============================================================================= 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 10.963 7.523 20.590 -99.200 -91.000 TRP 8 1.040 14.216 17.796 18.383 -99.200 -91.000 TRP6 8 1.020 12.624 17.450 16.666 -99.200 -91.000 TRP 11 1.040 11.716 11.445 14.945 -99.200 -91.000 TRP6 11 1.020 10.290 9.547 15.023 -99.200 -91.000 PHE 12 1.000 20.369 11.166 12.616 -99.200 -91.000 HIS 16 0.900 16.670 9.979 8.954 -99.200 -91.000 TYR 34 0.840 7.774 4.525 18.209 -99.200 -91.000 PHE 44 1.000 15.201 3.078 8.054 -99.200 -91.000 PHE 49 1.000 23.651 8.258 18.361 -99.200 -91.000 HIS 73 0.900 28.311 19.657 11.926 -99.200 -91.000 HIS 74 0.900 29.699 16.293 2.376 -99.200 -91.000 HIS 83 0.900 14.995 7.843 -0.127 -99.200 -91.000 TYR 99 0.840 7.057 3.078 3.356 -99.200 -91.000 PHE 107 1.000 30.705 12.066 -0.417 -99.200 -91.000 TYR 108 0.840 26.322 10.551 7.059 -99.200 -91.000 TYR 124 0.840 27.742 9.053 21.754 -99.200 -91.000 HIS 130 0.900 17.100 17.887 9.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hi4A1 MET 0 HA -0.02 -0.04 0.18 -0.75 4.52 3.88 1hi4A1 MET 0 HB2 0.09 -0.04 0.05 -0.04 2.15 2.21 1hi4A1 MET 0 HB3 0.15 -0.04 0.12 -0.04 2.03 2.21 1hi4A1 MET 0 HG2 0.06 -0.01 -0.03 -0.04 2.63 2.61 1hi4A1 MET 0 HG3 -0.01 0.03 -0.09 -0.04 2.56 2.44 1hi4A1 MET 0 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.10 1hi4A1 LYS 1 H -0.36 0.23 0.13 -0.55 8.42 7.86 1hi4A1 LYS 1 HA -1.48 0.17 0.77 -0.75 4.32 3.03 1hi4A1 LYS 1 HB2 -1.52 -0.01 0.05 -0.04 1.87 0.35 1hi4A1 LYS 1 HB3 -1.61 -0.00 -0.09 -0.04 1.79 0.04 1hi4A1 LYS 1 HG2 -1.18 -0.03 -0.04 -0.04 1.46 0.17 1hi4A1 LYS 1 HG3 -0.75 0.04 -0.12 -0.04 1.46 0.58 1hi4A1 LYS 1 HD2 -0.61 0.14 -0.22 -0.04 1.69 0.96 1hi4A1 LYS 1 HD3 -0.95 -0.10 -0.18 -0.04 1.68 0.41 1hi4A1 LYS 1 HE2 -1.78 -0.27 -0.20 -0.04 2.99 0.70 1hi4A1 LYS 1 HE3 -2.42 -0.04 -0.06 -0.04 2.99 0.44 1hi4A1 PRO 2 HA -0.26 0.14 0.51 -0.51 4.44 4.33 1hi4A1 PRO 2 HB2 -0.41 -0.17 0.01 -0.04 2.28 1.68 1hi4A1 PRO 2 HB3 -0.16 0.09 0.15 -0.04 2.02 2.06 1hi4A1 PRO 2 HG2 -0.10 -0.02 0.05 -0.04 2.03 1.92 1hi4A1 PRO 2 HG3 -0.11 0.36 -0.03 -0.04 2.03 2.20 1hi4A1 PRO 2 HD2 -0.97 0.02 0.15 -0.04 3.68 2.84 1hi4A1 PRO 2 HD3 -1.56 0.19 0.11 -0.04 3.65 2.34 1hi4A1 PRO 3 HA -0.25 0.16 0.43 -0.51 4.44 4.27 1hi4A1 PRO 3 HB2 -0.15 0.01 0.01 -0.04 2.28 2.11 1hi4A1 PRO 3 HB3 -0.15 0.04 0.13 -0.04 2.02 1.99 1hi4A1 PRO 3 HG2 -0.17 -0.01 0.08 -0.04 2.03 1.89 1hi4A1 PRO 3 HG3 -0.12 0.04 0.09 -0.04 2.03 2.00 1hi4A1 PRO 3 HD2 -0.19 0.09 0.24 -0.04 3.68 3.79 1hi4A1 PRO 3 HD3 -0.17 0.19 0.23 -0.04 3.65 3.86 1hi4A1 GLN 4 H -0.44 0.09 -0.25 -0.55 8.47 7.32 1hi4A1 GLN 4 HA -0.28 0.10 0.40 -0.75 4.36 3.83 1hi4A1 GLN 4 HB2 -0.41 -0.01 0.09 -0.04 2.15 1.78 1hi4A1 GLN 4 HB3 -0.36 -0.02 0.06 -0.04 2.02 1.66 1hi4A1 GLN 4 HG2 -2.23 0.05 -0.26 -0.04 2.40 -0.08 1hi4A1 GLN 4 HG3 -0.98 -0.01 -0.07 -0.04 2.39 1.29 1hi4A1 GLN 4 HE21 -0.04 0.06 0.02 -0.04 6.97 6.97 1hi4A1 GLN 4 HE22 -0.36 -0.01 -0.02 -0.04 7.69 7.26 1hi4A1 PHE 5 H -0.39 0.35 -0.46 -0.55 8.34 7.28 1hi4A1 PHE 5 HA -0.09 0.14 1.00 -0.75 4.62 4.92 1hi4A1 PHE 5 HB2 -0.22 0.11 -0.04 -0.04 3.15 2.96 1hi4A1 PHE 5 HB3 0.02 -0.09 -0.09 -0.04 3.06 2.87 1hi4A1 PHE 5 HD2 -0.21 0.04 -0.06 -0.04 7.28 7.00 1hi4A1 PHE 5 HE2 -0.62 0.02 -0.04 -0.04 7.38 6.70 1hi4A1 PHE 5 HZ -0.55 0.01 -0.04 -0.04 7.32 6.69 1hi4A1 THR 6 H 0.13 0.05 0.15 -0.55 8.28 8.06 1hi4A1 THR 6 HA -0.09 0.21 0.57 -0.75 4.39 4.32 1hi4A1 THR 6 HB 0.11 -0.05 0.18 -0.04 4.32 4.52 1hi4A1 THR 6 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 1hi4A1 TRP 7 H 0.14 0.17 0.15 -0.55 7.97 7.89 1hi4A1 TRP 7 HA 0.25 0.17 0.41 -0.75 4.62 4.70 1hi4A1 TRP 7 HB2 0.12 -0.05 0.13 -0.04 3.23 3.38 1hi4A1 TRP 7 HB3 0.17 0.12 0.09 -0.04 3.23 3.57 1hi4A1 TRP 7 HD1 0.06 -0.04 0.06 -0.04 7.22 7.26 1hi4A1 TRP 7 HE1 0.03 -0.00 0.01 -0.04 10.20 10.20 1hi4A1 TRP 7 HE3 0.31 0.02 0.06 -0.04 7.59 7.93 1hi4A1 TRP 7 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1hi4A1 TRP 7 HZ3 0.22 0.05 -0.07 -0.04 7.13 7.29 1hi4A1 TRP 7 HH2 0.03 0.14 -0.03 -0.04 7.19 7.29 1hi4A1 ALA 8 H 0.30 0.02 -0.15 -0.55 8.40 8.03 1hi4A1 ALA 8 HA 0.31 0.43 0.51 -0.75 4.34 4.83 1hi4A1 ALA 8 HB3 0.25 -0.00 0.03 -0.04 1.41 1.64 1hi4A1 GLN 9 H 0.19 0.03 -0.27 -0.55 8.47 7.88 1hi4A1 GLN 9 HA 0.03 0.07 0.47 -0.75 4.36 4.18 1hi4A1 GLN 9 HB2 0.19 -0.10 0.18 -0.04 2.15 2.38 1hi4A1 GLN 9 HB3 0.10 0.07 0.06 -0.04 2.02 2.20 1hi4A1 GLN 9 HG2 0.04 0.05 0.06 -0.04 2.40 2.50 1hi4A1 GLN 9 HG3 0.09 -0.08 0.03 -0.04 2.39 2.38 1hi4A1 GLN 9 HE21 0.06 0.14 0.06 -0.04 6.97 7.19 1hi4A1 GLN 9 HE22 0.05 -0.03 0.07 -0.04 7.69 7.74 1hi4A1 TRP 10 H 0.32 0.48 -0.29 -0.55 7.97 7.94 1hi4A1 TRP 10 HA -0.32 0.04 0.46 -0.75 4.62 4.05 1hi4A1 TRP 10 HB2 -0.07 0.04 -0.01 -0.04 3.23 3.15 1hi4A1 TRP 10 HB3 0.12 0.13 0.09 -0.04 3.23 3.52 1hi4A1 TRP 10 HD1 0.32 0.02 -0.10 -0.04 7.22 7.42 1hi4A1 TRP 10 HE1 0.12 0.08 -0.04 -0.04 10.20 10.32 1hi4A1 TRP 10 HE3 -0.55 -0.05 0.02 -0.04 7.59 6.98 1hi4A1 TRP 10 HZ2 0.02 0.06 0.06 -0.04 7.44 7.54 1hi4A1 TRP 10 HZ3 -0.20 -0.01 0.01 -0.04 7.13 6.89 1hi4A1 TRP 10 HH2 0.09 0.08 0.08 -0.04 7.19 7.40 1hi4A1 PHE 11 H 0.42 0.56 -0.15 -0.55 8.34 8.61 1hi4A1 PHE 11 HA 0.01 0.02 0.34 -0.75 4.62 4.24 1hi4A1 PHE 11 HB2 0.22 0.06 -0.18 -0.04 3.15 3.22 1hi4A1 PHE 11 HB3 0.19 0.17 0.09 -0.04 3.06 3.47 1hi4A1 PHE 11 HD2 0.14 0.00 -0.36 -0.04 7.28 7.02 1hi4A1 PHE 11 HE2 -0.12 -0.02 -0.26 -0.04 7.38 6.94 1hi4A1 PHE 11 HZ -0.18 0.01 -0.14 -0.04 7.32 6.97 1hi4A1 GLU 12 H 0.22 0.51 -0.28 -0.55 8.60 8.51 1hi4A1 GLU 12 HA 0.07 -0.03 0.37 -0.75 4.29 3.95 1hi4A1 GLU 12 HB2 0.13 0.08 0.13 -0.04 2.09 2.38 1hi4A1 GLU 12 HB3 -0.06 0.17 0.14 -0.04 1.99 2.20 1hi4A1 GLU 12 HG2 -0.07 0.00 -0.10 -0.04 2.34 2.13 1hi4A1 GLU 12 HG3 0.07 -0.08 0.05 -0.04 2.34 2.33 1hi4A1 THR 13 H -0.26 0.40 -0.26 -0.55 8.28 7.61 1hi4A1 THR 13 HA -0.22 0.00 0.43 -0.75 4.39 3.85 1hi4A1 THR 13 HB -0.70 0.10 0.18 -0.04 4.32 3.86 1hi4A1 THR 13 HG23 -0.24 -0.02 -0.08 -0.04 1.22 0.84 1hi4A1 GLN 14 H -0.77 0.53 -0.17 -0.55 8.47 7.52 1hi4A1 GLN 14 HA -0.78 0.08 0.56 -0.75 4.36 3.45 1hi4A1 GLN 14 HB2 -1.13 0.05 0.14 -0.04 2.15 1.18 1hi4A1 GLN 14 HB3 -1.49 -0.06 -0.03 -0.04 2.02 0.40 1hi4A1 GLN 14 HG2 -1.16 -0.06 0.01 -0.04 2.40 1.15 1hi4A1 GLN 14 HG3 -2.36 0.10 0.03 -0.04 2.39 0.11 1hi4A1 GLN 14 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.06 1hi4A1 GLN 14 HE22 -0.40 0.01 -0.07 -0.04 7.69 7.18 1hi4A1 HIS 15 H -0.68 0.65 0.03 -0.55 8.41 7.87 1hi4A1 HIS 15 HA -0.56 0.31 1.16 -0.75 4.63 4.78 1hi4A1 HIS 15 HB2 -1.19 -0.01 0.01 -0.04 3.26 2.03 1hi4A1 HIS 15 HB3 -0.51 -0.09 0.19 -0.04 3.20 2.75 1hi4A1 HIS 15 HD2 -0.76 -0.01 -0.01 -0.04 6.97 6.15 1hi4A1 HIS 15 HE1 -0.23 -0.05 0.03 -0.04 7.75 7.46 1hi4A1 ILE 16 H -0.16 0.33 -0.02 -0.55 8.25 7.85 1hi4A1 ILE 16 HA -0.00 0.30 1.14 -0.75 4.18 4.86 1hi4A1 ILE 16 HB 0.05 0.02 0.16 -0.04 1.89 2.07 1hi4A1 ILE 16 HG12 -0.14 -0.03 -0.41 -0.04 1.49 0.86 1hi4A1 ILE 16 HG13 0.31 -0.10 -0.13 -0.04 1.21 1.26 1hi4A1 ILE 16 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 1hi4A1 ILE 16 HD13 0.02 0.05 -0.12 -0.04 0.88 0.79 1hi4A1 ASN 17 H -0.03 0.71 0.19 -0.55 8.53 8.85 1hi4A1 ASN 17 HA -0.03 0.12 0.73 -0.75 4.76 4.83 1hi4A1 ASN 17 HB2 -0.06 0.10 0.18 -0.04 2.88 3.06 1hi4A1 ASN 17 HB3 -0.05 -0.04 0.06 -0.04 2.79 2.72 1hi4A1 ASN 17 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.84 1hi4A1 ASN 17 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.60 1hi4A1 MET 18 H -0.12 0.36 -0.08 -0.55 8.47 8.08 1hi4A1 MET 18 HA -0.79 0.13 0.57 -0.75 4.52 3.68 1hi4A1 MET 18 HB2 -0.49 0.05 -0.08 -0.04 2.15 1.59 1hi4A1 MET 18 HB3 -0.36 -0.05 0.03 -0.04 2.03 1.61 1hi4A1 MET 18 HG2 -0.77 0.15 -0.08 -0.04 2.63 1.89 1hi4A1 MET 18 HG3 -2.79 0.03 -0.08 -0.04 2.56 -0.32 1hi4A1 MET 18 HE3 -0.24 0.04 -0.27 -0.04 2.10 1.59 1hi4A1 THR 19 H -0.22 0.33 0.15 -0.55 8.28 7.99 1hi4A1 THR 19 HA -0.11 0.05 0.21 -0.75 4.39 3.79 1hi4A1 THR 19 HB -0.07 -0.04 0.09 -0.04 4.32 4.27 1hi4A1 THR 19 HG23 -0.05 0.06 0.05 -0.04 1.22 1.24 1hi4A1 SER 20 H -0.26 0.23 -0.59 -0.55 8.46 7.30 1hi4A1 SER 20 HA -0.10 0.11 0.55 -0.75 4.49 4.29 1hi4A1 SER 20 HB2 -0.08 0.16 -0.08 -0.04 3.95 3.91 1hi4A1 SER 20 HB3 -0.13 -0.04 -0.15 -0.04 3.93 3.57 1hi4A1 GLN 21 H -0.09 0.18 0.08 -0.55 8.47 8.09 1hi4A1 GLN 21 HA -0.14 0.15 0.40 -0.75 4.36 4.01 1hi4A1 GLN 21 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.08 1hi4A1 GLN 21 HB3 -0.06 0.02 0.08 -0.04 2.02 2.01 1hi4A1 GLN 21 HG2 -0.08 0.06 -0.01 -0.04 2.40 2.32 1hi4A1 GLN 21 HG3 -0.07 -0.00 0.01 -0.04 2.39 2.29 1hi4A1 GLN 21 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.89 1hi4A1 GLN 21 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 1hi4A1 GLN 22 H -0.09 -0.00 -0.49 -0.55 8.47 7.34 1hi4A1 GLN 22 HA -0.04 0.16 0.67 -0.75 4.36 4.39 1hi4A1 GLN 22 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.12 1hi4A1 GLN 22 HB3 -0.04 -0.16 -0.05 -0.04 2.02 1.74 1hi4A1 GLN 22 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1hi4A1 GLN 22 HG3 -0.02 0.04 0.00 -0.04 2.39 2.38 1hi4A1 GLN 22 HE21 0.01 0.07 0.05 -0.04 6.97 7.05 1hi4A1 GLN 22 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1hi4A1 CYS 23 H -0.02 0.21 0.03 -0.55 8.50 8.16 1hi4A1 CYS 23 HA -0.11 0.12 0.23 -0.75 4.58 4.07 1hi4A1 CYS 23 HB2 0.04 -0.02 -0.22 -0.04 2.97 2.73 1hi4A1 CYS 23 HB3 0.00 0.02 -0.19 -0.04 2.97 2.77 1hi4A1 THR 24 H 0.03 0.11 -0.17 -0.55 8.28 7.70 1hi4A1 THR 24 HA 0.16 0.11 0.33 -0.75 4.39 4.23 1hi4A1 THR 24 HB 0.03 -0.07 0.09 -0.04 4.32 4.33 1hi4A1 THR 24 HG23 0.06 0.10 -0.08 -0.04 1.22 1.26 1hi4A1 ASN 25 H -0.04 0.05 -0.30 -0.55 8.53 7.71 1hi4A1 ASN 25 HA -0.03 0.14 0.49 -0.75 4.76 4.61 1hi4A1 ASN 25 HB2 -0.07 -0.00 0.03 -0.04 2.88 2.80 1hi4A1 ASN 25 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.71 1hi4A1 ASN 25 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1hi4A1 ASN 25 HD22 -0.04 -0.05 0.00 -0.04 7.74 7.62 1hi4A1 ALA 26 H -0.13 0.48 -0.10 -0.55 8.40 8.10 1hi4A1 ALA 26 HA -0.16 -0.04 0.38 -0.75 4.34 3.76 1hi4A1 ALA 26 HB3 -0.42 0.07 0.03 -0.04 1.41 1.05 1hi4A1 MET 27 H -0.17 0.69 -0.25 -0.55 8.47 8.20 1hi4A1 MET 27 HA -0.10 0.03 0.43 -0.75 4.52 4.13 1hi4A1 MET 27 HB2 -0.57 0.15 -0.01 -0.04 2.15 1.68 1hi4A1 MET 27 HB3 -0.54 -0.07 -0.07 -0.04 2.03 1.31 1hi4A1 MET 27 HG2 -0.56 0.08 -0.06 -0.04 2.63 2.05 1hi4A1 MET 27 HG3 -2.01 -0.02 -0.18 -0.04 2.56 0.31 1hi4A1 MET 27 HE3 -0.20 0.00 -0.11 -0.04 2.10 1.75 1hi4A1 GLN 28 H -0.05 0.38 -0.36 -0.55 8.47 7.89 1hi4A1 GLN 28 HA 0.01 0.01 0.36 -0.75 4.36 3.99 1hi4A1 GLN 28 HB2 -0.03 0.15 0.11 -0.04 2.15 2.33 1hi4A1 GLN 28 HB3 -0.02 -0.09 0.03 -0.04 2.02 1.91 1hi4A1 GLN 28 HG2 0.02 -0.01 0.07 -0.04 2.40 2.44 1hi4A1 GLN 28 HG3 0.00 0.34 0.19 -0.04 2.39 2.88 1hi4A1 GLN 28 HE21 0.00 -0.09 0.04 -0.04 6.97 6.87 1hi4A1 GLN 28 HE22 0.02 0.26 0.14 -0.04 7.69 8.06 1hi4A1 VAL 29 H -0.03 0.37 -0.35 -0.55 8.24 7.67 1hi4A1 VAL 29 HA -0.08 0.03 0.41 -0.75 4.13 3.73 1hi4A1 VAL 29 HB 0.01 0.19 0.19 -0.04 2.12 2.47 1hi4A1 VAL 29 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.97 1hi4A1 VAL 29 HG23 -0.03 -0.00 0.06 -0.04 0.95 0.94 1hi4A1 ILE 30 H 0.01 0.24 -0.08 -0.55 8.25 7.87 1hi4A1 ILE 30 HA 0.19 0.05 0.40 -0.75 4.18 4.07 1hi4A1 ILE 30 HB -0.06 0.05 0.16 -0.04 1.89 2.00 1hi4A1 ILE 30 HG12 -0.42 -0.02 -0.05 -0.04 1.49 0.95 1hi4A1 ILE 30 HG13 -0.09 0.03 0.06 -0.04 1.21 1.17 1hi4A1 ILE 30 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.77 1hi4A1 ILE 30 HD13 -0.44 0.02 0.03 -0.04 0.88 0.45 1hi4A1 ASN 31 H 0.05 0.72 -0.05 -0.55 8.53 8.70 1hi4A1 ASN 31 HA 0.13 0.19 0.46 -0.75 4.76 4.78 1hi4A1 ASN 31 HB2 0.06 0.05 0.04 -0.04 2.88 2.99 1hi4A1 ASN 31 HB3 0.09 -0.13 -0.15 -0.04 2.79 2.55 1hi4A1 ASN 31 HD21 0.36 -0.02 -0.12 -0.04 7.03 7.21 1hi4A1 ASN 31 HD22 0.17 0.06 -0.17 -0.04 7.74 7.76 1hi4A1 ASN 32 H 0.02 0.69 -0.17 -0.55 8.53 8.52 1hi4A1 ASN 32 HA 0.01 -0.05 0.44 -0.75 4.76 4.40 1hi4A1 ASN 32 HB2 -0.15 0.20 0.18 -0.04 2.88 3.07 1hi4A1 ASN 32 HB3 -0.16 -0.07 0.02 -0.04 2.79 2.54 1hi4A1 ASN 32 HD21 -0.04 -0.10 -0.02 -0.04 7.03 6.83 1hi4A1 ASN 32 HD22 -0.09 0.01 -0.09 -0.04 7.74 7.53 1hi4A1 TYR 33 H 0.22 0.33 -0.45 -0.55 8.29 7.83 1hi4A1 TYR 33 HA 0.11 0.06 0.67 -0.75 4.56 4.64 1hi4A1 TYR 33 HB2 0.41 0.17 0.23 -0.04 3.06 3.83 1hi4A1 TYR 33 HB3 0.31 -0.06 0.03 -0.04 2.98 3.22 1hi4A1 TYR 33 HD2 0.19 0.03 0.00 -0.04 7.15 7.34 1hi4A1 TYR 33 HE2 0.14 -0.04 -0.01 -0.04 6.85 6.90 1hi4A1 GLN 34 H 0.29 0.52 0.06 -0.55 8.47 8.79 1hi4A1 GLN 34 HA 0.05 0.16 0.71 -0.75 4.36 4.52 1hi4A1 GLN 34 HB2 0.12 0.01 0.06 -0.04 2.15 2.30 1hi4A1 GLN 34 HB3 0.34 0.01 0.06 -0.04 2.02 2.38 1hi4A1 GLN 34 HG2 0.20 0.09 -0.00 -0.04 2.40 2.64 1hi4A1 GLN 34 HG3 0.14 -0.06 -0.27 -0.04 2.39 2.16 1hi4A1 GLN 34 HE21 0.34 -0.06 0.00 -0.04 6.97 7.20 1hi4A1 GLN 34 HE22 0.50 0.11 0.03 -0.04 7.69 8.29 1hi4A1 ARG 35 H 0.10 0.20 -0.48 -0.55 8.46 7.73 1hi4A1 ARG 35 HA 0.05 -0.01 0.29 -0.75 4.34 3.92 1hi4A1 ARG 35 HB2 0.03 0.12 0.05 -0.04 1.90 2.06 1hi4A1 ARG 35 HB3 0.03 -0.09 0.14 -0.04 1.80 1.84 1hi4A1 ARG 35 HG2 0.04 0.07 -0.37 -0.04 1.67 1.37 1hi4A1 ARG 35 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.51 1hi4A1 ARG 35 HD2 0.05 0.11 -0.07 -0.04 3.22 3.27 1hi4A1 ARG 35 HD3 0.04 0.02 -0.01 -0.04 3.22 3.24 1hi4A1 ARG 36 H 0.09 0.44 0.00 -0.55 8.46 8.43 1hi4A1 ARG 36 HA 0.06 -0.03 0.33 -0.75 4.34 3.94 1hi4A1 ARG 36 HB2 0.06 -0.07 0.08 -0.04 1.90 1.92 1hi4A1 ARG 36 HB3 0.06 0.32 -0.36 -0.04 1.80 1.78 1hi4A1 ARG 36 HG2 0.11 -0.02 -0.33 -0.04 1.67 1.39 1hi4A1 ARG 36 HG3 0.09 -0.07 -0.72 -0.04 1.67 0.92 1hi4A1 ARG 36 HD2 0.07 -0.05 -0.13 -0.04 3.22 3.06 1hi4A1 ARG 36 HD3 0.07 0.10 -0.11 -0.04 3.22 3.24 1hi4A1 CYS 37 H 0.06 0.13 0.02 -0.55 8.50 8.17 1hi4A1 CYS 37 HA 0.15 0.11 0.71 -0.75 4.58 4.80 1hi4A1 CYS 37 HB2 0.04 -0.07 0.12 -0.04 2.97 3.02 1hi4A1 CYS 37 HB3 0.10 0.10 -0.03 -0.04 2.97 3.09 1hi4A1 LYS 38 H 0.15 0.19 0.04 -0.55 8.42 8.25 1hi4A1 LYS 38 HA 0.11 0.01 0.31 -0.75 4.32 4.00 1hi4A1 LYS 38 HB2 0.09 0.03 0.05 -0.04 1.87 2.00 1hi4A1 LYS 38 HB3 0.08 -0.01 -0.16 -0.04 1.79 1.66 1hi4A1 LYS 38 HG2 0.08 -0.07 0.04 -0.04 1.46 1.47 1hi4A1 LYS 38 HG3 0.11 0.04 0.01 -0.04 1.46 1.57 1hi4A1 LYS 38 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1hi4A1 LYS 38 HD3 -0.05 -0.04 -0.07 -0.04 1.68 1.47 1hi4A1 LYS 38 HE2 0.03 0.40 0.18 -0.04 2.99 3.55 1hi4A1 LYS 38 HE3 0.09 -0.04 0.05 -0.04 2.99 3.05 1hi4A1 ASN 39 H 0.08 0.11 0.18 -0.55 8.53 8.35 1hi4A1 ASN 39 HA 0.03 0.08 0.47 -0.75 4.76 4.59 1hi4A1 ASN 39 HB2 0.04 0.02 0.15 -0.04 2.88 3.06 1hi4A1 ASN 39 HB3 0.06 -0.01 0.15 -0.04 2.79 2.94 1hi4A1 ASN 39 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 1hi4A1 ASN 39 HD22 -0.01 0.01 0.09 -0.04 7.74 7.79 1hi4A1 GLN 40 H 0.07 0.15 0.02 -0.55 8.47 8.17 1hi4A1 GLN 40 HA -0.01 0.36 0.94 -0.75 4.36 4.90 1hi4A1 GLN 40 HB2 0.10 -0.08 0.00 -0.04 2.15 2.13 1hi4A1 GLN 40 HB3 0.15 -0.00 -0.08 -0.04 2.02 2.05 1hi4A1 GLN 40 HG2 0.14 0.07 0.07 -0.04 2.40 2.63 1hi4A1 GLN 40 HG3 0.09 0.03 -0.18 -0.04 2.39 2.29 1hi4A1 GLN 40 HE21 0.14 -0.01 -0.05 -0.04 6.97 7.00 1hi4A1 GLN 40 HE22 0.93 0.01 -0.07 -0.04 7.69 8.51 1hi4A1 ASN 41 H -0.34 0.57 0.25 -0.55 8.53 8.47 1hi4A1 ASN 41 HA -0.08 0.06 0.59 -0.75 4.76 4.57 1hi4A1 ASN 41 HB2 -0.17 0.05 -0.27 -0.04 2.88 2.46 1hi4A1 ASN 41 HB3 -0.30 -0.06 -0.05 -0.04 2.79 2.34 1hi4A1 ASN 41 HD21 -1.35 0.65 -0.00 -0.04 7.03 6.28 1hi4A1 ASN 41 HD22 -1.07 -0.18 -0.23 -0.04 7.74 6.22 1hi4A1 THR 42 H -0.02 0.19 0.14 -0.55 8.28 8.03 1hi4A1 THR 42 HA 0.03 0.22 1.11 -0.75 4.39 5.00 1hi4A1 THR 42 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 1hi4A1 THR 42 HG23 0.05 -0.00 -0.29 -0.04 1.22 0.94 1hi4A1 PHE 43 H 0.14 0.74 0.38 -0.55 8.34 9.04 1hi4A1 PHE 43 HA -0.10 0.20 0.85 -0.75 4.62 4.81 1hi4A1 PHE 43 HB2 -0.08 -0.07 0.13 -0.04 3.15 3.09 1hi4A1 PHE 43 HB3 -0.10 0.03 -0.17 -0.04 3.06 2.78 1hi4A1 PHE 43 HD2 -0.15 -0.05 -0.31 -0.04 7.28 6.72 1hi4A1 PHE 43 HE2 -0.23 0.06 -0.21 -0.04 7.38 6.96 1hi4A1 PHE 43 HZ -0.23 0.01 -0.16 -0.04 7.32 6.90 1hi4A1 LEU 44 H -0.04 0.82 0.26 -0.55 8.37 8.87 1hi4A1 LEU 44 HA -0.04 0.05 0.77 -0.75 4.35 4.39 1hi4A1 LEU 44 HB2 -0.17 0.04 0.17 -0.04 1.64 1.64 1hi4A1 LEU 44 HB3 -0.23 -0.03 -0.04 -0.04 1.64 1.31 1hi4A1 LEU 44 HG -0.23 0.09 -0.01 -0.04 1.64 1.45 1hi4A1 LEU 44 HD13 -0.75 -0.02 -0.08 -0.04 0.93 0.04 1hi4A1 LEU 44 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 1hi4A1 LEU 45 H -0.00 0.57 0.26 -0.55 8.37 8.65 1hi4A1 LEU 45 HA -0.00 0.10 0.58 -0.75 4.35 4.28 1hi4A1 LEU 45 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 1hi4A1 LEU 45 HB3 -0.01 -0.06 0.10 -0.04 1.64 1.64 1hi4A1 LEU 45 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 1hi4A1 LEU 45 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.74 1hi4A1 LEU 45 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.62 1hi4A1 THR 46 H -0.01 0.71 0.10 -0.55 8.28 8.54 1hi4A1 THR 46 HA 0.02 0.10 0.65 -0.75 4.39 4.41 1hi4A1 THR 46 HB 0.03 0.07 -0.26 -0.04 4.32 4.13 1hi4A1 THR 46 HG23 -0.07 0.02 -0.25 -0.04 1.22 0.88 1hi4A1 THR 47 H 0.04 0.10 0.16 -0.55 8.28 8.03 1hi4A1 THR 47 HA 0.07 0.29 0.85 -0.75 4.39 4.85 1hi4A1 THR 47 HB 0.09 -0.03 0.15 -0.04 4.32 4.48 1hi4A1 THR 47 HG23 0.04 0.05 0.00 -0.04 1.22 1.28 1hi4A1 PHE 48 H 0.21 0.23 0.18 -0.55 8.34 8.41 1hi4A1 PHE 48 HA 0.02 0.14 0.42 -0.75 4.62 4.44 1hi4A1 PHE 48 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 1hi4A1 PHE 48 HB3 -0.01 -0.04 0.12 -0.04 3.06 3.09 1hi4A1 PHE 48 HD2 -0.10 -0.01 -0.06 -0.04 7.28 7.07 1hi4A1 PHE 48 HE2 -0.23 0.07 -0.02 -0.04 7.38 7.16 1hi4A1 PHE 48 HZ -0.07 0.01 -0.01 -0.04 7.32 7.21 1hi4A1 ALA 49 H 0.14 0.08 -0.09 -0.55 8.40 7.99 1hi4A1 ALA 49 HA -0.10 0.13 0.39 -0.75 4.34 4.00 1hi4A1 ALA 49 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 1hi4A1 ASN 50 H 0.01 0.01 -0.40 -0.55 8.53 7.61 1hi4A1 ASN 50 HA 0.01 0.08 0.40 -0.75 4.76 4.51 1hi4A1 ASN 50 HB2 0.04 0.07 0.18 -0.04 2.88 3.13 1hi4A1 ASN 50 HB3 0.07 0.08 -0.02 -0.04 2.79 2.87 1hi4A1 ASN 50 HD21 0.04 0.06 0.05 -0.04 7.03 7.13 1hi4A1 ASN 50 HD22 0.05 0.00 0.10 -0.04 7.74 7.85 1hi4A1 VAL 51 H -0.08 0.43 -0.14 -0.55 8.24 7.90 1hi4A1 VAL 51 HA 0.09 0.05 0.40 -0.75 4.13 3.92 1hi4A1 VAL 51 HB -0.24 0.08 0.11 -0.04 2.12 2.02 1hi4A1 VAL 51 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1hi4A1 VAL 51 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.86 1hi4A1 VAL 52 H -0.42 0.55 -0.08 -0.55 8.24 7.74 1hi4A1 VAL 52 HA -0.34 0.03 0.36 -0.75 4.13 3.43 1hi4A1 VAL 52 HB -0.40 0.03 0.16 -0.04 2.12 1.87 1hi4A1 VAL 52 HG13 -0.09 0.04 -0.08 -0.04 0.97 0.80 1hi4A1 VAL 52 HG23 -1.10 0.02 0.08 -0.04 0.95 -0.09 1hi4A1 ASN 53 H -0.10 0.41 -0.32 -0.55 8.53 7.98 1hi4A1 ASN 53 HA -0.04 0.05 0.41 -0.75 4.76 4.43 1hi4A1 ASN 53 HB2 -0.01 0.11 0.16 -0.04 2.88 3.09 1hi4A1 ASN 53 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 1hi4A1 ASN 53 HD21 0.05 -0.07 -0.02 -0.04 7.03 6.94 1hi4A1 ASN 53 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1hi4A1 VAL 54 H -0.04 0.35 -0.27 -0.55 8.24 7.73 1hi4A1 VAL 54 HA -0.02 0.06 0.41 -0.75 4.13 3.82 1hi4A1 VAL 54 HB 0.06 0.11 0.11 -0.04 2.12 2.36 1hi4A1 VAL 54 HG13 -0.04 0.01 -0.35 -0.04 0.97 0.55 1hi4A1 VAL 54 HG23 -0.01 0.04 0.06 -0.04 0.95 0.99 1hi4A1 CYS 55 H -0.15 0.38 -0.48 -0.55 8.50 7.70 1hi4A1 CYS 55 HA -0.60 0.00 0.27 -0.75 4.58 3.50 1hi4A1 CYS 55 HB2 -0.21 0.48 0.05 -0.04 2.97 3.25 1hi4A1 CYS 55 HB3 -0.32 -0.10 -0.11 -0.04 2.97 2.40 1hi4A1 GLY 56 H -0.12 0.33 -0.85 -0.55 8.43 7.26 1hi4A1 GLY 56 HA2 -0.08 0.02 0.51 -0.51 4.01 3.95 1hi4A1 GLY 56 HA3 -0.05 -0.06 0.27 -0.51 4.01 3.66 1hi4A1 ASN 57 H -0.03 0.49 -0.39 -0.55 8.53 8.05 1hi4A1 ASN 57 HA 0.03 -0.01 0.51 -0.75 4.76 4.53 1hi4A1 ASN 57 HB2 0.08 0.18 0.11 -0.04 2.88 3.20 1hi4A1 ASN 57 HB3 0.05 -0.06 0.12 -0.04 2.79 2.85 1hi4A1 ASN 57 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.90 1hi4A1 ASN 57 HD22 0.01 0.50 0.12 -0.04 7.74 8.34 1hi4A1 PRO 58 HA 0.05 -0.02 0.39 -0.51 4.44 4.34 1hi4A1 PRO 58 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 1hi4A1 PRO 58 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1hi4A1 PRO 58 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1hi4A1 PRO 58 HG3 0.00 0.02 0.11 -0.04 2.03 2.13 1hi4A1 PRO 58 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 1hi4A1 PRO 58 HD3 0.02 0.11 0.24 -0.04 3.65 3.97 1hi4A1 ASN 59 H 0.01 -0.01 0.19 -0.55 8.53 8.18 1hi4A1 ASN 59 HA -0.46 0.29 0.57 -0.75 4.76 4.41 1hi4A1 ASN 59 HB2 -0.04 -0.16 0.17 -0.04 2.88 2.82 1hi4A1 ASN 59 HB3 -0.11 0.20 0.14 -0.04 2.79 2.98 1hi4A1 ASN 59 HD21 0.09 -0.09 0.06 -0.04 7.03 7.06 1hi4A1 ASN 59 HD22 -0.04 0.35 0.22 -0.04 7.74 8.23 1hi4A1 MET 60 H -0.28 0.60 0.27 -0.55 8.47 8.52 1hi4A1 MET 60 HA -0.08 0.08 0.65 -0.75 4.52 4.41 1hi4A1 MET 60 HB2 -0.06 -0.09 0.06 -0.04 2.15 2.02 1hi4A1 MET 60 HB3 -0.08 0.10 -0.28 -0.04 2.03 1.73 1hi4A1 MET 60 HG2 -0.10 0.03 -0.50 -0.04 2.63 2.02 1hi4A1 MET 60 HG3 -0.05 0.17 -0.55 -0.04 2.56 2.08 1hi4A1 MET 60 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 1hi4A1 THR 61 H -0.05 0.09 0.09 -0.55 8.28 7.86 1hi4A1 THR 61 HA -0.05 0.29 0.66 -0.75 4.39 4.53 1hi4A1 THR 61 HB -0.03 -0.07 0.03 -0.04 4.32 4.21 1hi4A1 THR 61 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.03 1hi4A1 CYS 62 H -0.03 0.58 0.25 -0.55 8.50 8.75 1hi4A1 CYS 62 HA 0.00 0.09 0.42 -0.75 4.58 4.34 1hi4A1 CYS 62 HB2 -0.01 0.18 0.24 -0.04 2.97 3.33 1hi4A1 CYS 62 HB3 0.04 -0.13 -0.03 -0.04 2.97 2.81 1hi4A1 PRO 63 HA 0.01 0.07 0.21 -0.51 4.44 4.22 1hi4A1 PRO 63 HB2 0.02 0.03 -0.08 -0.04 2.28 2.21 1hi4A1 PRO 63 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 1hi4A1 PRO 63 HG2 0.02 -0.03 -0.07 -0.04 2.03 1.91 1hi4A1 PRO 63 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 1hi4A1 PRO 63 HD2 0.03 -0.02 0.06 -0.04 3.68 3.71 1hi4A1 PRO 63 HD3 0.01 0.40 0.20 -0.04 3.65 4.22 1hi4A1 SER 64 H 0.05 0.03 -0.36 -0.55 8.46 7.64 1hi4A1 SER 64 HA 0.03 0.10 0.43 -0.75 4.49 4.29 1hi4A1 SER 64 HB2 0.08 0.04 0.07 -0.04 3.95 4.10 1hi4A1 SER 64 HB3 0.12 0.01 0.06 -0.04 3.93 4.08 1hi4A1 ASN 65 H 0.01 0.19 -0.30 -0.55 8.53 7.88 1hi4A1 ASN 65 HA -0.01 0.15 0.86 -0.75 4.76 5.01 1hi4A1 ASN 65 HB2 -0.05 0.05 -0.14 -0.04 2.88 2.70 1hi4A1 ASN 65 HB3 -0.04 -0.08 0.15 -0.04 2.79 2.77 1hi4A1 ASN 65 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 1hi4A1 ASN 65 HD22 -0.07 0.03 -0.04 -0.04 7.74 7.63 1hi4A1 LYS 66 H -0.01 0.22 0.05 -0.55 8.42 8.12 1hi4A1 LYS 66 HA -0.02 0.13 0.33 -0.75 4.32 4.01 1hi4A1 LYS 66 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 1hi4A1 LYS 66 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1hi4A1 LYS 66 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1hi4A1 LYS 66 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.41 1hi4A1 LYS 66 HD2 -0.01 -0.00 -0.26 -0.04 1.69 1.37 1hi4A1 LYS 66 HD3 -0.00 0.17 -0.16 -0.04 1.68 1.64 1hi4A1 LYS 66 HE2 -0.00 0.11 -0.04 -0.04 2.99 3.02 1hi4A1 LYS 66 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 1hi4A1 THR 67 H -0.02 0.01 -0.42 -0.55 8.28 7.30 1hi4A1 THR 67 HA -0.02 0.18 0.63 -0.75 4.39 4.42 1hi4A1 THR 67 HB -0.02 0.02 0.10 -0.04 4.32 4.38 1hi4A1 THR 67 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.13 1hi4A1 ARG 68 H -0.03 0.49 -0.25 -0.55 8.46 8.11 1hi4A1 ARG 68 HA -0.04 0.15 0.94 -0.75 4.34 4.64 1hi4A1 ARG 68 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 1hi4A1 ARG 68 HB3 -0.05 -0.10 0.05 -0.04 1.80 1.65 1hi4A1 ARG 68 HG2 -0.05 -0.11 -0.13 -0.04 1.67 1.34 1hi4A1 ARG 68 HG3 -0.08 0.01 -0.02 -0.04 1.67 1.54 1hi4A1 ARG 68 HD2 -0.05 0.01 0.02 -0.04 3.22 3.15 1hi4A1 ARG 68 HD3 -0.06 0.03 -0.15 -0.04 3.22 3.00 1hi4A1 LYS 69 H -0.04 0.18 0.16 -0.55 8.42 8.17 1hi4A1 LYS 69 HA -0.06 0.26 0.81 -0.75 4.32 4.57 1hi4A1 LYS 69 HB2 -0.04 0.02 -0.10 -0.04 1.87 1.72 1hi4A1 LYS 69 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 1hi4A1 LYS 69 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1hi4A1 LYS 69 HG3 -0.06 0.01 0.09 -0.04 1.46 1.47 1hi4A1 LYS 69 HD2 -0.07 0.04 -0.49 -0.04 1.69 1.13 1hi4A1 LYS 69 HD3 -0.05 -0.00 -0.17 -0.04 1.68 1.42 1hi4A1 LYS 69 HE2 -0.05 0.09 -0.27 -0.04 2.99 2.72 1hi4A1 LYS 69 HE3 -0.05 -0.06 -0.13 -0.04 2.99 2.70 1hi4A1 ASN 70 H -0.05 -0.00 -0.06 -0.55 8.53 7.87 1hi4A1 ASN 70 HA -0.04 0.29 0.92 -0.75 4.76 5.18 1hi4A1 ASN 70 HB2 0.05 0.32 0.35 -0.04 2.88 3.56 1hi4A1 ASN 70 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 1hi4A1 ASN 70 HD21 -0.07 -0.05 -0.07 -0.04 7.03 6.80 1hi4A1 ASN 70 HD22 -0.02 0.17 -0.03 -0.04 7.74 7.82 1hi4A1 CYS 71 H -0.15 0.28 -0.30 -0.55 8.50 7.78 1hi4A1 CYS 71 HA -0.00 0.23 0.87 -0.75 4.58 4.93 1hi4A1 CYS 71 HB2 -0.07 0.18 -0.30 -0.04 2.97 2.74 1hi4A1 CYS 71 HB3 -0.03 -0.03 -0.25 -0.04 2.97 2.62 1hi4A1 HIS 72 H 0.06 0.37 0.28 -0.55 8.41 8.58 1hi4A1 HIS 72 HA 0.00 0.23 0.75 -0.75 4.63 4.86 1hi4A1 HIS 72 HB2 -0.02 -0.17 -0.11 -0.04 3.26 2.92 1hi4A1 HIS 72 HB3 -0.02 0.19 -0.05 -0.04 3.20 3.28 1hi4A1 HIS 72 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.82 1hi4A1 HIS 72 HE1 -0.02 -0.13 -0.07 -0.04 7.75 7.49 1hi4A1 HIS 73 H 0.10 0.29 0.11 -0.55 8.41 8.36 1hi4A1 HIS 73 HA -0.09 0.13 0.81 -0.75 4.63 4.73 1hi4A1 HIS 73 HB2 -0.09 0.04 0.05 -0.04 3.26 3.21 1hi4A1 HIS 73 HB3 -0.10 0.04 0.08 -0.04 3.20 3.17 1hi4A1 HIS 73 HD2 -0.11 0.03 -0.10 -0.04 6.97 6.74 1hi4A1 HIS 73 HE1 -1.39 0.00 -0.07 -0.04 7.75 6.24 1hi4A1 SER 74 H -0.52 0.48 0.37 -0.55 8.46 8.24 1hi4A1 SER 74 HA -0.28 0.12 0.43 -0.75 4.49 4.01 1hi4A1 SER 74 HB2 -0.61 0.05 0.17 -0.04 3.95 3.51 1hi4A1 SER 74 HB3 -1.81 0.04 0.24 -0.04 3.93 2.36 1hi4A1 GLY 75 H 0.31 0.00 -0.27 -0.55 8.43 7.93 1hi4A1 GLY 75 HA2 0.10 -0.03 0.32 -0.51 4.01 3.89 1hi4A1 GLY 75 HA3 0.08 0.17 0.44 -0.51 4.01 4.19 1hi4A1 SER 76 H 0.10 0.31 -0.75 -0.55 8.46 7.58 1hi4A1 SER 76 HA 0.15 0.12 0.78 -0.75 4.49 4.79 1hi4A1 SER 76 HB2 0.04 0.04 -0.01 -0.04 3.95 3.98 1hi4A1 SER 76 HB3 0.00 0.12 -0.07 -0.04 3.93 3.94 1hi4A1 GLN 77 H -0.25 0.11 0.05 -0.55 8.47 7.84 1hi4A1 GLN 77 HA -0.48 0.08 0.24 -0.75 4.36 3.45 1hi4A1 GLN 77 HB2 -0.31 -0.02 0.00 -0.04 2.15 1.78 1hi4A1 GLN 77 HB3 -0.25 0.04 -0.29 -0.04 2.02 1.48 1hi4A1 GLN 77 HG2 -0.78 -0.20 -0.34 -0.04 2.40 1.04 1hi4A1 GLN 77 HG3 -1.66 -0.04 -0.17 -0.04 2.39 0.48 1hi4A1 GLN 77 HE21 -0.09 0.01 0.04 -0.04 6.97 6.89 1hi4A1 GLN 77 HE22 -0.20 -0.17 0.08 -0.04 7.69 7.36 1hi4A1 VAL 78 H -0.05 0.67 0.27 -0.55 8.24 8.58 1hi4A1 VAL 78 HA -0.00 0.21 0.94 -0.75 4.13 4.53 1hi4A1 VAL 78 HB 0.06 0.15 0.05 -0.04 2.12 2.34 1hi4A1 VAL 78 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 1hi4A1 VAL 78 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1hi4A1 PRO 79 HA -0.01 0.24 0.84 -0.51 4.44 5.00 1hi4A1 PRO 79 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.31 1hi4A1 PRO 79 HB3 -0.01 0.01 0.17 -0.04 2.02 2.15 1hi4A1 PRO 79 HG2 -0.00 0.05 0.15 -0.04 2.03 2.18 1hi4A1 PRO 79 HG3 -0.01 0.01 0.11 -0.04 2.03 2.10 1hi4A1 PRO 79 HD2 0.01 0.27 0.32 -0.04 3.68 4.24 1hi4A1 PRO 79 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1hi4A1 LEU 80 H 0.01 0.59 0.50 -0.55 8.37 8.92 1hi4A1 LEU 80 HA 0.02 0.05 0.72 -0.75 4.35 4.39 1hi4A1 LEU 80 HB2 0.03 0.11 0.04 -0.04 1.64 1.79 1hi4A1 LEU 80 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1hi4A1 LEU 80 HG 0.01 0.03 -0.17 -0.04 1.64 1.46 1hi4A1 LEU 80 HD13 0.04 -0.02 -0.35 -0.04 0.93 0.57 1hi4A1 LEU 80 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 1hi4A1 ILE 81 H 0.09 0.72 0.32 -0.55 8.25 8.83 1hi4A1 ILE 81 HA 0.07 0.21 0.95 -0.75 4.18 4.66 1hi4A1 ILE 81 HB 0.08 0.00 0.10 -0.04 1.89 2.03 1hi4A1 ILE 81 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 1hi4A1 ILE 81 HG13 0.02 -0.01 -0.41 -0.04 1.21 0.77 1hi4A1 ILE 81 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 1hi4A1 ILE 81 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.75 1hi4A1 HIS 82 H 0.15 0.65 0.24 -0.55 8.41 8.90 1hi4A1 HIS 82 HA 0.03 0.18 1.05 -0.75 4.63 5.14 1hi4A1 HIS 82 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 1hi4A1 HIS 82 HB3 0.03 -0.02 0.13 -0.04 3.20 3.29 1hi4A1 HIS 82 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.73 1hi4A1 HIS 82 HE1 0.00 -0.02 -0.18 -0.04 7.75 7.52 1hi4A1 CYS 83 H -0.29 0.89 0.36 -0.55 8.50 8.91 1hi4A1 CYS 83 HA 0.02 0.28 0.99 -0.75 4.58 5.11 1hi4A1 CYS 83 HB2 -0.14 0.05 0.14 -0.04 2.97 2.98 1hi4A1 CYS 83 HB3 -0.08 -0.03 -0.05 -0.04 2.97 2.76 1hi4A1 ASN 84 H 0.13 0.40 0.27 -0.55 8.53 8.78 1hi4A1 ASN 84 HA 0.06 0.30 1.05 -0.75 4.76 5.41 1hi4A1 ASN 84 HB2 0.06 -0.09 0.05 -0.04 2.88 2.86 1hi4A1 ASN 84 HB3 0.04 0.10 -0.02 -0.04 2.79 2.86 1hi4A1 ASN 84 HD21 0.30 -0.04 -0.09 -0.04 7.03 7.16 1hi4A1 ASN 84 HD22 0.11 0.07 0.02 -0.04 7.74 7.89 1hi4A1 LEU 85 H -0.03 0.72 0.30 -0.55 8.37 8.82 1hi4A1 LEU 85 HA -0.99 0.03 0.50 -0.75 4.35 3.14 1hi4A1 LEU 85 HB2 -0.24 0.21 0.15 -0.04 1.64 1.71 1hi4A1 LEU 85 HB3 -0.13 -0.05 0.19 -0.04 1.64 1.61 1hi4A1 LEU 85 HG -0.19 -0.05 -0.31 -0.04 1.64 1.05 1hi4A1 LEU 85 HD13 -0.53 0.02 -0.14 -0.04 0.93 0.24 1hi4A1 LEU 85 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.64 1hi4A1 THR 86 H -0.31 0.51 0.40 -0.55 8.28 8.33 1hi4A1 THR 86 HA -0.07 0.20 0.93 -0.75 4.39 4.69 1hi4A1 THR 86 HB -0.04 -0.02 0.00 -0.04 4.32 4.22 1hi4A1 THR 86 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 1hi4A1 THR 87 H -0.18 0.30 0.16 -0.55 8.28 8.01 1hi4A1 THR 87 HA -0.06 0.26 0.93 -0.75 4.39 4.77 1hi4A1 THR 87 HB -0.05 -0.15 0.29 -0.04 4.32 4.37 1hi4A1 THR 87 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1hi4A1 PRO 88 HA -0.05 0.05 0.63 -0.51 4.44 4.55 1hi4A1 PRO 88 HB2 -0.02 0.00 -0.05 -0.04 2.28 2.17 1hi4A1 PRO 88 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 1hi4A1 PRO 88 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 1hi4A1 PRO 88 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.01 1hi4A1 PRO 88 HD2 -0.04 0.13 0.17 -0.04 3.68 3.89 1hi4A1 PRO 88 HD3 -0.07 0.18 -0.23 -0.04 3.65 3.49 1hi4A1 SER 89 H -0.00 0.14 -0.04 -0.55 8.46 8.00 1hi4A1 SER 89 HA -0.00 0.20 0.65 -0.75 4.49 4.59 1hi4A1 SER 89 HB2 0.01 -0.03 0.01 -0.04 3.95 3.89 1hi4A1 SER 89 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 1hi4A1 PRO 90 HA 0.02 0.08 0.40 -0.51 4.44 4.42 1hi4A1 PRO 90 HB2 0.01 0.05 -0.01 -0.04 2.28 2.28 1hi4A1 PRO 90 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1hi4A1 PRO 90 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 1hi4A1 PRO 90 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 1hi4A1 PRO 90 HD2 0.00 0.14 0.05 -0.04 3.68 3.83 1hi4A1 PRO 90 HD3 -0.00 0.13 -0.20 -0.04 3.65 3.54 1hi4A1 GLN 91 H 0.01 -0.02 -0.72 -0.55 8.47 7.19 1hi4A1 GLN 91 HA 0.01 0.26 0.90 -0.75 4.36 4.77 1hi4A1 GLN 91 HB2 0.01 0.02 -0.04 -0.04 2.15 2.09 1hi4A1 GLN 91 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 1hi4A1 GLN 91 HG2 0.00 0.03 -0.06 -0.04 2.40 2.34 1hi4A1 GLN 91 HG3 0.01 0.01 -0.13 -0.04 2.39 2.23 1hi4A1 GLN 91 HE21 0.00 0.04 -0.05 -0.04 6.97 6.92 1hi4A1 GLN 91 HE22 0.00 0.04 -0.15 -0.04 7.69 7.54 1hi4A1 ASN 92 H 0.01 0.34 -0.20 -0.55 8.53 8.14 1hi4A1 ASN 92 HA 0.01 0.12 0.55 -0.75 4.76 4.69 1hi4A1 ASN 92 HB2 0.01 0.07 -0.25 -0.04 2.88 2.67 1hi4A1 ASN 92 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 1hi4A1 ASN 92 HD21 0.00 0.00 -0.03 -0.04 7.03 6.97 1hi4A1 ASN 92 HD22 0.00 0.01 -0.03 -0.04 7.74 7.69 1hi4A1 ILE 93 H 0.02 0.22 -0.03 -0.55 8.25 7.91 1hi4A1 ILE 93 HA 0.04 0.07 0.30 -0.75 4.18 3.83 1hi4A1 ILE 93 HB 0.03 -0.01 -0.02 -0.04 1.89 1.85 1hi4A1 ILE 93 HG12 0.04 -0.07 -0.15 -0.04 1.49 1.28 1hi4A1 ILE 93 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 1hi4A1 ILE 93 HG23 0.06 0.03 -0.37 -0.04 0.93 0.61 1hi4A1 ILE 93 HD13 0.04 0.08 -0.15 -0.04 0.88 0.80 1hi4A1 SER 94 H 0.02 0.10 -0.19 -0.55 8.46 7.84 1hi4A1 SER 94 HA 0.02 0.09 0.38 -0.75 4.49 4.24 1hi4A1 SER 94 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 1hi4A1 SER 94 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1hi4A1 ASN 95 H 0.02 0.41 -0.55 -0.55 8.53 7.86 1hi4A1 ASN 95 HA 0.02 0.10 0.63 -0.75 4.76 4.76 1hi4A1 ASN 95 HB2 0.01 0.27 0.11 -0.04 2.88 3.22 1hi4A1 ASN 95 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.70 1hi4A1 ASN 95 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1hi4A1 ASN 95 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 1hi4A1 CYS 96 H 0.05 0.46 -0.13 -0.55 8.50 8.33 1hi4A1 CYS 96 HA -0.01 0.32 0.58 -0.75 4.58 4.72 1hi4A1 CYS 96 HB2 0.14 0.11 0.12 -0.04 2.97 3.30 1hi4A1 CYS 96 HB3 0.05 -0.03 -0.04 -0.04 2.97 2.92 1hi4A1 ARG 97 H -0.08 0.33 0.38 -0.55 8.46 8.55 1hi4A1 ARG 97 HA 0.10 0.13 0.87 -0.75 4.34 4.69 1hi4A1 ARG 97 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.89 1hi4A1 ARG 97 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1hi4A1 ARG 97 HG2 0.03 0.04 -0.09 -0.04 1.67 1.61 1hi4A1 ARG 97 HG3 0.00 0.24 -0.06 -0.04 1.67 1.81 1hi4A1 ARG 97 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1hi4A1 ARG 97 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1hi4A1 TYR 98 H 0.17 0.15 0.19 -0.55 8.29 8.26 1hi4A1 TYR 98 HA -0.00 0.18 1.01 -0.75 4.56 4.99 1hi4A1 TYR 98 HB2 -0.00 -0.19 -0.34 -0.04 3.06 2.49 1hi4A1 TYR 98 HB3 -0.01 0.11 -0.08 -0.04 2.98 2.97 1hi4A1 TYR 98 HD2 -0.02 -0.08 -0.59 -0.04 7.15 6.42 1hi4A1 TYR 98 HE2 -0.01 0.10 -0.30 -0.04 6.85 6.60 1hi4A1 ALA 99 H 0.11 0.63 0.36 -0.55 8.40 8.96 1hi4A1 ALA 99 HA 0.05 0.11 0.82 -0.75 4.34 4.56 1hi4A1 ALA 99 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 1hi4A1 GLN 100 H 0.04 0.24 0.24 -0.55 8.47 8.44 1hi4A1 GLN 100 HA 0.05 0.29 0.98 -0.75 4.36 4.92 1hi4A1 GLN 100 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 1hi4A1 GLN 100 HB3 0.02 -0.15 0.04 -0.04 2.02 1.89 1hi4A1 GLN 100 HG2 0.02 0.03 0.23 -0.04 2.40 2.64 1hi4A1 GLN 100 HG3 0.00 0.07 0.07 -0.04 2.39 2.49 1hi4A1 GLN 100 HE21 0.01 0.01 0.09 -0.04 6.97 7.04 1hi4A1 GLN 100 HE22 0.01 0.05 0.11 -0.04 7.69 7.83 1hi4A1 THR 101 H 0.08 0.53 0.24 -0.55 8.28 8.57 1hi4A1 THR 101 HA 0.05 0.23 1.05 -0.75 4.39 4.96 1hi4A1 THR 101 HB 0.14 -0.03 0.18 -0.04 4.32 4.57 1hi4A1 THR 101 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1hi4A1 PRO 102 HA 0.03 0.28 0.85 -0.51 4.44 5.09 1hi4A1 PRO 102 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1hi4A1 PRO 102 HB3 0.01 0.00 0.13 -0.04 2.02 2.13 1hi4A1 PRO 102 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 1hi4A1 PRO 102 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1hi4A1 PRO 102 HD2 0.03 0.10 0.29 -0.04 3.68 4.05 1hi4A1 PRO 102 HD3 0.02 0.16 0.05 -0.04 3.65 3.84 1hi4A1 ALA 103 H 0.02 0.54 0.46 -0.55 8.40 8.87 1hi4A1 ALA 103 HA 0.00 0.10 0.55 -0.75 4.34 4.24 1hi4A1 ALA 103 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 1hi4A1 ASN 104 H -0.02 0.24 0.08 -0.55 8.53 8.28 1hi4A1 ASN 104 HA -0.03 0.37 0.88 -0.75 4.76 5.22 1hi4A1 ASN 104 HB2 -0.04 -0.04 0.06 -0.04 2.88 2.82 1hi4A1 ASN 104 HB3 -0.08 -0.02 -0.02 -0.04 2.79 2.63 1hi4A1 ASN 104 HD21 -0.03 0.01 -0.19 -0.04 7.03 6.78 1hi4A1 ASN 104 HD22 -0.07 -0.02 -0.37 -0.04 7.74 7.23 1hi4A1 MET 105 H -0.04 0.53 0.19 -0.55 8.47 8.61 1hi4A1 MET 105 HA -0.15 0.18 0.81 -0.75 4.52 4.61 1hi4A1 MET 105 HB2 0.02 0.12 -0.07 -0.04 2.15 2.18 1hi4A1 MET 105 HB3 0.02 -0.17 0.10 -0.04 2.03 1.94 1hi4A1 MET 105 HG2 -0.02 0.13 -0.40 -0.04 2.63 2.30 1hi4A1 MET 105 HG3 -0.01 -0.07 -0.42 -0.04 2.56 2.02 1hi4A1 MET 105 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.96 1hi4A1 PHE 106 H 0.10 0.01 0.16 -0.55 8.34 8.05 1hi4A1 PHE 106 HA -0.10 0.27 0.60 -0.75 4.62 4.64 1hi4A1 PHE 106 HB2 -0.09 -0.14 0.03 -0.04 3.15 2.91 1hi4A1 PHE 106 HB3 -0.45 0.03 0.03 -0.04 3.06 2.63 1hi4A1 PHE 106 HD2 -0.01 -0.02 -0.16 -0.04 7.28 7.05 1hi4A1 PHE 106 HE2 0.04 0.14 -0.35 -0.04 7.38 7.16 1hi4A1 PHE 106 HZ 0.03 0.05 -0.09 -0.04 7.32 7.27 1hi4A1 TYR 107 H -0.32 0.22 0.28 -0.55 8.29 7.93 1hi4A1 TYR 107 HA -0.06 0.27 0.96 -0.75 4.56 4.97 1hi4A1 TYR 107 HB2 -0.05 0.06 0.06 -0.04 3.06 3.09 1hi4A1 TYR 107 HB3 -0.04 0.04 -0.11 -0.04 2.98 2.83 1hi4A1 TYR 107 HD2 -0.02 0.02 -0.22 -0.04 7.15 6.90 1hi4A1 TYR 107 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1hi4A1 ILE 108 H 0.06 0.68 0.32 -0.55 8.25 8.75 1hi4A1 ILE 108 HA -0.04 0.45 0.97 -0.75 4.18 4.80 1hi4A1 ILE 108 HB 0.00 -0.12 0.09 -0.04 1.89 1.82 1hi4A1 ILE 108 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.32 1hi4A1 ILE 108 HG13 -0.19 -0.14 -0.49 -0.04 1.21 0.34 1hi4A1 ILE 108 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 1hi4A1 ILE 108 HD13 0.07 0.01 -0.16 -0.04 0.88 0.77 1hi4A1 VAL 109 H 0.10 0.69 0.31 -0.55 8.24 8.80 1hi4A1 VAL 109 HA 0.04 0.07 1.20 -0.75 4.13 4.69 1hi4A1 VAL 109 HB -0.10 0.05 -0.01 -0.04 2.12 2.02 1hi4A1 VAL 109 HG13 0.20 -0.02 -0.12 -0.04 0.97 0.99 1hi4A1 VAL 109 HG23 0.10 0.03 -0.08 -0.04 0.95 0.97 1hi4A1 ALA 110 H 0.08 0.52 0.35 -0.55 8.40 8.80 1hi4A1 ALA 110 HA 0.10 0.33 0.73 -0.75 4.34 4.75 1hi4A1 ALA 110 HB3 0.13 -0.03 0.00 -0.04 1.41 1.46 1hi4A1 CYS 111 H 0.15 0.77 0.36 -0.55 8.50 9.23 1hi4A1 CYS 111 HA -0.06 0.10 1.02 -0.75 4.58 4.88 1hi4A1 CYS 111 HB2 -0.11 0.10 -0.01 -0.04 2.97 2.91 1hi4A1 CYS 111 HB3 -0.13 0.01 -0.14 -0.04 2.97 2.67 1hi4A1 ASP 112 H -0.01 0.60 0.29 -0.55 8.40 8.73 1hi4A1 ASP 112 HA 0.02 0.14 0.77 -0.75 4.63 4.81 1hi4A1 ASP 112 HB2 0.02 -0.05 -0.07 -0.04 2.71 2.58 1hi4A1 ASP 112 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 1hi4A1 ASN 113 H 0.03 0.07 0.18 -0.55 8.53 8.27 1hi4A1 ASN 113 HA 0.04 0.23 0.69 -0.75 4.76 4.96 1hi4A1 ASN 113 HB2 0.04 -0.08 0.16 -0.04 2.88 2.96 1hi4A1 ASN 113 HB3 0.04 0.09 0.10 -0.04 2.79 2.98 1hi4A1 ASN 113 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1hi4A1 ASN 113 HD22 0.03 -0.03 0.06 -0.04 7.74 7.76 1hi4A1 ARG 114 H 0.07 0.62 0.28 -0.55 8.46 8.88 1hi4A1 ARG 114 HA 0.11 -0.04 0.31 -0.75 4.34 3.97 1hi4A1 ARG 114 HB2 0.12 -0.14 -0.01 -0.04 1.90 1.83 1hi4A1 ARG 114 HB3 0.12 0.25 -0.00 -0.04 1.80 2.13 1hi4A1 ARG 114 HG2 0.07 -0.00 0.01 -0.04 1.67 1.71 1hi4A1 ARG 114 HG3 0.07 -0.11 -0.61 -0.04 1.67 0.99 1hi4A1 ARG 114 HD2 0.08 0.09 -0.50 -0.04 3.22 2.85 1hi4A1 ARG 114 HD3 0.10 0.17 -0.35 -0.04 3.22 3.10 1hi4A1 ASP 115 H 0.12 0.04 0.13 -0.55 8.40 8.15 1hi4A1 ASP 115 HA 0.09 0.11 0.57 -0.75 4.63 4.65 1hi4A1 ASP 115 HB2 0.11 0.00 0.19 -0.04 2.71 2.97 1hi4A1 ASP 115 HB3 0.08 -0.11 0.24 -0.04 2.70 2.87 1hi4A1 GLN 116 H 0.06 0.19 0.20 -0.55 8.47 8.37 1hi4A1 GLN 116 HA 0.04 0.13 0.25 -0.75 4.36 4.04 1hi4A1 GLN 116 HB2 0.03 -0.08 0.11 -0.04 2.15 2.17 1hi4A1 GLN 116 HB3 0.03 0.03 0.02 -0.04 2.02 2.07 1hi4A1 GLN 116 HG2 0.04 0.00 0.14 -0.04 2.40 2.54 1hi4A1 GLN 116 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 1hi4A1 GLN 116 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 1hi4A1 GLN 116 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1hi4A1 ARG 117 H 0.03 -0.03 -0.19 -0.55 8.46 7.71 1hi4A1 ARG 117 HA 0.02 0.17 0.51 -0.75 4.34 4.29 1hi4A1 ARG 117 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 1hi4A1 ARG 117 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1hi4A1 ARG 117 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 1hi4A1 ARG 117 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1hi4A1 ARG 117 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1hi4A1 ARG 117 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1hi4A1 ARG 118 H 0.03 -0.10 -0.14 -0.55 8.46 7.71 1hi4A1 ARG 118 HA 0.02 0.29 1.00 -0.75 4.34 4.89 1hi4A1 ARG 118 HB2 0.02 -0.11 0.02 -0.04 1.90 1.79 1hi4A1 ARG 118 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1hi4A1 ARG 118 HG2 -0.01 0.08 -0.11 -0.04 1.67 1.60 1hi4A1 ARG 118 HG3 -0.00 -0.13 -0.28 -0.04 1.67 1.22 1hi4A1 ARG 118 HD2 -0.04 0.08 -0.07 -0.04 3.22 3.15 1hi4A1 ARG 118 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 1hi4A1 ASP 119 H 0.06 0.37 0.08 -0.55 8.40 8.35 1hi4A1 ASP 119 HA 0.08 0.08 0.71 -0.75 4.63 4.74 1hi4A1 ASP 119 HB2 0.09 0.13 0.15 -0.04 2.71 3.04 1hi4A1 ASP 119 HB3 0.12 0.19 -0.03 -0.04 2.70 2.94 1hi4A1 PRO 120 HA 0.04 0.17 0.44 -0.51 4.44 4.59 1hi4A1 PRO 120 HB2 0.05 -0.13 0.01 -0.04 2.28 2.16 1hi4A1 PRO 120 HB3 0.04 0.07 0.11 -0.04 2.02 2.19 1hi4A1 PRO 120 HG2 0.17 -0.02 0.09 -0.04 2.03 2.23 1hi4A1 PRO 120 HG3 0.07 0.04 0.09 -0.04 2.03 2.18 1hi4A1 PRO 120 HD2 0.10 -0.01 0.24 -0.04 3.68 3.97 1hi4A1 PRO 120 HD3 0.06 0.22 0.22 -0.04 3.65 4.11 1hi4A1 PRO 121 HA 0.04 0.13 0.28 -0.51 4.44 4.38 1hi4A1 PRO 121 HB2 0.00 0.01 -0.04 -0.04 2.28 2.22 1hi4A1 PRO 121 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1hi4A1 PRO 121 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 1hi4A1 PRO 121 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1hi4A1 PRO 121 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1hi4A1 PRO 121 HD3 0.02 0.27 0.16 -0.04 3.65 4.07 1hi4A1 GLN 122 H -0.02 0.03 -0.44 -0.55 8.47 7.49 1hi4A1 GLN 122 HA -0.12 0.04 0.33 -0.75 4.36 3.86 1hi4A1 GLN 122 HB2 -0.13 -0.02 0.04 -0.04 2.15 1.99 1hi4A1 GLN 122 HB3 -0.19 -0.02 -0.03 -0.04 2.02 1.74 1hi4A1 GLN 122 HG2 -1.01 0.05 -0.29 -0.04 2.40 1.11 1hi4A1 GLN 122 HG3 -0.31 -0.01 0.01 -0.04 2.39 2.04 1hi4A1 GLN 122 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.81 1hi4A1 GLN 122 HE22 -0.27 0.01 -0.03 -0.04 7.69 7.36 1hi4A1 TYR 123 H 0.11 0.29 -0.40 -0.55 8.29 7.74 1hi4A1 TYR 123 HA 0.05 0.24 0.99 -0.75 4.56 5.08 1hi4A1 TYR 123 HB2 0.16 -0.03 0.06 -0.04 3.06 3.21 1hi4A1 TYR 123 HB3 0.10 0.14 -0.03 -0.04 2.98 3.14 1hi4A1 TYR 123 HD2 0.14 0.04 -0.03 -0.04 7.15 7.26 1hi4A1 TYR 123 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 1hi4A1 PRO 124 HA 0.08 0.04 0.40 -0.51 4.44 4.45 1hi4A1 PRO 124 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.24 1hi4A1 PRO 124 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1hi4A1 PRO 124 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1hi4A1 PRO 124 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 1hi4A1 PRO 124 HD2 0.10 0.14 0.24 -0.04 3.68 4.11 1hi4A1 PRO 124 HD3 0.04 0.29 -0.09 -0.04 3.65 3.85 1hi4A1 VAL 125 H 0.09 0.16 -0.24 -0.55 8.24 7.70 1hi4A1 VAL 125 HA 0.02 0.21 0.88 -0.75 4.13 4.48 1hi4A1 VAL 125 HB -0.02 -0.00 -0.02 -0.04 2.12 2.04 1hi4A1 VAL 125 HG13 -0.08 0.02 -0.26 -0.04 0.97 0.60 1hi4A1 VAL 125 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 1hi4A1 VAL 126 H -0.00 0.67 0.22 -0.55 8.24 8.58 1hi4A1 VAL 126 HA -0.16 0.21 0.95 -0.75 4.13 4.38 1hi4A1 VAL 126 HB 0.11 0.05 0.02 -0.04 2.12 2.25 1hi4A1 VAL 126 HG13 0.17 0.01 -0.25 -0.04 0.97 0.85 1hi4A1 VAL 126 HG23 0.11 -0.04 -0.16 -0.04 0.95 0.82 1hi4A1 PRO 127 HA -0.31 0.19 0.59 -0.51 4.44 4.39 1hi4A1 PRO 127 HB2 -2.07 -0.01 -0.09 -0.04 2.28 0.07 1hi4A1 PRO 127 HB3 -0.65 0.07 -0.04 -0.04 2.02 1.36 1hi4A1 PRO 127 HG2 -0.52 0.00 0.04 -0.04 2.03 1.51 1hi4A1 PRO 127 HG3 -0.63 0.01 -0.04 -0.04 2.03 1.33 1hi4A1 PRO 127 HD2 -0.35 0.06 0.21 -0.04 3.68 3.55 1hi4A1 PRO 127 HD3 -0.50 0.16 0.07 -0.04 3.65 3.34 1hi4A1 VAL 128 H -0.13 0.69 0.41 -0.55 8.24 8.66 1hi4A1 VAL 128 HA 0.22 0.18 0.74 -0.75 4.13 4.51 1hi4A1 VAL 128 HB 0.09 -0.04 0.01 -0.04 2.12 2.13 1hi4A1 VAL 128 HG13 0.14 -0.00 -0.28 -0.04 0.97 0.79 1hi4A1 VAL 128 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 1hi4A1 HIS 129 H 0.02 0.27 0.24 -0.55 8.41 8.39 1hi4A1 HIS 129 HA 0.31 0.13 0.59 -0.75 4.63 4.91 1hi4A1 HIS 129 HB2 0.03 0.19 -0.09 -0.04 3.26 3.36 1hi4A1 HIS 129 HB3 -0.01 -0.09 -0.17 -0.04 3.20 2.88 1hi4A1 HIS 129 HD2 -0.00 -0.13 -0.18 -0.04 6.97 6.61 1hi4A1 HIS 129 HE1 0.03 0.05 -0.07 -0.04 7.75 7.73 1hi4A1 LEU 130 H -0.22 0.26 0.08 -0.55 8.37 7.95 1hi4A1 LEU 130 HA -0.10 0.11 0.87 -0.75 4.35 4.48 1hi4A1 LEU 130 HB2 -0.78 0.02 0.05 -0.04 1.64 0.89 1hi4A1 LEU 130 HB3 -0.85 0.02 0.18 -0.04 1.64 0.95 1hi4A1 LEU 130 HG -0.28 -0.03 -0.25 -0.04 1.64 1.04 1hi4A1 LEU 130 HD13 -0.08 0.04 -0.02 -0.04 0.93 0.83 1hi4A1 LEU 130 HD23 -0.46 0.00 -0.07 -0.04 0.89 0.33 1hi4A1 ASP 131 H -0.18 0.37 0.26 -0.55 8.40 8.30 1hi4A1 ASP 131 HA -0.19 0.10 0.47 -0.75 4.63 4.26 1hi4A1 ASP 131 HB2 0.12 -0.03 -0.06 -0.04 2.71 2.70 1hi4A1 ASP 131 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 1hi4A1 ARG 132 H -0.04 0.39 0.20 -0.55 8.46 8.46 1hi4A1 ARG 132 HA -0.03 0.18 0.51 -0.75 4.34 4.25 1hi4A1 ARG 132 HB2 0.01 -0.12 -0.33 -0.04 1.90 1.42 1hi4A1 ARG 132 HB3 0.01 -0.02 -0.26 -0.04 1.80 1.49 1hi4A1 ARG 132 HG2 0.00 0.01 0.08 -0.04 1.67 1.72 1hi4A1 ARG 132 HG3 0.02 0.16 -0.01 -0.04 1.67 1.80 1hi4A1 ARG 132 HD2 0.02 -0.08 -0.12 -0.04 3.22 3.00 1hi4A1 ARG 132 HD3 0.02 -0.02 -0.15 -0.04 3.22 3.02 1hi4A1 ILE 133 H -0.01 0.35 0.10 -0.55 8.25 8.13 1hi4A1 ILE 133 HA 0.05 0.29 0.89 -0.75 4.18 4.66 1hi4A1 ILE 133 HB -0.00 0.00 -0.04 -0.04 1.89 1.81 1hi4A1 ILE 133 HG12 -0.05 -0.01 -0.05 -0.04 1.49 1.33 1hi4A1 ILE 133 HG13 -0.05 0.01 0.16 -0.04 1.21 1.28 1hi4A1 ILE 133 HG23 0.00 0.01 -0.16 -0.04 0.93 0.73 1hi4A1 ILE 133 HD13 -0.15 0.01 -0.08 -0.04 0.88 0.61 1hi4A1 ILE 134 H 0.08 0.34 -0.08 -0.55 8.25 8.05 1hi4A1 ILE 134 HA 0.05 0.30 0.78 -0.75 4.18 4.55 1hi4A1 ILE 134 HB 0.11 0.04 0.00 -0.04 1.89 2.00 1hi4A1 ILE 134 HG12 0.24 -0.10 -0.02 -0.04 1.49 1.57 1hi4A1 ILE 134 HG13 0.17 0.04 -0.08 -0.04 1.21 1.30 1hi4A1 ILE 134 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 1hi4A1 ILE 134 HD13 -0.12 0.00 -0.36 -0.04 0.88 0.37