hi5A1 ASN 65 HA -0.03 0.14 0.59 -0.75 4.76 4.70 1hi5A1 ASN 65 HB2 -0.06 0.12 -0.08 -0.04 2.88 2.81 1hi5A1 ASN 65 HB3 -0.06 -0.07 0.15 -0.04 2.79 2.77 1hi5A1 ASN 65 HD21 -0.05 0.02 -0.02 -0.04 7.03 6.94 1hi5A1 ASN 65 HD22 -0.08 0.02 -0.01 -0.04 7.74 7.63 1hi5A1 LYS 66 H -0.02 0.21 -0.03 -0.55 8.42 8.03 1hi5A1 LYS 66 HA -0.03 0.15 0.30 -0.75 4.32 3.99 1hi5A1 LYS 66 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 1hi5A1 LYS 66 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1hi5A1 LYS 66 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1hi5A1 LYS 66 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1hi5A1 LYS 66 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 1hi5A1 LYS 66 HD3 -0.02 0.30 -0.02 -0.04 1.68 1.90 1hi5A1 LYS 66 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1hi5A1 LYS 66 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1hi5A1 THR 67 H -0.03 0.03 -0.52 -0.55 8.28 7.21 1hi5A1 THR 67 HA -0.02 0.16 0.63 -0.75 4.39 4.40 1hi5A1 THR 67 HB -0.02 0.01 0.10 -0.04 4.32 4.36 1hi5A1 THR 67 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1hi5A1 ARG 68 H -0.04 0.65 -0.02 -0.55 8.46 8.49 1hi5A1 ARG 68 HA -0.04 0.15 0.88 -0.75 4.34 4.59 1hi5A1 ARG 68 HB2 -0.05 0.04 0.16 -0.04 1.90 2.01 1hi5A1 ARG 68 HB3 -0.05 -0.11 0.08 -0.04 1.80 1.68 1hi5A1 ARG 68 HG2 -0.05 -0.10 -0.08 -0.04 1.67 1.40 1hi5A1 ARG 68 HG3 -0.06 0.00 0.02 -0.04 1.67 1.58 1hi5A1 ARG 68 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1hi5A1 ARG 68 HD3 -0.04 0.06 -0.09 -0.04 3.22 3.11 1hi5A1 LYS 69 H -0.04 0.17 0.16 -0.55 8.42 8.15 1hi5A1 LYS 69 HA -0.07 0.24 0.74 -0.75 4.32 4.48 1hi5A1 LYS 69 HB2 -0.04 0.04 -0.13 -0.04 1.87 1.69 1hi5A1 LYS 69 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 1hi5A1 LYS 69 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.33 1hi5A1 LYS 69 HG3 -0.05 0.01 0.05 -0.04 1.46 1.43 1hi5A1 LYS 69 HD2 -0.09 -0.02 -0.26 -0.04 1.69 1.28 1hi5A1 LYS 69 HD3 -0.08 0.10 -0.43 -0.04 1.68 1.23 1hi5A1 LYS 69 HE2 -0.06 0.08 -0.25 -0.04 2.99 2.72 1hi5A1 LYS 69 HE3 -0.05 -0.04 -0.15 -0.04 2.99 2.71 1hi5A1 ASN 70 H -0.06 0.02 -0.03 -0.55 8.53 7.91 1hi5A1 ASN 70 HA -0.07 0.29 0.94 -0.75 4.76 5.17 1hi5A1 ASN 70 HB2 0.03 0.29 0.34 -0.04 2.88 3.49 1hi5A1 ASN 70 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 1hi5A1 ASN 70 HD21 -0.01 -0.05 -0.07 -0.04 7.03 6.85 1hi5A1 ASN 70 HD22 -0.01 0.20 -0.01 -0.04 7.74 7.88 1hi5A1 CYS 71 H -0.17 0.24 -0.32 -0.55 8.50 7.70 1hi5A1 CYS 71 HA -0.08 0.26 0.92 -0.75 4.58 4.92 1hi5A1 CYS 71 HB2 -0.10 0.21 -0.28 -0.04 2.97 2.76 1hi5A1 CYS 71 HB3 -0.07 -0.03 -0.23 -0.04 2.97 2.61 1hi5A1 HIS 72 H 0.02 0.33 0.25 -0.55 8.41 8.46 1hi5A1 HIS 72 HA -0.00 0.27 0.73 -0.75 4.63 4.88 1hi5A1 HIS 72 HB2 -0.03 -0.17 -0.12 -0.04 3.26 2.91 1hi5A1 HIS 72 HB3 -0.02 0.19 -0.05 -0.04 3.20 3.28 1hi5A1 HIS 72 HD2 -0.04 -0.05 -0.11 -0.04 6.97 6.72 1hi5A1 HIS 72 HE1 -0.02 -0.13 -0.09 -0.04 7.75 7.47 1hi5A1 HIS 73 H 0.11 0.30 0.11 -0.55 8.41 8.39 1hi5A1 HIS 73 HA -0.07 0.12 0.84 -0.75 4.63 4.76 1hi5A1 HIS 73 HB2 -0.09 0.05 0.03 -0.04 3.26 3.21 1hi5A1 HIS 73 HB3 -0.10 0.03 0.06 -0.04 3.20 3.14 1hi5A1 HIS 73 HD2 -0.11 0.04 -0.10 -0.04 6.97 6.76 1hi5A1 HIS 73 HE1 -1.17 -0.02 -0.06 -0.04 7.75 6.46 1hi5A1 SER 74 H -0.42 0.48 0.37 -0.55 8.46 8.34 1hi5A1 SER 74 HA -0.23 0.14 0.42 -0.75 4.49 4.06 1hi5A1 SER 74 HB2 -0.56 0.08 0.18 -0.04 3.95 3.61 1hi5A1 SER 74 HB3 -1.72 0.04 0.23 -0.04 3.93 2.44 1hi5A1 GLY 75 H 0.33 0.01 -0.23 -0.55 8.43 7.98 1hi5A1 GLY 75 HA2 0.05 -0.04 0.31 -0.51 4.01 3.82 1hi5A1 GLY 75 HA3 0.06 0.16 0.41 -0.51 4.01 4.12 1hi5A1 SER 76 H 0.21 0.10 -0.73 -0.55 8.46 7.49 1hi5A1 SER 76 HA 0.15 0.05 0.52 -0.75 4.49 4.45 1hi5A1 SER 76 HB2 0.04 0.07 -0.19 -0.04 3.95 3.83 1hi5A1 SER 76 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 1hi5A1 GLN 77 H -0.33 0.11 0.03 -0.55 8.47 7.74 1hi5A1 GLN 77 HA -0.52 0.06 0.18 -0.75 4.36 3.33 1hi5A1 GLN 77 HB2 -0.34 -0.01 -0.03 -0.04 2.15 1.73 1hi5A1 GLN 77 HB3 -0.27 0.03 -0.32 -0.04 2.02 1.42 1hi5A1 GLN 77 HG2 -0.84 -0.22 -0.27 -0.04 2.40 1.02 1hi5A1 GLN 77 HG3 -1.85 -0.04 -0.14 -0.04 2.39 0.32 1hi5A1 GLN 77 HE21 -0.05 0.02 0.02 -0.04 6.97 6.92 1hi5A1 GLN 77 HE22 -0.12 -0.09 0.03 -0.04 7.69 7.46 1hi5A1 VAL 78 H -0.04 0.68 0.30 -0.55 8.24 8.62 1hi5A1 VAL 78 HA 0.01 0.20 0.87 -0.75 4.13 4.45 1hi5A1 VAL 78 HB 0.08 0.13 0.05 -0.04 2.12 2.35 1hi5A1 VAL 78 HG13 0.20 0.01 -0.26 -0.04 0.97 0.87 1hi5A1 VAL 78 HG23 0.18 0.01 -0.13 -0.04 0.95 0.96 1hi5A1 PRO 79 HA 0.00 0.19 0.79 -0.51 4.44 4.91 1hi5A1 PRO 79 HB2 0.01 -0.00 0.11 -0.04 2.28 2.36 1hi5A1 PRO 79 HB3 0.00 0.00 0.16 -0.04 2.02 2.14 1hi5A1 PRO 79 HG2 0.01 0.05 0.16 -0.04 2.03 2.21 1hi5A1 PRO 79 HG3 0.00 0.00 0.11 -0.04 2.03 2.10 1hi5A1 PRO 79 HD2 0.02 0.28 0.31 -0.04 3.68 4.26 1hi5A1 PRO 79 HD3 0.01 0.12 0.26 -0.04 3.65 3.99 1hi5A1 LEU 80 H 0.02 0.68 0.54 -0.55 8.37 9.06 1hi5A1 LEU 80 HA 0.04 0.13 0.86 -0.75 4.35 4.63 1hi5A1 LEU 80 HB2 0.05 0.07 -0.02 -0.04 1.64 1.70 1hi5A1 LEU 80 HB3 0.03 0.01 -0.21 -0.04 1.64 1.43 1hi5A1 LEU 80 HG 0.03 0.03 -0.12 -0.04 1.64 1.53 1hi5A1 LEU 80 HD13 0.07 -0.01 -0.40 -0.04 0.93 0.55 1hi5A1 LEU 80 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1hi5A1 ILE 81 H 0.10 0.67 0.32 -0.55 8.25 8.79 1hi5A1 ILE 81 HA 0.07 0.21 0.94 -0.75 4.18 4.64 1hi5A1 ILE 81 HB 0.08 0.02 0.13 -0.04 1.89 2.07 1hi5A1 ILE 81 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 1hi5A1 ILE 81 HG13 0.02 -0.01 -0.39 -0.04 1.21 0.79 1hi5A1 ILE 81 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 1hi5A1 ILE 81 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1hi5A1 HIS 82 H 0.15 0.62 0.23 -0.55 8.41 8.86 1hi5A1 HIS 82 HA 0.05 0.20 1.10 -0.75 4.63 5.21 1hi5A1 HIS 82 HB2 0.03 -0.02 -0.03 -0.04 3.26 3.20 1hi5A1 HIS 82 HB3 0.03 -0.01 0.13 -0.04 3.20 3.31 1hi5A1 HIS 82 HD2 0.04 -0.04 -0.24 -0.04 6.97 6.69 1hi5A1 HIS 82 HE1 0.01 -0.02 -0.21 -0.04 7.75 7.48 1hi5A1 CYS 83 H -0.32 0.78 0.34 -0.55 8.50 8.76 1hi5A1 CYS 83 HA 0.01 0.30 0.97 -0.75 4.58 5.10 1hi5A1 CYS 83 HB2 -0.17 0.02 0.14 -0.04 2.97 2.92 1hi5A1 CYS 83 HB3 -0.11 -0.03 -0.05 -0.04 2.97 2.73 1hi5A1 ASN 84 H 0.14 0.43 0.29 -0.55 8.53 8.84 1hi5A1 ASN 84 HA 0.08 0.30 1.05 -0.75 4.76 5.43 1hi5A1 ASN 84 HB2 0.08 -0.10 0.07 -0.04 2.88 2.88 1hi5A1 ASN 84 HB3 0.05 0.11 -0.06 -0.04 2.79 2.84 1hi5A1 ASN 84 HD21 0.20 -0.05 -0.06 -0.04 7.03 7.08 1hi5A1 ASN 84 HD22 0.09 0.08 0.03 -0.04 7.74 7.91 1hi5A1 LEU 85 H 0.01 0.71 0.28 -0.55 8.37 8.82 1hi5A1 LEU 85 HA -1.05 0.05 0.49 -0.75 4.35 3.09 1hi5A1 LEU 85 HB2 -0.26 0.16 0.07 -0.04 1.64 1.57 1hi5A1 LEU 85 HB3 -0.13 -0.02 0.17 -0.04 1.64 1.62 1hi5A1 LEU 85 HG -0.23 -0.05 -0.40 -0.04 1.64 0.92 1hi5A1 LEU 85 HD13 -0.53 0.06 -0.18 -0.04 0.93 0.24 1hi5A1 LEU 85 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.65 1hi5A1 THR 86 H -0.30 0.59 0.44 -0.55 8.28 8.46 1hi5A1 THR 86 HA -0.07 0.19 0.91 -0.75 4.39 4.67 1hi5A1 THR 86 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 1hi5A1 THR 86 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.06 1hi5A1 THR 87 H -0.20 0.24 0.16 -0.55 8.28 7.94 1hi5A1 THR 87 HA -0.06 0.26 0.92 -0.75 4.39 4.76 1hi5A1 THR 87 HB -0.07 -0.31 0.32 -0.04 4.32 4.22 1hi5A1 THR 87 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.15 1hi5A1 PRO 88 HA -0.07 -0.01 0.42 -0.51 4.44 4.28 1hi5A1 PRO 88 HB2 -0.02 0.00 0.00 -0.04 2.28 2.22 1hi5A1 PRO 88 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1hi5A1 PRO 88 HG2 -0.03 0.04 0.02 -0.04 2.03 2.01 1hi5A1 PRO 88 HG3 -0.06 0.06 -0.07 -0.04 2.03 1.92 1hi5A1 PRO 88 HD2 -0.04 0.10 0.15 -0.04 3.68 3.84 1hi5A1 PRO 88 HD3 -0.07 0.26 -0.30 -0.04 3.65 3.50 1hi5A1 SER 89 H -0.02 0.09 0.02 -0.55 8.46 8.01 1hi5A1 SER 89 HA -0.01 0.15 0.69 -0.75 4.49 4.57 1hi5A1 SER 89 HB2 -0.01 0.15 -0.31 -0.04 3.95 3.74 1hi5A1 SER 89 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1hi5A1 PRO 90 HA 0.01 0.07 0.36 -0.51 4.44 4.38 1hi5A1 PRO 90 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1hi5A1 PRO 90 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1hi5A1 PRO 90 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 1hi5A1 PRO 90 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 1hi5A1 PRO 90 HD2 -0.00 0.14 0.03 -0.04 3.68 3.81 1hi5A1 PRO 90 HD3 -0.01 0.09 -0.29 -0.04 3.65 3.41 1hi5A1 GLN 91 H 0.00 0.12 -0.31 -0.55 8.47 7.74 1hi5A1 GLN 91 HA 0.01 0.14 0.51 -0.75 4.36 4.26 1hi5A1 GLN 91 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 1hi5A1 GLN 91 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 1hi5A1 GLN 91 HG2 0.00 0.06 -0.19 -0.04 2.40 2.23 1hi5A1 GLN 91 HG3 0.00 0.01 -0.04 -0.04 2.39 2.31 1hi5A1 GLN 91 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1hi5A1 GLN 91 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 1hi5A1 ASN 92 H 0.01 0.46 -0.67 -0.55 8.53 7.79 1hi5A1 ASN 92 HA 0.01 0.01 0.40 -0.75 4.76 4.43 1hi5A1 ASN 92 HB2 0.01 0.26 -0.09 -0.04 2.88 3.02 1hi5A1 ASN 92 HB3 0.01 -0.04 -0.06 -0.04 2.79 2.66 1hi5A1 ASN 92 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.93 1hi5A1 ASN 92 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1hi5A1 ILE 93 H 0.02 0.19 0.05 -0.55 8.25 7.96 1hi5A1 ILE 93 HA 0.03 0.16 0.47 -0.75 4.18 4.09 1hi5A1 ILE 93 HB 0.05 -0.01 -0.07 -0.04 1.89 1.82 1hi5A1 ILE 93 HG12 0.02 -0.10 -0.00 -0.04 1.49 1.37 1hi5A1 ILE 93 HG13 0.03 0.02 -0.36 -0.04 1.21 0.87 1hi5A1 ILE 93 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1hi5A1 ILE 93 HD13 0.03 0.06 -0.13 -0.04 0.88 0.81 1hi5A1 SER 94 H 0.02 0.11 -0.17 -0.55 8.46 7.87 1hi5A1 SER 94 HA 0.03 0.15 0.50 -0.75 4.49 4.42 1hi5A1 SER 94 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 1hi5A1 SER 94 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 1hi5A1 ASN 95 H 0.02 0.20 -0.61 -0.55 8.53 7.60 1hi5A1 ASN 95 HA 0.02 0.16 0.71 -0.75 4.76 4.89 1hi5A1 ASN 95 HB2 0.01 0.13 0.01 -0.04 2.88 2.99 1hi5A1 ASN 95 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 1hi5A1 ASN 95 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 1hi5A1 ASN 95 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1hi5A1 CYS 96 H 0.05 0.29 -0.36 -0.55 8.50 7.93 1hi5A1 CYS 96 HA -0.04 0.40 0.73 -0.75 4.58 4.92 1hi5A1 CYS 96 HB2 0.14 0.09 0.11 -0.04 2.97 3.26 1hi5A1 CYS 96 HB3 -0.06 -0.04 -0.04 -0.04 2.97 2.79 1hi5A1 ARG 97 H -0.10 0.21 0.30 -0.55 8.46 8.31 1hi5A1 ARG 97 HA 0.10 0.16 0.87 -0.75 4.34 4.71 1hi5A1 ARG 97 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.81 1hi5A1 ARG 97 HB3 0.02 -0.01 0.07 -0.04 1.80 1.83 1hi5A1 ARG 97 HG2 0.02 0.04 -0.20 -0.04 1.67 1.49 1hi5A1 ARG 97 HG3 -0.01 0.19 -0.12 -0.04 1.67 1.69 1hi5A1 ARG 97 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 1hi5A1 ARG 97 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1hi5A1 TYR 98 H 0.18 0.14 0.18 -0.55 8.29 8.23 1hi5A1 TYR 98 HA -0.00 0.24 1.07 -0.75 4.56 5.12 1hi5A1 TYR 98 HB2 -0.00 -0.19 -0.28 -0.04 3.06 2.54 1hi5A1 TYR 98 HB3 -0.01 0.11 -0.08 -0.04 2.98 2.96 1hi5A1 TYR 98 HD2 -0.01 -0.07 -0.58 -0.04 7.15 6.44 1hi5A1 TYR 98 HE2 -0.01 0.14 -0.26 -0.04 6.85 6.67 1hi5A1 ALA 99 H 0.12 0.63 0.37 -0.55 8.40 8.96 1hi5A1 ALA 99 HA 0.05 0.11 0.81 -0.75 4.34 4.56 1hi5A1 ALA 99 HB3 0.04 0.02 0.08 -0.04 1.41 1.52 1hi5A1 GLN 100 H 0.04 0.24 0.23 -0.55 8.47 8.44 1hi5A1 GLN 100 HA 0.05 0.31 0.95 -0.75 4.36 4.92 1hi5A1 GLN 100 HB2 0.02 0.06 -0.02 -0.04 2.15 2.18 1hi5A1 GLN 100 HB3 0.02 -0.15 -0.02 -0.04 2.02 1.83 1hi5A1 GLN 100 HG2 0.03 0.00 0.25 -0.04 2.40 2.63 1hi5A1 GLN 100 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1hi5A1 GLN 100 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1hi5A1 GLN 100 HE22 0.01 0.05 0.08 -0.04 7.69 7.80 1hi5A1 THR 101 H 0.09 0.43 0.23 -0.55 8.28 8.48 1hi5A1 THR 101 HA 0.05 0.24 1.10 -0.75 4.39 5.03 1hi5A1 THR 101 HB 0.13 -0.05 0.18 -0.04 4.32 4.54 1hi5A1 THR 101 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1hi5A1 PRO 102 HA 0.04 0.32 0.87 -0.51 4.44 5.16 1hi5A1 PRO 102 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1hi5A1 PRO 102 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 1hi5A1 PRO 102 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1hi5A1 PRO 102 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 1hi5A1 PRO 102 HD2 0.03 0.09 0.29 -0.04 3.68 4.05 1hi5A1 PRO 102 HD3 0.03 0.17 0.11 -0.04 3.65 3.92 1hi5A1 ALA 103 H 0.02 0.50 0.47 -0.55 8.40 8.84 1hi5A1 ALA 103 HA 0.01 0.06 0.47 -0.75 4.34 4.12 1hi5A1 ALA 103 HB3 0.01 0.03 -0.10 -0.04 1.41 1.32 1hi5A1 ASN 104 H -0.01 0.25 0.09 -0.55 8.53 8.31 1hi5A1 ASN 104 HA -0.02 0.39 0.87 -0.75 4.76 5.25 1hi5A1 ASN 104 HB2 -0.05 -0.02 0.13 -0.04 2.88 2.90 1hi5A1 ASN 104 HB3 -0.06 0.01 -0.13 -0.04 2.79 2.57 1hi5A1 ASN 104 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1hi5A1 ASN 104 HD22 -0.02 0.03 -0.19 -0.04 7.74 7.51 1hi5A1 MET 105 H -0.03 0.56 0.22 -0.55 8.47 8.68 1hi5A1 MET 105 HA -0.13 0.19 0.81 -0.75 4.52 4.64 1hi5A1 MET 105 HB2 0.03 0.07 -0.09 -0.04 2.15 2.13 1hi5A1 MET 105 HB3 0.05 -0.26 0.12 -0.04 2.03 1.89 1hi5A1 MET 105 HG2 0.00 0.13 -0.13 -0.04 2.63 2.60 1hi5A1 MET 105 HG3 -0.01 -0.15 -0.62 -0.04 2.56 1.74 1hi5A1 MET 105 HE3 -0.01 -0.00 -0.18 -0.04 2.10 1.86 1hi5A1 PHE 106 H 0.13 0.02 0.18 -0.55 8.34 8.12 1hi5A1 PHE 106 HA -0.07 0.27 0.60 -0.75 4.62 4.66 1hi5A1 PHE 106 HB2 -0.05 -0.14 0.06 -0.04 3.15 2.98 1hi5A1 PHE 106 HB3 -0.30 0.04 0.03 -0.04 3.06 2.78 1hi5A1 PHE 106 HD2 0.02 0.02 -0.11 -0.04 7.28 7.16 1hi5A1 PHE 106 HE2 0.03 0.08 -0.33 -0.04 7.38 7.12 1hi5A1 PHE 106 HZ 0.02 0.06 -0.11 -0.04 7.32 7.24 1hi5A1 TYR 107 H -0.28 0.23 0.29 -0.55 8.29 7.97 1hi5A1 TYR 107 HA -0.05 0.25 1.01 -0.75 4.56 5.02 1hi5A1 TYR 107 HB2 -0.01 0.05 0.03 -0.04 3.06 3.09 1hi5A1 TYR 107 HB3 -0.01 0.04 -0.10 -0.04 2.98 2.87 1hi5A1 TYR 107 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 1hi5A1 TYR 107 HE2 0.00 0.04 -0.08 -0.04 6.85 6.77 1hi5A1 ILE 108 H 0.06 0.73 0.33 -0.55 8.25 8.82 1hi5A1 ILE 108 HA -0.07 0.42 1.03 -0.75 4.18 4.80 1hi5A1 ILE 108 HB -0.02 -0.09 0.09 -0.04 1.89 1.83 1hi5A1 ILE 108 HG12 -0.19 0.04 -0.15 -0.04 1.49 1.16 1hi5A1 ILE 108 HG13 -0.30 -0.14 -0.43 -0.04 1.21 0.31 1hi5A1 ILE 108 HG23 -0.01 0.00 -0.26 -0.04 0.93 0.62 1hi5A1 ILE 108 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 1hi5A1 VAL 109 H 0.09 0.67 0.29 -0.55 8.24 8.75 1hi5A1 VAL 109 HA 0.08 0.04 1.28 -0.75 4.13 4.78 1hi5A1 VAL 109 HB -0.11 0.07 -0.02 -0.04 2.12 2.02 1hi5A1 VAL 109 HG13 0.17 -0.02 -0.10 -0.04 0.97 0.97 1hi5A1 VAL 109 HG23 0.11 0.02 -0.08 -0.04 0.95 0.96 1hi5A1 ALA 110 H 0.04 0.49 0.34 -0.55 8.40 8.73 1hi5A1 ALA 110 HA 0.03 0.30 0.71 -0.75 4.34 4.63 1hi5A1 ALA 110 HB3 0.05 -0.03 0.01 -0.04 1.41 1.40 1hi5A1 CYS 111 H 0.10 0.74 0.36 -0.55 8.50 9.15 1hi5A1 CYS 111 HA -0.08 0.11 1.07 -0.75 4.58 4.92 1hi5A1 CYS 111 HB2 -0.02 0.08 -0.04 -0.04 2.97 2.95 1hi5A1 CYS 111 HB3 -0.11 0.03 -0.12 -0.04 2.97 2.72 1hi5A1 ASP 112 H -0.03 0.58 0.28 -0.55 8.40 8.68 1hi5A1 ASP 112 HA 0.01 0.15 0.75 -0.75 4.63 4.79 1hi5A1 ASP 112 HB2 -0.02 -0.05 -0.21 -0.04 2.71 2.39 1hi5A1 ASP 112 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1hi5A1 ASN 113 H 0.03 0.08 0.19 -0.55 8.53 8.27 1hi5A1 ASN 113 HA 0.03 0.24 0.70 -0.75 4.76 4.98 1hi5A1 ASN 113 HB2 0.04 -0.07 0.16 -0.04 2.88 2.96 1hi5A1 ASN 113 HB3 0.04 0.08 0.12 -0.04 2.79 2.98 1hi5A1 ASN 113 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1hi5A1 ASN 113 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 1hi5A1 ARG 114 H 0.06 0.65 0.30 -0.55 8.46 8.92 1hi5A1 ARG 114 HA 0.10 -0.06 0.32 -0.75 4.34 3.96 1hi5A1 ARG 114 HB2 0.11 -0.13 -0.03 -0.04 1.90 1.82 1hi5A1 ARG 114 HB3 0.11 0.27 0.01 -0.04 1.80 2.14 1hi5A1 ARG 114 HG2 0.06 -0.02 0.01 -0.04 1.67 1.68 1hi5A1 ARG 114 HG3 0.07 -0.11 -0.62 -0.04 1.67 0.96 1hi5A1 ARG 114 HD2 0.07 0.09 -0.50 -0.04 3.22 2.85 1hi5A1 ARG 114 HD3 0.09 0.17 -0.32 -0.04 3.22 3.12 1hi5A1 ASP 115 H 0.11 0.05 0.13 -0.55 8.40 8.14 1hi5A1 ASP 115 HA 0.09 0.10 0.55 -0.75 4.63 4.61 1hi5A1 ASP 115 HB2 0.12 0.01 0.19 -0.04 2.71 2.98 1hi5A1 ASP 115 HB3 0.08 -0.06 0.24 -0.04 2.70 2.91 1hi5A1 GLN 116 H 0.05 0.20 0.20 -0.55 8.47 8.38 1hi5A1 GLN 116 HA 0.04 0.13 0.24 -0.75 4.36 4.02 1hi5A1 GLN 116 HB2 0.03 -0.09 0.15 -0.04 2.15 2.20 1hi5A1 GLN 116 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 1hi5A1 GLN 116 HG2 0.04 0.10 0.09 -0.04 2.40 2.59 1hi5A1 GLN 116 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 1hi5A1 GLN 116 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 1hi5A1 GLN 116 HE22 0.03 0.02 0.01 -0.04 7.69 7.72 1hi5A1 ARG 117 H 0.03 -0.02 -0.18 -0.55 8.46 7.73 1hi5A1 ARG 117 HA 0.01 0.17 0.54 -0.75 4.34 4.31 1hi5A1 ARG 117 HB2 0.02 -0.08 0.08 -0.04 1.90 1.87 1hi5A1 ARG 117 HB3 0.00 0.05 -0.11 -0.04 1.80 1.71 1hi5A1 ARG 117 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 1hi5A1 ARG 117 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 1hi5A1 ARG 117 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1hi5A1 ARG 117 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1hi5A1 ARG 118 H 0.03 -0.07 -0.16 -0.55 8.46 7.71 1hi5A1 ARG 118 HA 0.00 0.28 0.97 -0.75 4.34 4.85 1hi5A1 ARG 118 HB2 0.01 -0.11 0.02 -0.04 1.90 1.79 1hi5A1 ARG 118 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 1hi5A1 ARG 118 HG2 -0.02 0.08 -0.09 -0.04 1.67 1.59 1hi5A1 ARG 118 HG3 -0.01 -0.12 -0.27 -0.04 1.67 1.24 1hi5A1 ARG 118 HD2 -0.05 0.07 -0.09 -0.04 3.22 3.11 1hi5A1 ARG 118 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 1hi5A1 ASP 119 H 0.05 0.51 0.08 -0.55 8.40 8.49 1hi5A1 ASP 119 HA 0.06 0.08 0.69 -0.75 4.63 4.72 1hi5A1 ASP 119 HB2 0.09 0.15 0.10 -0.04 2.71 3.01 1hi5A1 ASP 119 HB3 0.11 0.18 -0.06 -0.04 2.70 2.90 1hi5A1 PRO 120 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1hi5A1 PRO 120 HB2 -0.00 -0.12 0.03 -0.04 2.28 2.15 1hi5A1 PRO 120 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1hi5A1 PRO 120 HG2 0.12 -0.02 0.09 -0.04 2.03 2.18 1hi5A1 PRO 120 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 1hi5A1 PRO 120 HD2 0.09 -0.00 0.23 -0.04 3.68 3.95 1hi5A1 PRO 120 HD3 0.04 0.22 0.23 -0.04 3.65 4.09 1hi5A1 PRO 121 HA 0.03 0.13 0.29 -0.51 4.44 4.38 1hi5A1 PRO 121 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 1hi5A1 PRO 121 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 1hi5A1 PRO 121 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1hi5A1 PRO 121 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1hi5A1 PRO 121 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1hi5A1 PRO 121 HD3 0.01 0.28 0.16 -0.04 3.65 4.06 1hi5A1 GLN 122 H -0.06 0.03 -0.48 -0.55 8.47 7.41 1hi5A1 GLN 122 HA -0.13 0.04 0.31 -0.75 4.36 3.83 1hi5A1 GLN 122 HB2 -0.20 -0.02 0.05 -0.04 2.15 1.94 1hi5A1 GLN 122 HB3 -0.23 -0.04 -0.01 -0.04 2.02 1.71 1hi5A1 GLN 122 HG2 -1.69 0.04 -0.36 -0.04 2.40 0.34 1hi5A1 GLN 122 HG3 -0.60 0.01 -0.06 -0.04 2.39 1.70 1hi5A1 GLN 122 HE21 -0.09 -0.03 -0.02 -0.04 6.97 6.79 1hi5A1 GLN 122 HE22 -0.27 0.02 -0.03 -0.04 7.69 7.37 1hi5A1 TYR 123 H 0.05 0.33 -0.47 -0.55 8.29 7.65 1hi5A1 TYR 123 HA 0.05 0.22 0.94 -0.75 4.56 5.01 1hi5A1 TYR 123 HB2 0.15 -0.03 0.05 -0.04 3.06 3.19 1hi5A1 TYR 123 HB3 0.10 0.16 -0.05 -0.04 2.98 3.15 1hi5A1 TYR 123 HD2 0.15 0.05 -0.03 -0.04 7.15 7.28 1hi5A1 TYR 123 HE2 0.14 -0.02 -0.05 -0.04 6.85 6.88 1hi5A1 PRO 124 HA 0.07 0.04 0.41 -0.51 4.44 4.45 1hi5A1 PRO 124 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 1hi5A1 PRO 124 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1hi5A1 PRO 124 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 1hi5A1 PRO 124 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 1hi5A1 PRO 124 HD2 0.12 0.12 0.23 -0.04 3.68 4.11 1hi5A1 PRO 124 HD3 0.05 0.25 -0.02 -0.04 3.65 3.89 1hi5A1 VAL 125 H 0.08 0.16 -0.23 -0.55 8.24 7.70 1hi5A1 VAL 125 HA 0.02 0.23 0.94 -0.75 4.13 4.57 1hi5A1 VAL 125 HB -0.03 -0.00 -0.02 -0.04 2.12 2.03 1hi5A1 VAL 125 HG13 -0.08 0.02 -0.24 -0.04 0.97 0.62 1hi5A1 VAL 125 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 1hi5A1 VAL 126 H -0.02 0.66 0.24 -0.55 8.24 8.57 1hi5A1 VAL 126 HA -0.19 0.20 0.89 -0.75 4.13 4.27 1hi5A1 VAL 126 HB 0.09 0.06 0.02 -0.04 2.12 2.25 1hi5A1 VAL 126 HG13 0.19 0.00 -0.26 -0.04 0.97 0.87 1hi5A1 VAL 126 HG23 0.09 -0.04 -0.17 -0.04 0.95 0.79 1hi5A1 PRO 127 HA -0.35 0.24 0.66 -0.51 4.44 4.48 1hi5A1 PRO 127 HB2 -2.05 -0.01 -0.06 -0.04 2.28 0.11 1hi5A1 PRO 127 HB3 -0.68 0.07 -0.03 -0.04 2.02 1.33 1hi5A1 PRO 127 HG2 -0.68 -0.00 0.05 -0.04 2.03 1.36 1hi5A1 PRO 127 HG3 -0.76 0.01 -0.03 -0.04 2.03 1.21 1hi5A1 PRO 127 HD2 -0.47 0.05 0.20 -0.04 3.68 3.42 1hi5A1 PRO 127 HD3 -0.59 0.16 0.06 -0.04 3.65 3.24 1hi5A1 VAL 128 H -0.21 0.66 0.36 -0.55 8.24 8.50 1hi5A1 VAL 128 HA 0.06 0.18 0.67 -0.75 4.13 4.28 1hi5A1 VAL 128 HB -0.22 -0.06 0.01 -0.04 2.12 1.82 1hi5A1 VAL 128 HG13 0.04 -0.00 -0.30 -0.04 0.97 0.66 1hi5A1 VAL 128 HG23 -0.14 0.02 -0.28 -0.04 0.95 0.51 1hi5A1 HIS 129 H -0.05 0.27 0.23 -0.55 8.41 8.32 1hi5A1 HIS 129 HA 0.29 0.17 0.56 -0.75 4.63 4.89 1hi5A1 HIS 129 HB2 -0.02 -0.12 -0.06 -0.04 3.26 3.02 1hi5A1 HIS 129 HB3 0.03 0.05 -0.16 -0.04 3.20 3.08 1hi5A1 HIS 129 HD2 -0.23 -0.08 -0.19 -0.04 6.97 6.43 1hi5A1 HIS 129 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.60 1hi5A1 LEU 130 H 0.18 0.27 0.07 -0.55 8.37 8.35 1hi5A1 LEU 130 HA 0.12 0.11 0.80 -0.75 4.35 4.62 1hi5A1 LEU 130 HB2 -0.79 0.03 0.06 -0.04 1.64 0.90 1hi5A1 LEU 130 HB3 -0.53 0.03 0.18 -0.04 1.64 1.28 1hi5A1 LEU 130 HG -0.14 -0.04 -0.27 -0.04 1.64 1.15 1hi5A1 LEU 130 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.87 1hi5A1 LEU 130 HD23 -0.37 0.01 -0.05 -0.04 0.89 0.42 1hi5A1 ASP 131 H 0.05 0.35 0.26 -0.55 8.40 8.51 1hi5A1 ASP 131 HA 0.00 0.13 0.51 -0.75 4.63 4.51 1hi5A1 ASP 131 HB2 0.01 -0.04 -0.07 -0.04 2.71 2.57 1hi5A1 ASP 131 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 1hi5A1 ARG 132 H 0.01 0.36 0.12 -0.55 8.46 8.41 1hi5A1 ARG 132 HA -0.01 0.13 0.46 -0.75 4.34 4.16 1hi5A1 ARG 132 HB2 -0.01 0.02 -0.63 -0.04 1.90 1.25 1hi5A1 ARG 132 HB3 -0.01 -0.08 -0.21 -0.04 1.80 1.47 1hi5A1 ARG 132 HG2 0.00 -0.02 -0.19 -0.04 1.67 1.43 1hi5A1 ARG 132 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.67 1hi5A1 ARG 132 HD2 -0.01 0.14 0.03 -0.04 3.22 3.35 1hi5A1 ARG 132 HD3 -0.01 -0.13 -0.13 -0.04 3.22 2.91 1hi5A1 ILE 133 H -0.01 0.29 0.12 -0.55 8.25 8.10 1hi5A1 ILE 133 HA 0.05 0.24 0.99 -0.75 4.18 4.71 1hi5A1 ILE 133 HB 0.02 -0.00 -0.04 -0.04 1.89 1.83 1hi5A1 ILE 133 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.39 1hi5A1 ILE 133 HG13 -0.05 0.02 0.03 -0.04 1.21 1.16 1hi5A1 ILE 133 HG23 0.03 0.00 -0.14 -0.04 0.93 0.79 1hi5A1 ILE 133 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 1hi5A1 ILE 134 H 0.08 0.45 -0.02 -0.55 8.25 8.21 1hi5A1 ILE 134 HA 0.06 0.26 0.62 -0.75 4.18 4.36 1hi5A1 ILE 134 HB 0.14 -0.01 -0.02 -0.04 1.89 1.96 1hi5A1 ILE 134 HG12 -0.01 -0.01 -0.33 -0.04 1.49 1.10 1hi5A1 ILE 134 HG13 0.04 0.03 -0.21 -0.04 1.21 1.02 1hi5A1 ILE 134 HG23 0.05 0.03 -0.05 -0.04 0.93 0.91 1hi5A1 ILE 134 HD13 0.00 0.01 -0.63 -0.04 0.88 0.22