============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 10 0.900 -12.284 -11.732 40.381 -99.200 -91.000 TYR 13 0.840 -12.146 -2.819 38.500 -99.200 -91.000 TYR 15 0.840 -7.742 -12.396 35.366 -99.200 -91.000 PHE 17 1.000 0.822 -14.931 37.019 -99.200 -91.000 TRP 18 1.040 3.371 -11.686 29.634 -99.200 -91.000 TRP6 18 1.020 5.631 -10.979 29.793 -99.200 -91.000 HIS 31 0.900 -13.126 -5.550 47.417 -99.200 -91.000 PHE 35 1.000 -3.579 -6.513 41.577 -99.200 -91.000 TRP 39 1.040 8.136 -10.177 42.445 -99.200 -91.000 TRP6 39 1.020 6.619 -8.680 43.494 -99.200 -91.000 PHE 47 1.000 2.063 -10.637 40.131 -99.200 -91.000 PHE 53 1.000 -10.156 1.611 27.660 -99.200 -91.000 HIS 59 0.900 -5.738 11.252 26.279 -99.200 -91.000 TYR 69 0.840 -2.409 3.863 44.356 -99.200 -91.000 PHE 73 1.000 5.886 -1.676 45.653 -99.200 -91.000 TYR 80 0.840 9.841 -0.528 37.942 -99.200 -91.000 TYR 84 0.840 2.075 -2.086 31.689 -99.200 -91.000 TRP 86 1.040 0.685 -2.412 26.867 -99.200 -91.000 TRP6 86 1.020 2.597 -2.622 25.447 -99.200 -91.000 TYR 94 0.840 -0.683 4.021 29.756 -99.200 -91.000 TYR 95 0.840 6.052 0.744 32.874 -99.200 -91.000 TRP 100 1.040 11.661 3.900 43.661 -99.200 -91.000 TRP6 100 1.020 10.437 5.930 43.597 -99.200 -91.000 TRP 103 1.040 17.630 1.801 39.155 -99.200 -91.000 TRP6 103 1.020 16.270 1.532 37.228 -99.200 -91.000 TYR 121 0.840 3.473 11.451 39.734 -99.200 -91.000 TYR 124 0.840 12.483 10.022 34.087 -99.200 -91.000 PHE 140 1.000 7.356 -2.100 23.741 -99.200 -91.000 TYR 143 0.840 4.807 7.913 25.087 -99.200 -91.000 TRP 144 1.040 9.253 4.986 31.330 -99.200 -91.000 TRP6 144 1.020 9.198 3.292 33.016 -99.200 -91.000 HIS 161 0.900 0.638 11.410 35.696 -99.200 -91.000 PHE 162 1.000 -3.337 8.129 29.562 -99.200 -91.000 TRP 165 1.040 3.266 10.985 29.987 -99.200 -91.000 TRP6 165 1.020 2.130 8.913 30.284 -99.200 -91.000 TYR 176 0.840 -4.230 -4.343 24.479 -99.200 -91.000 TYR 185 0.840 14.074 -6.297 34.432 -99.200 -91.000 TYR 194 0.840 -4.836 -1.098 51.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4hA1 ILE 2 HA -0.02 0.05 0.37 -0.75 4.18 3.82 1h4hA1 ILE 2 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 1h4hA1 ILE 2 HG12 0.00 -0.01 -0.00 -0.04 1.49 1.44 1h4hA1 ILE 2 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.19 1h4hA1 ILE 2 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1h4hA1 ILE 2 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 1h4hA1 VAL 3 H -0.00 0.65 0.33 -0.55 8.24 8.67 1h4hA1 VAL 3 HA -0.14 0.12 0.91 -0.75 4.13 4.26 1h4hA1 VAL 3 HB 0.02 -0.06 0.13 -0.04 2.12 2.18 1h4hA1 VAL 3 HG13 -0.25 -0.02 -0.04 -0.04 0.97 0.61 1h4hA1 VAL 3 HG23 -0.18 0.01 -0.19 -0.04 0.95 0.55 1h4hA1 THR 4 H -0.28 0.13 0.17 -0.55 8.28 7.74 1h4hA1 THR 4 HA -0.30 0.30 1.06 -0.75 4.39 4.70 1h4hA1 THR 4 HB -0.02 0.02 0.28 -0.04 4.32 4.55 1h4hA1 THR 4 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1h4hA1 ASP 5 H -0.68 0.23 0.14 -0.55 8.40 7.54 1h4hA1 ASP 5 HA -0.14 0.13 0.57 -0.75 4.63 4.44 1h4hA1 ASP 5 HB2 -0.07 -0.05 0.16 -0.04 2.71 2.70 1h4hA1 ASP 5 HB3 -0.11 0.08 -0.17 -0.04 2.70 2.46 1h4hA1 ASN 6 H -0.02 0.10 0.12 -0.55 8.53 8.18 1h4hA1 ASN 6 HA 0.21 0.21 0.30 -0.75 4.76 4.73 1h4hA1 ASN 6 HB2 0.02 -0.03 0.15 -0.04 2.88 2.97 1h4hA1 ASN 6 HB3 0.13 0.04 0.04 -0.04 2.79 2.96 1h4hA1 ASN 6 HD21 -0.67 0.21 0.14 -0.04 7.03 6.68 1h4hA1 ASN 6 HD22 0.00 -0.02 0.06 -0.04 7.74 7.75 1h4hA1 SER 7 H 0.18 0.56 0.39 -0.55 8.46 9.05 1h4hA1 SER 7 HA 0.05 0.06 0.81 -0.75 4.49 4.65 1h4hA1 SER 7 HB2 0.03 0.13 -0.24 -0.04 3.95 3.83 1h4hA1 SER 7 HB3 0.16 -0.04 -0.06 -0.04 3.93 3.95 1h4hA1 ILE 8 H -0.03 0.26 0.18 -0.55 8.25 8.11 1h4hA1 ILE 8 HA -0.34 0.31 1.03 -0.75 4.18 4.42 1h4hA1 ILE 8 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 1h4hA1 ILE 8 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.42 1h4hA1 ILE 8 HG13 0.01 -0.07 -0.39 -0.04 1.21 0.72 1h4hA1 ILE 8 HG23 -0.14 0.01 -0.11 -0.04 0.93 0.65 1h4hA1 ILE 8 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1h4hA1 GLY 9 H -1.12 0.55 0.25 -0.55 8.43 7.57 1h4hA1 GLY 9 HA2 -0.12 0.12 0.52 -0.51 4.01 4.02 1h4hA1 GLY 9 HA3 -0.03 0.04 0.37 -0.51 4.01 3.88 1h4hA1 ASN 10 H 0.11 0.22 0.20 -0.55 8.53 8.52 1h4hA1 ASN 10 HA 0.15 0.33 1.07 -0.75 4.76 5.56 1h4hA1 ASN 10 HB2 0.00 -0.00 -0.09 -0.04 2.88 2.75 1h4hA1 ASN 10 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 1h4hA1 ASN 10 HD21 -0.03 0.24 -0.30 -0.04 7.03 6.90 1h4hA1 ASN 10 HD22 -0.04 -0.04 -0.14 -0.04 7.74 7.48 1h4hA1 HIS 11 H 0.32 0.93 0.27 -0.55 8.41 9.39 1h4hA1 HIS 11 HA 0.11 0.08 0.92 -0.75 4.63 4.99 1h4hA1 HIS 11 HB2 0.05 -0.01 -0.17 -0.04 3.26 3.09 1h4hA1 HIS 11 HB3 0.14 0.07 0.06 -0.04 3.20 3.43 1h4hA1 HIS 11 HD2 0.01 -0.01 0.00 -0.04 6.97 6.92 1h4hA1 HIS 11 HE1 0.04 0.05 -0.46 -0.04 7.75 7.33 1h4hA1 ASP 12 H -0.24 0.16 0.11 -0.55 8.40 7.88 1h4hA1 ASP 12 HA -0.10 0.02 0.35 -0.75 4.63 4.13 1h4hA1 ASP 12 HB2 -0.54 0.05 -0.04 -0.04 2.71 2.13 1h4hA1 ASP 12 HB3 -0.03 0.23 0.44 -0.04 2.70 3.30 1h4hA1 GLY 13 H 0.03 0.06 -0.32 -0.55 8.43 7.66 1h4hA1 GLY 13 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.65 1h4hA1 GLY 13 HA3 0.06 0.18 0.60 -0.51 4.01 4.33 1h4hA1 TYR 14 H 0.30 0.39 -0.61 -0.55 8.29 7.82 1h4hA1 TYR 14 HA 0.03 0.15 0.28 -0.75 4.56 4.27 1h4hA1 TYR 14 HB2 0.13 0.34 0.05 -0.04 3.06 3.54 1h4hA1 TYR 14 HB3 0.12 -0.03 -0.07 -0.04 2.98 2.96 1h4hA1 TYR 14 HD2 0.07 0.08 -0.19 -0.04 7.15 7.07 1h4hA1 TYR 14 HE2 0.07 -0.05 0.02 -0.04 6.85 6.85 1h4hA1 ASP 15 H 0.02 0.65 0.41 -0.55 8.40 8.93 1h4hA1 ASP 15 HA 0.02 0.18 0.97 -0.75 4.63 5.04 1h4hA1 ASP 15 HB2 -0.07 -0.04 0.08 -0.04 2.71 2.64 1h4hA1 ASP 15 HB3 -0.10 0.05 0.05 -0.04 2.70 2.66 1h4hA1 TYR 16 H -0.08 0.45 0.35 -0.55 8.29 8.46 1h4hA1 TYR 16 HA 0.02 0.36 1.20 -0.75 4.56 5.39 1h4hA1 TYR 16 HB2 -0.03 0.04 0.03 -0.04 3.06 3.06 1h4hA1 TYR 16 HB3 0.09 0.00 -0.06 -0.04 2.98 2.97 1h4hA1 TYR 16 HD2 0.08 0.03 -0.38 -0.04 7.15 6.84 1h4hA1 TYR 16 HE2 0.05 0.00 -0.29 -0.04 6.85 6.57 1h4hA1 GLU 17 H 0.10 0.54 0.28 -0.55 8.60 8.97 1h4hA1 GLU 17 HA -0.09 0.28 0.82 -0.75 4.29 4.54 1h4hA1 GLU 17 HB2 -0.04 0.02 -0.08 -0.04 2.09 1.95 1h4hA1 GLU 17 HB3 0.04 -0.08 -0.07 -0.04 1.99 1.84 1h4hA1 GLU 17 HG2 0.13 -0.08 -0.39 -0.04 2.34 1.96 1h4hA1 GLU 17 HG3 0.11 0.18 -0.01 -0.04 2.34 2.57 1h4hA1 PHE 18 H 0.29 0.65 0.32 -0.55 8.34 9.04 1h4hA1 PHE 18 HA -0.02 0.23 0.68 -0.75 4.62 4.75 1h4hA1 PHE 18 HB2 0.13 -0.01 0.07 -0.04 3.15 3.30 1h4hA1 PHE 18 HB3 0.09 0.04 0.13 -0.04 3.06 3.27 1h4hA1 PHE 18 HD2 0.07 -0.08 -0.44 -0.04 7.28 6.79 1h4hA1 PHE 18 HE2 0.09 -0.05 -0.33 -0.04 7.38 7.05 1h4hA1 PHE 18 HZ 0.05 0.09 -0.26 -0.04 7.32 7.16 1h4hA1 TRP 19 H -0.25 0.60 0.16 -0.55 7.97 7.92 1h4hA1 TRP 19 HA 0.05 0.10 0.85 -0.75 4.62 4.87 1h4hA1 TRP 19 HB2 -0.04 0.01 -0.23 -0.04 3.23 2.94 1h4hA1 TRP 19 HB3 -0.11 -0.04 -0.07 -0.04 3.23 2.97 1h4hA1 TRP 19 HD1 -0.01 0.00 -0.02 -0.04 7.22 7.15 1h4hA1 TRP 19 HE1 -0.01 -0.02 -0.06 -0.04 10.20 10.06 1h4hA1 TRP 19 HE3 -0.07 -0.07 -0.40 -0.04 7.59 7.01 1h4hA1 TRP 19 HZ2 0.02 -0.03 -0.11 -0.04 7.44 7.28 1h4hA1 TRP 19 HZ3 0.03 -0.03 -0.24 -0.04 7.13 6.85 1h4hA1 TRP 19 HH2 0.06 -0.02 -0.11 -0.04 7.19 7.07 1h4hA1 LYS 20 H -0.86 0.22 0.17 -0.55 8.42 7.40 1h4hA1 LYS 20 HA -0.63 0.26 0.85 -0.75 4.32 4.04 1h4hA1 LYS 20 HB2 -0.31 0.11 0.13 -0.04 1.87 1.76 1h4hA1 LYS 20 HB3 -0.43 -0.08 -0.05 -0.04 1.79 1.18 1h4hA1 LYS 20 HG2 -0.08 -0.19 -0.06 -0.04 1.46 1.09 1h4hA1 LYS 20 HG3 -0.23 0.16 -0.15 -0.04 1.46 1.20 1h4hA1 LYS 20 HD2 0.10 -0.07 -0.17 -0.04 1.69 1.51 1h4hA1 LYS 20 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 1h4hA1 LYS 20 HE2 -0.07 -0.06 -0.19 -0.04 2.99 2.63 1h4hA1 LYS 20 HE3 0.05 -0.11 -0.30 -0.04 2.99 2.58 1h4hA1 ASP 21 H -0.50 0.28 0.23 -0.55 8.40 7.87 1h4hA1 ASP 21 HA -0.48 0.13 0.88 -0.75 4.63 4.41 1h4hA1 ASP 21 HB2 -0.04 -0.09 0.25 -0.04 2.71 2.78 1h4hA1 ASP 21 HB3 -0.02 0.00 0.12 -0.04 2.70 2.76 1h4hA1 SER 22 H -0.08 0.04 0.17 -0.55 8.46 8.05 1h4hA1 SER 22 HA -0.09 0.16 0.43 -0.75 4.49 4.24 1h4hA1 SER 22 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 1h4hA1 SER 22 HB3 -0.04 -0.00 0.11 -0.04 3.93 3.96 1h4hA1 GLY 23 H -0.03 0.08 0.14 -0.55 8.43 8.07 1h4hA1 GLY 23 HA2 -0.01 -0.06 0.42 -0.51 4.01 3.85 1h4hA1 GLY 23 HA3 -0.02 0.11 0.72 -0.51 4.01 4.30 1h4hA1 GLY 24 H 0.00 -0.02 0.18 -0.55 8.43 8.04 1h4hA1 GLY 24 HA2 0.03 -0.08 0.37 -0.51 4.01 3.82 1h4hA1 GLY 24 HA3 0.04 0.22 0.18 -0.51 4.01 3.94 1h4hA1 SER 25 H 0.10 0.44 0.36 -0.55 8.46 8.81 1h4hA1 SER 25 HA 0.10 0.20 0.71 -0.75 4.49 4.75 1h4hA1 SER 25 HB2 0.11 0.04 0.08 -0.04 3.95 4.13 1h4hA1 SER 25 HB3 0.06 0.05 -0.09 -0.04 3.93 3.91 1h4hA1 GLY 26 H 0.27 0.40 0.26 -0.55 8.43 8.82 1h4hA1 GLY 26 HA2 0.38 0.21 0.72 -0.51 4.01 4.80 1h4hA1 GLY 26 HA3 0.38 -0.00 0.33 -0.51 4.01 4.20 1h4hA1 THR 27 H 0.42 0.67 0.38 -0.55 8.28 9.21 1h4hA1 THR 27 HA 0.35 0.30 1.03 -0.75 4.39 5.32 1h4hA1 THR 27 HB 0.14 -0.08 -0.01 -0.04 4.32 4.33 1h4hA1 THR 27 HG23 0.09 0.00 -0.21 -0.04 1.22 1.06 1h4hA1 MET 28 H 0.35 0.72 0.38 -0.55 8.47 9.37 1h4hA1 MET 28 HA 0.17 0.38 1.03 -0.75 4.52 5.34 1h4hA1 MET 28 HB2 0.90 -0.05 -0.01 -0.04 2.15 2.94 1h4hA1 MET 28 HB3 0.47 0.00 0.17 -0.04 2.03 2.63 1h4hA1 MET 28 HG2 0.10 -0.04 -0.27 -0.04 2.63 2.37 1h4hA1 MET 28 HG3 0.20 0.09 0.00 -0.04 2.56 2.82 1h4hA1 MET 28 HE3 -0.44 -0.00 -0.13 -0.04 2.10 1.49 1h4hA1 ILE 29 H 0.12 0.48 0.31 -0.55 8.25 8.60 1h4hA1 ILE 29 HA -0.00 0.21 0.93 -0.75 4.18 4.56 1h4hA1 ILE 29 HB 0.05 -0.12 0.10 -0.04 1.89 1.88 1h4hA1 ILE 29 HG12 0.03 0.08 -0.14 -0.04 1.49 1.42 1h4hA1 ILE 29 HG13 0.06 -0.05 -0.33 -0.04 1.21 0.85 1h4hA1 ILE 29 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 1h4hA1 ILE 29 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1h4hA1 LEU 30 H -0.16 0.23 0.04 -0.55 8.37 7.94 1h4hA1 LEU 30 HA -0.08 0.13 0.55 -0.75 4.35 4.20 1h4hA1 LEU 30 HB2 -0.80 -0.02 0.12 -0.04 1.64 0.90 1h4hA1 LEU 30 HB3 -0.84 0.11 0.02 -0.04 1.64 0.89 1h4hA1 LEU 30 HG -0.36 -0.01 -0.08 -0.04 1.64 1.15 1h4hA1 LEU 30 HD13 -0.94 -0.00 -0.11 -0.04 0.93 -0.16 1h4hA1 LEU 30 HD23 -0.27 0.00 -0.19 -0.04 0.89 0.38 1h4hA1 ASN 31 H 0.06 0.43 0.12 -0.55 8.53 8.60 1h4hA1 ASN 31 HA 0.10 0.10 0.68 -0.75 4.76 4.90 1h4hA1 ASN 31 HB2 -0.01 -0.01 -0.21 -0.04 2.88 2.62 1h4hA1 ASN 31 HB3 0.07 -0.13 0.10 -0.04 2.79 2.80 1h4hA1 ASN 31 HD21 0.04 -0.03 -0.14 -0.04 7.03 6.85 1h4hA1 ASN 31 HD22 0.03 -0.03 -0.17 -0.04 7.74 7.54 1h4hA1 HIS 32 H 0.19 0.04 0.10 -0.55 8.41 8.19 1h4hA1 HIS 32 HA 0.09 0.03 0.35 -0.75 4.63 4.35 1h4hA1 HIS 32 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 1h4hA1 HIS 32 HB3 0.05 -0.01 0.14 -0.04 3.20 3.35 1h4hA1 HIS 32 HD2 0.04 -0.01 0.07 -0.04 6.97 7.03 1h4hA1 HIS 32 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 1h4hA1 GLY 33 H 0.11 0.08 0.27 -0.55 8.43 8.34 1h4hA1 GLY 33 HA2 0.12 0.19 0.41 -0.51 4.01 4.22 1h4hA1 GLY 33 HA3 0.02 -0.06 0.54 -0.51 4.01 4.00 1h4hA1 GLY 34 H -0.46 0.11 0.28 -0.55 8.43 7.82 1h4hA1 GLY 34 HA2 -0.77 0.07 0.68 -0.51 4.01 3.49 1h4hA1 GLY 34 HA3 -0.76 0.13 0.45 -0.51 4.01 3.32 1h4hA1 THR 35 H -0.27 0.38 -0.39 -0.55 8.28 7.46 1h4hA1 THR 35 HA -0.16 0.12 0.43 -0.75 4.39 4.03 1h4hA1 THR 35 HB -0.18 0.13 0.12 -0.04 4.32 4.35 1h4hA1 THR 35 HG23 -0.41 -0.03 -0.14 -0.04 1.22 0.60 1h4hA1 PHE 36 H -0.27 0.53 0.37 -0.55 8.34 8.42 1h4hA1 PHE 36 HA -0.03 0.10 0.54 -0.75 4.62 4.48 1h4hA1 PHE 36 HB2 0.02 0.02 0.05 -0.04 3.15 3.19 1h4hA1 PHE 36 HB3 0.00 0.19 -0.07 -0.04 3.06 3.14 1h4hA1 PHE 36 HD2 0.01 0.15 -0.40 -0.04 7.28 7.00 1h4hA1 PHE 36 HE2 0.06 0.00 -0.10 -0.04 7.38 7.30 1h4hA1 PHE 36 HZ 0.07 0.02 -0.17 -0.04 7.32 7.20 1h4hA1 SER 37 H 0.18 0.47 0.39 -0.55 8.46 8.95 1h4hA1 SER 37 HA -0.01 0.14 1.17 -0.75 4.49 5.03 1h4hA1 SER 37 HB2 0.02 0.04 0.18 -0.04 3.95 4.16 1h4hA1 SER 37 HB3 0.03 -0.03 0.02 -0.04 3.93 3.90 1h4hA1 ALA 38 H 0.01 0.67 0.47 -0.55 8.40 9.01 1h4hA1 ALA 38 HA -0.30 0.35 1.15 -0.75 4.34 4.78 1h4hA1 ALA 38 HB3 -0.95 -0.02 -0.10 -0.04 1.41 0.31 1h4hA1 GLN 39 H -0.01 0.59 0.37 -0.55 8.47 8.88 1h4hA1 GLN 39 HA -0.02 0.19 0.93 -0.75 4.36 4.71 1h4hA1 GLN 39 HB2 0.00 0.01 -0.08 -0.04 2.15 2.04 1h4hA1 GLN 39 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1h4hA1 GLN 39 HG2 -0.13 0.14 0.16 -0.04 2.40 2.53 1h4hA1 GLN 39 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.26 1h4hA1 GLN 39 HE21 -0.00 -0.06 -0.24 -0.04 6.97 6.62 1h4hA1 GLN 39 HE22 -0.10 0.05 -0.07 -0.04 7.69 7.53 1h4hA1 TRP 40 H -0.29 0.69 0.38 -0.55 7.97 8.20 1h4hA1 TRP 40 HA 0.15 0.26 1.09 -0.75 4.62 5.37 1h4hA1 TRP 40 HB2 0.12 0.06 0.04 -0.04 3.23 3.41 1h4hA1 TRP 40 HB3 0.36 0.00 -0.24 -0.04 3.23 3.30 1h4hA1 TRP 40 HD1 0.04 0.20 -0.35 -0.04 7.22 7.08 1h4hA1 TRP 40 HE1 0.04 0.01 -0.59 -0.04 10.20 9.62 1h4hA1 TRP 40 HE3 0.04 -0.11 -0.52 -0.04 7.59 6.97 1h4hA1 TRP 40 HZ2 0.03 0.00 -0.30 -0.04 7.44 7.14 1h4hA1 TRP 40 HZ3 -0.01 -0.00 -0.48 -0.04 7.13 6.59 1h4hA1 TRP 40 HH2 0.07 0.04 -0.40 -0.04 7.19 6.86 1h4hA1 ASN 41 H 0.25 0.70 0.30 -0.55 8.53 9.24 1h4hA1 ASN 41 HA -0.02 0.05 1.06 -0.75 4.76 5.09 1h4hA1 ASN 41 HB2 -0.00 0.04 -0.23 -0.04 2.88 2.65 1h4hA1 ASN 41 HB3 0.05 -0.04 0.08 -0.04 2.79 2.85 1h4hA1 ASN 41 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 1h4hA1 ASN 41 HD22 -0.06 0.02 0.08 -0.04 7.74 7.74 1h4hA1 ASN 42 H 0.05 0.15 0.03 -0.55 8.53 8.21 1h4hA1 ASN 42 HA 0.04 0.04 0.21 -0.75 4.76 4.29 1h4hA1 ASN 42 HB2 0.02 0.06 -0.16 -0.04 2.88 2.75 1h4hA1 ASN 42 HB3 0.01 0.01 0.13 -0.04 2.79 2.89 1h4hA1 ASN 42 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1h4hA1 ASN 42 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1h4hA1 VAL 43 H 0.18 0.26 -0.14 -0.55 8.24 8.00 1h4hA1 VAL 43 HA 0.02 0.34 0.31 -0.75 4.13 4.04 1h4hA1 VAL 43 HB -0.02 -0.01 -0.26 -0.04 2.12 1.79 1h4hA1 VAL 43 HG13 0.19 -0.02 -0.22 -0.04 0.97 0.88 1h4hA1 VAL 43 HG23 0.09 0.03 -0.46 -0.04 0.95 0.57 1h4hA1 ASN 44 H -0.05 0.28 0.03 -0.55 8.53 8.24 1h4hA1 ASN 44 HA -0.14 0.14 0.84 -0.75 4.76 4.84 1h4hA1 ASN 44 HB2 -0.05 0.07 0.13 -0.04 2.88 2.99 1h4hA1 ASN 44 HB3 -0.03 -0.03 0.19 -0.04 2.79 2.88 1h4hA1 ASN 44 HD21 0.11 -0.00 -0.05 -0.04 7.03 7.06 1h4hA1 ASN 44 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.74 1h4hA1 ASN 45 H -0.04 0.18 0.10 -0.55 8.53 8.22 1h4hA1 ASN 45 HA 0.14 0.35 1.05 -0.75 4.76 5.55 1h4hA1 ASN 45 HB2 0.34 -0.01 -0.19 -0.04 2.88 2.98 1h4hA1 ASN 45 HB3 0.36 -0.09 0.03 -0.04 2.79 3.05 1h4hA1 ASN 45 HD21 0.22 -0.05 -0.14 -0.04 7.03 7.01 1h4hA1 ASN 45 HD22 0.18 0.16 0.10 -0.04 7.74 8.14 1h4hA1 ILE 46 H -0.09 0.63 0.27 -0.55 8.25 8.51 1h4hA1 ILE 46 HA -0.25 0.27 0.97 -0.75 4.18 4.42 1h4hA1 ILE 46 HB -0.25 -0.01 -0.18 -0.04 1.89 1.40 1h4hA1 ILE 46 HG12 -1.45 -0.02 -0.27 -0.04 1.49 -0.30 1h4hA1 ILE 46 HG13 -0.87 0.14 0.01 -0.04 1.21 0.44 1h4hA1 ILE 46 HG23 -0.43 -0.00 -0.15 -0.04 0.93 0.31 1h4hA1 ILE 46 HD13 -0.38 -0.00 -0.18 -0.04 0.88 0.27 1h4hA1 LEU 47 H -0.37 0.69 0.28 -0.55 8.37 8.43 1h4hA1 LEU 47 HA -0.23 0.29 1.09 -0.75 4.35 4.74 1h4hA1 LEU 47 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.55 1h4hA1 LEU 47 HB3 -0.16 0.02 -0.10 -0.04 1.64 1.36 1h4hA1 LEU 47 HG -0.14 0.05 -0.03 -0.04 1.64 1.47 1h4hA1 LEU 47 HD13 0.13 -0.04 -0.39 -0.04 0.93 0.59 1h4hA1 LEU 47 HD23 -0.60 -0.01 -0.18 -0.04 0.89 0.06 1h4hA1 PHE 48 H 0.08 0.66 0.30 -0.55 8.34 8.83 1h4hA1 PHE 48 HA -0.12 0.24 0.86 -0.75 4.62 4.84 1h4hA1 PHE 48 HB2 0.10 -0.08 0.06 -0.04 3.15 3.18 1h4hA1 PHE 48 HB3 -0.15 0.04 -0.02 -0.04 3.06 2.89 1h4hA1 PHE 48 HD2 -0.08 0.08 -0.13 -0.04 7.28 7.10 1h4hA1 PHE 48 HE2 -0.15 -0.04 -0.36 -0.04 7.38 6.80 1h4hA1 PHE 48 HZ 0.11 0.06 -0.18 -0.04 7.32 7.28 1h4hA1 ARG 49 H -0.14 0.45 0.27 -0.55 8.46 8.49 1h4hA1 ARG 49 HA -0.11 0.26 0.88 -0.75 4.34 4.62 1h4hA1 ARG 49 HB2 0.10 0.01 -0.33 -0.04 1.90 1.63 1h4hA1 ARG 49 HB3 0.04 -0.05 -0.45 -0.04 1.80 1.30 1h4hA1 ARG 49 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1h4hA1 ARG 49 HG3 0.07 0.01 -0.37 -0.04 1.67 1.34 1h4hA1 ARG 49 HD2 0.12 -0.01 -0.34 -0.04 3.22 2.96 1h4hA1 ARG 49 HD3 0.04 -0.01 -0.33 -0.04 3.22 2.88 1h4hA1 LYS 50 H 0.16 0.49 0.25 -0.55 8.42 8.76 1h4hA1 LYS 50 HA 0.15 0.33 0.94 -0.75 4.32 4.99 1h4hA1 LYS 50 HB2 0.33 0.09 0.08 -0.04 1.87 2.33 1h4hA1 LYS 50 HB3 0.19 -0.06 -0.03 -0.04 1.79 1.85 1h4hA1 LYS 50 HG2 0.23 -0.02 -0.14 -0.04 1.46 1.50 1h4hA1 LYS 50 HG3 0.01 -0.10 -0.29 -0.04 1.46 1.04 1h4hA1 LYS 50 HD2 0.24 0.13 -0.45 -0.04 1.69 1.57 1h4hA1 LYS 50 HD3 0.11 -0.00 -0.02 -0.04 1.68 1.72 1h4hA1 LYS 50 HE2 0.35 -0.02 0.01 -0.04 2.99 3.29 1h4hA1 LYS 50 HE3 0.11 -0.18 -0.07 -0.04 2.99 2.80 1h4hA1 GLY 51 H 0.19 0.58 0.17 -0.55 8.43 8.83 1h4hA1 GLY 51 HA2 0.33 -0.00 0.62 -0.51 4.01 4.46 1h4hA1 GLY 51 HA3 0.16 0.11 0.64 -0.51 4.01 4.40 1h4hA1 LYS 52 H 0.00 0.67 0.38 -0.55 8.42 8.92 1h4hA1 LYS 52 HA -0.22 0.07 1.03 -0.75 4.32 4.45 1h4hA1 LYS 52 HB2 -0.25 0.04 -0.04 -0.04 1.87 1.58 1h4hA1 LYS 52 HB3 -0.17 -0.06 0.10 -0.04 1.79 1.61 1h4hA1 LYS 52 HG2 -0.47 -0.04 -0.05 -0.04 1.46 0.85 1h4hA1 LYS 52 HG3 -1.54 -0.07 -0.34 -0.04 1.46 -0.53 1h4hA1 LYS 52 HD2 -0.51 0.25 0.19 -0.04 1.69 1.58 1h4hA1 LYS 52 HD3 -0.31 -0.04 0.13 -0.04 1.68 1.42 1h4hA1 LYS 52 HE2 -0.27 -0.09 -0.01 -0.04 2.99 2.58 1h4hA1 LYS 52 HE3 -0.45 0.06 0.08 -0.04 2.99 2.64 1h4hA1 LYS 53 H -0.29 0.16 0.24 -0.55 8.42 7.97 1h4hA1 LYS 53 HA -0.30 0.22 1.10 -0.75 4.32 4.58 1h4hA1 LYS 53 HB2 -0.25 -0.05 0.13 -0.04 1.87 1.65 1h4hA1 LYS 53 HB3 -0.38 0.09 0.08 -0.04 1.79 1.54 1h4hA1 LYS 53 HG2 -0.25 0.02 0.01 -0.04 1.46 1.20 1h4hA1 LYS 53 HG3 -0.17 -0.05 -0.10 -0.04 1.46 1.11 1h4hA1 LYS 53 HD2 -0.20 -0.01 -0.04 -0.04 1.69 1.40 1h4hA1 LYS 53 HD3 -0.45 0.04 -0.02 -0.04 1.68 1.21 1h4hA1 LYS 53 HE2 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1h4hA1 LYS 53 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.79 1h4hA1 PHE 54 H -0.15 0.79 0.28 -0.55 8.34 8.71 1h4hA1 PHE 54 HA -0.07 0.17 0.81 -0.75 4.62 4.78 1h4hA1 PHE 54 HB2 -0.02 0.14 -0.45 -0.04 3.15 2.78 1h4hA1 PHE 54 HB3 -0.02 -0.16 -0.09 -0.04 3.06 2.75 1h4hA1 PHE 54 HD2 0.01 -0.02 -0.36 -0.04 7.28 6.87 1h4hA1 PHE 54 HE2 0.06 -0.00 -0.17 -0.04 7.38 7.23 1h4hA1 PHE 54 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.20 1h4hA1 ASN 55 H 0.14 0.11 0.12 -0.55 8.53 8.35 1h4hA1 ASN 55 HA -0.01 0.24 0.18 -0.75 4.76 4.41 1h4hA1 ASN 55 HB2 0.00 0.05 0.10 -0.04 2.88 3.00 1h4hA1 ASN 55 HB3 0.00 0.02 0.02 -0.04 2.79 2.78 1h4hA1 ASN 55 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1h4hA1 ASN 55 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1h4hA1 GLU 56 H 0.11 0.31 -0.24 -0.55 8.60 8.24 1h4hA1 GLU 56 HA 0.08 0.14 0.10 -0.75 4.29 3.85 1h4hA1 GLU 56 HB2 0.05 0.18 0.03 -0.04 2.09 2.31 1h4hA1 GLU 56 HB3 0.06 -0.06 0.12 -0.04 1.99 2.06 1h4hA1 GLU 56 HG2 0.21 -0.01 -0.11 -0.04 2.34 2.38 1h4hA1 GLU 56 HG3 0.10 0.04 -0.20 -0.04 2.34 2.25 1h4hA1 THR 57 H 0.03 -0.08 -0.13 -0.55 8.28 7.55 1h4hA1 THR 57 HA 0.00 0.31 1.01 -0.75 4.39 4.95 1h4hA1 THR 57 HB 0.00 0.00 0.01 -0.04 4.32 4.29 1h4hA1 THR 57 HG23 0.01 0.06 -0.18 -0.04 1.22 1.07 1h4hA1 GLN 58 H -0.03 -0.01 0.08 -0.55 8.47 7.97 1h4hA1 GLN 58 HA -0.05 0.19 0.91 -0.75 4.36 4.65 1h4hA1 GLN 58 HB2 -0.12 -0.06 0.04 -0.04 2.15 1.97 1h4hA1 GLN 58 HB3 -0.09 0.05 -0.06 -0.04 2.02 1.88 1h4hA1 GLN 58 HG2 -0.02 0.11 -0.18 -0.04 2.40 2.27 1h4hA1 GLN 58 HG3 -0.01 -0.14 -0.17 -0.04 2.39 2.03 1h4hA1 GLN 58 HE21 -0.00 0.11 -0.12 -0.04 6.97 6.91 1h4hA1 GLN 58 HE22 -0.02 -0.02 -0.11 -0.04 7.69 7.50 1h4hA1 THR 59 H -0.07 0.17 0.12 -0.55 8.28 7.95 1h4hA1 THR 59 HA -0.08 0.36 0.59 -0.75 4.39 4.50 1h4hA1 THR 59 HB -0.20 -0.05 0.08 -0.04 4.32 4.11 1h4hA1 THR 59 HG23 -0.07 0.07 0.01 -0.04 1.22 1.20 1h4hA1 HIS 60 H -0.07 0.28 0.12 -0.55 8.41 8.20 1h4hA1 HIS 60 HA -0.11 0.08 0.31 -0.75 4.63 4.15 1h4hA1 HIS 60 HB2 0.16 0.01 0.01 -0.04 3.26 3.41 1h4hA1 HIS 60 HB3 -0.27 0.06 0.06 -0.04 3.20 3.01 1h4hA1 HIS 60 HD2 -0.14 0.08 -0.01 -0.04 6.97 6.86 1h4hA1 HIS 60 HE1 0.02 0.03 -0.11 -0.04 7.75 7.64 1h4hA1 GLN 61 H -0.75 0.08 -0.20 -0.55 8.47 7.06 1h4hA1 GLN 61 HA -0.15 0.07 0.42 -0.75 4.36 3.94 1h4hA1 GLN 61 HB2 -0.21 -0.06 -0.01 -0.04 2.15 1.83 1h4hA1 GLN 61 HB3 -0.14 0.06 -0.06 -0.04 2.02 1.84 1h4hA1 GLN 61 HG2 -0.16 0.06 -0.02 -0.04 2.40 2.24 1h4hA1 GLN 61 HG3 -0.34 0.00 -0.01 -0.04 2.39 1.99 1h4hA1 GLN 61 HE21 -0.10 0.05 0.00 -0.04 6.97 6.88 1h4hA1 GLN 61 HE22 -0.10 0.04 -0.02 -0.04 7.69 7.57 1h4hA1 GLN 62 H -0.14 0.01 -0.32 -0.55 8.47 7.48 1h4hA1 GLN 62 HA -0.06 0.09 0.38 -0.75 4.36 4.03 1h4hA1 GLN 62 HB2 -0.08 -0.03 0.12 -0.04 2.15 2.12 1h4hA1 GLN 62 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1h4hA1 GLN 62 HG2 -0.05 0.06 0.02 -0.04 2.40 2.39 1h4hA1 GLN 62 HG3 -0.08 -0.10 0.00 -0.04 2.39 2.17 1h4hA1 GLN 62 HE21 -0.03 0.05 0.04 -0.04 6.97 6.99 1h4hA1 GLN 62 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 1h4hA1 VAL 63 H -0.10 0.37 -0.22 -0.55 8.24 7.74 1h4hA1 VAL 63 HA -0.05 -0.01 0.24 -0.75 4.13 3.55 1h4hA1 VAL 63 HB -0.13 0.05 0.05 -0.04 2.12 2.04 1h4hA1 VAL 63 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.66 1h4hA1 VAL 63 HG23 -0.50 -0.02 -0.09 -0.04 0.95 0.30 1h4hA1 GLY 64 H -0.01 0.46 -0.25 -0.55 8.43 8.09 1h4hA1 GLY 64 HA2 0.01 0.05 0.22 -0.51 4.01 3.77 1h4hA1 GLY 64 HA3 0.02 0.17 0.81 -0.51 4.01 4.50 1h4hA1 ASN 65 H 0.02 0.12 0.15 -0.55 8.53 8.26 1h4hA1 ASN 65 HA 0.01 0.02 0.50 -0.75 4.76 4.54 1h4hA1 ASN 65 HB2 0.00 0.08 0.15 -0.04 2.88 3.07 1h4hA1 ASN 65 HB3 0.01 -0.12 0.18 -0.04 2.79 2.82 1h4hA1 ASN 65 HD21 -0.02 0.00 -0.16 -0.04 7.03 6.81 1h4hA1 ASN 65 HD22 -0.00 -0.08 -0.17 -0.04 7.74 7.45 1h4hA1 MET 66 H -0.03 0.04 0.27 -0.55 8.47 8.20 1h4hA1 MET 66 HA 0.04 0.41 1.04 -0.75 4.52 5.25 1h4hA1 MET 66 HB2 -0.07 -0.14 0.09 -0.04 2.15 1.99 1h4hA1 MET 66 HB3 0.03 -0.00 -0.04 -0.04 2.03 1.98 1h4hA1 MET 66 HG2 0.13 0.06 -0.05 -0.04 2.63 2.74 1h4hA1 MET 66 HG3 0.08 0.22 -0.25 -0.04 2.56 2.57 1h4hA1 MET 66 HE3 0.16 0.01 -0.04 -0.04 2.10 2.19 1h4hA1 SER 67 H 0.03 0.67 0.30 -0.55 8.46 8.91 1h4hA1 SER 67 HA -0.02 0.08 1.06 -0.75 4.49 4.85 1h4hA1 SER 67 HB2 -0.01 -0.04 -0.23 -0.04 3.95 3.63 1h4hA1 SER 67 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 1h4hA1 ILE 68 H 0.04 0.48 0.31 -0.55 8.25 8.53 1h4hA1 ILE 68 HA 0.10 0.43 1.25 -0.75 4.18 5.21 1h4hA1 ILE 68 HB 0.08 -0.05 0.16 -0.04 1.89 2.04 1h4hA1 ILE 68 HG12 0.11 0.07 -0.09 -0.04 1.49 1.54 1h4hA1 ILE 68 HG13 0.06 -0.12 -0.30 -0.04 1.21 0.81 1h4hA1 ILE 68 HG23 0.14 0.00 -0.25 -0.04 0.93 0.78 1h4hA1 ILE 68 HD13 0.10 0.01 -0.11 -0.04 0.88 0.84 1h4hA1 ASN 69 H 0.10 0.64 0.32 -0.55 8.53 9.04 1h4hA1 ASN 69 HA 0.07 0.20 0.97 -0.75 4.76 5.24 1h4hA1 ASN 69 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 1h4hA1 ASN 69 HB3 0.05 -0.07 0.15 -0.04 2.79 2.87 1h4hA1 ASN 69 HD21 0.02 0.00 -0.04 -0.04 7.03 6.96 1h4hA1 ASN 69 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1h4hA1 TYR 70 H -0.15 0.68 0.34 -0.55 8.29 8.61 1h4hA1 TYR 70 HA -0.08 0.17 0.62 -0.75 4.56 4.51 1h4hA1 TYR 70 HB2 -0.10 0.11 0.12 -0.04 3.06 3.16 1h4hA1 TYR 70 HB3 -0.02 -0.09 -0.36 -0.04 2.98 2.47 1h4hA1 TYR 70 HD2 -0.06 0.01 -0.24 -0.04 7.15 6.81 1h4hA1 TYR 70 HE2 -0.01 0.01 -0.42 -0.04 6.85 6.39 1h4hA1 GLY 71 H -0.18 0.63 0.30 -0.55 8.43 8.63 1h4hA1 GLY 71 HA2 -0.41 0.14 0.91 -0.51 4.01 4.14 1h4hA1 GLY 71 HA3 -0.62 -0.02 0.31 -0.51 4.01 3.17 1h4hA1 ALA 72 H -0.11 0.73 0.41 -0.55 8.40 8.87 1h4hA1 ALA 72 HA -0.25 0.13 1.17 -0.75 4.34 4.64 1h4hA1 ALA 72 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.37 1h4hA1 ASN 73 H 0.20 0.77 0.35 -0.55 8.53 9.31 1h4hA1 ASN 73 HA 0.20 0.17 0.94 -0.75 4.76 5.32 1h4hA1 ASN 73 HB2 0.19 0.02 0.14 -0.04 2.88 3.18 1h4hA1 ASN 73 HB3 0.14 -0.09 0.33 -0.04 2.79 3.13 1h4hA1 ASN 73 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 1h4hA1 ASN 73 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1h4hA1 PHE 74 H 0.26 0.26 0.05 -0.55 8.34 8.35 1h4hA1 PHE 74 HA 0.10 0.06 0.71 -0.75 4.62 4.73 1h4hA1 PHE 74 HB2 0.10 -0.04 -0.10 -0.04 3.15 3.07 1h4hA1 PHE 74 HB3 0.07 0.03 0.15 -0.04 3.06 3.27 1h4hA1 PHE 74 HD2 0.12 -0.00 -0.06 -0.04 7.28 7.29 1h4hA1 PHE 74 HE2 0.18 0.05 -0.31 -0.04 7.38 7.27 1h4hA1 PHE 74 HZ 0.25 -0.02 -0.59 -0.04 7.32 6.92 1h4hA1 GLN 75 H -0.08 0.70 0.25 -0.55 8.47 8.79 1h4hA1 GLN 75 HA -0.21 0.21 0.91 -0.75 4.36 4.52 1h4hA1 GLN 75 HB2 -0.10 -0.03 0.07 -0.04 2.15 2.05 1h4hA1 GLN 75 HB3 -0.13 -0.02 0.14 -0.04 2.02 1.97 1h4hA1 GLN 75 HG2 -0.05 0.08 -0.07 -0.04 2.40 2.32 1h4hA1 GLN 75 HG3 -0.01 -0.09 -0.63 -0.04 2.39 1.63 1h4hA1 GLN 75 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1h4hA1 GLN 75 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.49 1h4hA1 PRO 76 HA -0.18 0.00 0.71 -0.51 4.44 4.46 1h4hA1 PRO 76 HB2 0.04 0.09 -0.02 -0.04 2.28 2.34 1h4hA1 PRO 76 HB3 -0.06 -0.02 -0.05 -0.04 2.02 1.85 1h4hA1 PRO 76 HG2 -0.20 0.04 0.04 -0.04 2.03 1.87 1h4hA1 PRO 76 HG3 -0.39 0.06 -0.18 -0.04 2.03 1.48 1h4hA1 PRO 76 HD2 -0.58 0.28 -0.12 -0.04 3.68 3.21 1h4hA1 PRO 76 HD3 -2.03 0.02 -0.23 -0.04 3.65 1.36 1h4hA1 ASN 77 H -0.15 0.60 0.37 -0.55 8.53 8.81 1h4hA1 ASN 77 HA -0.08 0.19 0.86 -0.75 4.76 4.99 1h4hA1 ASN 77 HB2 -0.22 0.11 -0.13 -0.04 2.88 2.59 1h4hA1 ASN 77 HB3 -0.09 -0.12 0.14 -0.04 2.79 2.68 1h4hA1 ASN 77 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 1h4hA1 ASN 77 HD22 -0.06 -0.02 0.12 -0.04 7.74 7.74 1h4hA1 GLY 78 H 0.07 0.23 -0.08 -0.55 8.43 8.10 1h4hA1 GLY 78 HA2 0.09 0.06 0.29 -0.51 4.01 3.94 1h4hA1 GLY 78 HA3 0.09 0.08 0.58 -0.51 4.01 4.25 1h4hA1 ASN 79 H 0.14 0.30 0.17 -0.55 8.53 8.59 1h4hA1 ASN 79 HA 0.26 -0.12 0.58 -0.75 4.76 4.74 1h4hA1 ASN 79 HB2 0.14 0.27 0.24 -0.04 2.88 3.49 1h4hA1 ASN 79 HB3 0.15 -0.02 -0.12 -0.04 2.79 2.76 1h4hA1 ASN 79 HD21 0.18 0.05 -0.04 -0.04 7.03 7.17 1h4hA1 ASN 79 HD22 0.25 -0.18 -0.01 -0.04 7.74 7.76 1h4hA1 ALA 80 H 0.21 0.17 0.35 -0.55 8.40 8.59 1h4hA1 ALA 80 HA -0.17 0.17 0.71 -0.75 4.34 4.29 1h4hA1 ALA 80 HB3 0.37 0.02 -0.16 -0.04 1.41 1.61 1h4hA1 TYR 81 H 0.06 0.58 0.33 -0.55 8.29 8.71 1h4hA1 TYR 81 HA 0.39 0.30 1.18 -0.75 4.56 5.67 1h4hA1 TYR 81 HB2 0.24 -0.06 -0.02 -0.04 3.06 3.17 1h4hA1 TYR 81 HB3 0.27 0.05 0.02 -0.04 2.98 3.28 1h4hA1 TYR 81 HD2 0.30 0.07 -0.03 -0.04 7.15 7.45 1h4hA1 TYR 81 HE2 0.24 0.07 -0.10 -0.04 6.85 7.01 1h4hA1 LEU 82 H -0.00 0.60 0.20 -0.55 8.37 8.62 1h4hA1 LEU 82 HA -0.12 0.26 0.93 -0.75 4.35 4.66 1h4hA1 LEU 82 HB2 -1.60 -0.00 0.03 -0.04 1.64 0.03 1h4hA1 LEU 82 HB3 -0.50 -0.09 0.26 -0.04 1.64 1.27 1h4hA1 LEU 82 HG -0.25 -0.01 -0.13 -0.04 1.64 1.21 1h4hA1 LEU 82 HD13 -0.13 0.03 -0.01 -0.04 0.93 0.77 1h4hA1 LEU 82 HD23 -0.10 0.02 0.02 -0.04 0.89 0.79 1h4hA1 CYS 83 H 0.00 0.67 0.29 -0.55 8.50 8.92 1h4hA1 CYS 83 HA 0.00 0.12 1.02 -0.75 4.58 4.96 1h4hA1 CYS 83 HB2 0.17 0.01 -0.08 -0.04 2.97 3.03 1h4hA1 CYS 83 HB3 0.22 -0.04 -0.35 -0.04 2.97 2.76 1h4hA1 VAL 84 H 0.05 0.47 0.35 -0.55 8.24 8.56 1h4hA1 VAL 84 HA 0.05 0.20 0.87 -0.75 4.13 4.50 1h4hA1 VAL 84 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1h4hA1 VAL 84 HG13 0.17 -0.03 -0.17 -0.04 0.97 0.91 1h4hA1 VAL 84 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1h4hA1 TYR 85 H 0.12 0.72 0.28 -0.55 8.29 8.86 1h4hA1 TYR 85 HA -0.46 0.35 0.76 -0.75 4.56 4.46 1h4hA1 TYR 85 HB2 -0.44 0.00 -0.09 -0.04 3.06 2.50 1h4hA1 TYR 85 HB3 -0.17 0.00 -0.09 -0.04 2.98 2.67 1h4hA1 TYR 85 HD2 -0.93 0.01 -0.20 -0.04 7.15 5.99 1h4hA1 TYR 85 HE2 -0.26 -0.02 -0.18 -0.04 6.85 6.35 1h4hA1 GLY 86 H -1.85 0.43 0.31 -0.55 8.43 6.78 1h4hA1 GLY 86 HA2 -0.47 0.03 0.13 -0.51 4.01 3.19 1h4hA1 GLY 86 HA3 -0.53 0.24 0.48 -0.51 4.01 3.68 1h4hA1 TRP 87 H 0.11 0.27 0.33 -0.55 7.97 8.13 1h4hA1 TRP 87 HA -0.36 0.42 1.11 -0.75 4.62 5.03 1h4hA1 TRP 87 HB2 -0.06 -0.12 0.03 -0.04 3.23 3.04 1h4hA1 TRP 87 HB3 -0.33 0.10 -0.02 -0.04 3.23 2.94 1h4hA1 TRP 87 HD1 -0.41 -0.08 -0.34 -0.04 7.22 6.34 1h4hA1 TRP 87 HE1 -0.22 0.02 -0.18 -0.04 10.20 9.78 1h4hA1 TRP 87 HE3 -0.46 0.11 -0.09 -0.04 7.59 7.11 1h4hA1 TRP 87 HZ2 -0.35 0.06 -0.10 -0.04 7.44 7.01 1h4hA1 TRP 87 HZ3 -0.99 0.04 -0.20 -0.04 7.13 5.95 1h4hA1 TRP 87 HH2 -1.44 0.14 -0.05 -0.04 7.19 5.79 1h4hA1 THR 88 H 0.03 0.56 0.37 -0.55 8.28 8.69 1h4hA1 THR 88 HA 0.13 0.13 0.87 -0.75 4.39 4.77 1h4hA1 THR 88 HB 0.02 0.04 -0.30 -0.04 4.32 4.03 1h4hA1 THR 88 HG23 -0.03 -0.03 -0.25 -0.04 1.22 0.87 1h4hA1 VAL 89 H 0.05 0.62 0.19 -0.55 8.24 8.55 1h4hA1 VAL 89 HA 0.01 0.09 0.83 -0.75 4.13 4.31 1h4hA1 VAL 89 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 1h4hA1 VAL 89 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1h4hA1 VAL 89 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1h4hA1 ASP 90 H 0.00 0.05 -0.26 -0.55 8.40 7.65 1h4hA1 ASP 90 HA 0.01 -0.02 0.31 -0.75 4.63 4.18 1h4hA1 ASP 90 HB2 0.01 0.10 -0.03 -0.04 2.71 2.75 1h4hA1 ASP 90 HB3 0.01 0.03 0.10 -0.04 2.70 2.79 1h4hA1 PRO 91 HA 0.01 -0.03 0.33 -0.51 4.44 4.24 1h4hA1 PRO 91 HB2 0.02 0.11 -0.10 -0.04 2.28 2.27 1h4hA1 PRO 91 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 1h4hA1 PRO 91 HG2 0.03 0.02 -0.19 -0.04 2.03 1.84 1h4hA1 PRO 91 HG3 0.05 0.08 -0.15 -0.04 2.03 1.98 1h4hA1 PRO 91 HD2 0.03 0.07 -0.16 -0.04 3.68 3.58 1h4hA1 PRO 91 HD3 0.03 0.13 0.01 -0.04 3.65 3.77 1h4hA1 LEU 92 H 0.02 0.17 0.15 -0.55 8.37 8.16 1h4hA1 LEU 92 HA 0.03 0.34 0.83 -0.75 4.35 4.80 1h4hA1 LEU 92 HB2 0.00 -0.07 0.18 -0.04 1.64 1.71 1h4hA1 LEU 92 HB3 0.07 0.05 0.26 -0.04 1.64 1.98 1h4hA1 LEU 92 HG 0.11 0.03 -0.28 -0.04 1.64 1.46 1h4hA1 LEU 92 HD13 -0.13 0.03 0.01 -0.04 0.93 0.79 1h4hA1 LEU 92 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.73 1h4hA1 VAL 93 H 0.00 0.55 0.34 -0.55 8.24 8.58 1h4hA1 VAL 93 HA -0.21 0.30 0.98 -0.75 4.13 4.45 1h4hA1 VAL 93 HB -0.22 -0.14 0.00 -0.04 2.12 1.73 1h4hA1 VAL 93 HG13 -0.91 -0.01 -0.34 -0.04 0.97 -0.32 1h4hA1 VAL 93 HG23 -0.27 0.02 -0.33 -0.04 0.95 0.33 1h4hA1 ALA 94 H -0.51 0.57 0.37 -0.55 8.40 8.29 1h4hA1 ALA 94 HA -1.99 0.25 1.16 -0.75 4.34 3.01 1h4hA1 ALA 94 HB3 -1.61 -0.01 0.06 -0.04 1.41 -0.19 1h4hA1 TYR 95 H -1.43 0.47 0.32 -0.55 8.29 7.10 1h4hA1 TYR 95 HA -0.64 0.24 1.01 -0.75 4.56 4.43 1h4hA1 TYR 95 HB2 -0.23 0.02 -0.06 -0.04 3.06 2.74 1h4hA1 TYR 95 HB3 -0.37 0.01 -0.27 -0.04 2.98 2.31 1h4hA1 TYR 95 HD2 0.01 0.05 -0.48 -0.04 7.15 6.69 1h4hA1 TYR 95 HE2 0.05 0.00 -0.33 -0.04 6.85 6.53 1h4hA1 TYR 96 H -0.12 0.53 0.28 -0.55 8.29 8.42 1h4hA1 TYR 96 HA -0.05 0.30 1.11 -0.75 4.56 5.17 1h4hA1 TYR 96 HB2 -0.96 -0.01 0.06 -0.04 3.06 2.10 1h4hA1 TYR 96 HB3 -0.24 -0.01 -0.16 -0.04 2.98 2.52 1h4hA1 TYR 96 HD2 -0.75 0.00 -0.25 -0.04 7.15 6.11 1h4hA1 TYR 96 HE2 -0.13 -0.01 -0.19 -0.04 6.85 6.48 1h4hA1 ILE 97 H 0.16 0.69 0.27 -0.55 8.25 8.83 1h4hA1 ILE 97 HA 0.11 0.18 0.89 -0.75 4.18 4.61 1h4hA1 ILE 97 HB -0.03 -0.10 0.24 -0.04 1.89 1.96 1h4hA1 ILE 97 HG12 -0.45 0.04 -0.09 -0.04 1.49 0.95 1h4hA1 ILE 97 HG13 0.33 -0.02 -0.45 -0.04 1.21 1.03 1h4hA1 ILE 97 HG23 -0.58 -0.01 -0.10 -0.04 0.93 0.21 1h4hA1 ILE 97 HD13 -0.39 -0.02 -0.12 -0.04 0.88 0.31 1h4hA1 VAL 98 H 0.31 0.85 0.32 -0.55 8.24 9.17 1h4hA1 VAL 98 HA 0.23 0.12 0.88 -0.75 4.13 4.60 1h4hA1 VAL 98 HB 0.25 -0.01 0.24 -0.04 2.12 2.57 1h4hA1 VAL 98 HG13 0.36 -0.01 -0.11 -0.04 0.97 1.18 1h4hA1 VAL 98 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.03 1h4hA1 ASP 99 H 0.16 0.52 0.49 -0.55 8.40 9.01 1h4hA1 ASP 99 HA 0.27 0.11 0.97 -0.75 4.63 5.22 1h4hA1 ASP 99 HB2 0.09 0.01 0.09 -0.04 2.71 2.86 1h4hA1 ASP 99 HB3 0.18 0.16 0.05 -0.04 2.70 3.05 1h4hA1 SER 100 H 0.13 0.30 0.39 -0.55 8.46 8.73 1h4hA1 SER 100 HA -0.19 0.18 0.79 -0.75 4.49 4.52 1h4hA1 SER 100 HB2 -0.06 0.26 -0.03 -0.04 3.95 4.07 1h4hA1 SER 100 HB3 -0.33 -0.10 0.05 -0.04 3.93 3.51 1h4hA1 TRP 101 H -0.19 0.39 0.26 -0.55 7.97 7.88 1h4hA1 TRP 101 HA 0.51 0.20 0.84 -0.75 4.62 5.42 1h4hA1 TRP 101 HB2 0.41 -0.00 0.15 -0.04 3.23 3.75 1h4hA1 TRP 101 HB3 0.32 0.02 -0.11 -0.04 3.23 3.41 1h4hA1 TRP 101 HD1 0.18 -0.09 -0.83 -0.04 7.22 6.44 1h4hA1 TRP 101 HE1 0.04 0.00 -0.22 -0.04 10.20 9.98 1h4hA1 TRP 101 HE3 0.10 -0.06 -0.48 -0.04 7.59 7.11 1h4hA1 TRP 101 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.35 1h4hA1 TRP 101 HZ3 0.03 0.05 -0.32 -0.04 7.13 6.85 1h4hA1 TRP 101 HH2 -0.01 0.11 -0.44 -0.04 7.19 6.81 1h4hA1 GLY 102 H 0.62 0.13 0.22 -0.55 8.43 8.85 1h4hA1 GLY 102 HA2 0.15 0.17 0.53 -0.51 4.01 4.34 1h4hA1 GLY 102 HA3 0.25 0.18 0.50 -0.51 4.01 4.43 1h4hA1 ASN 103 H 0.29 0.13 -0.00 -0.55 8.53 8.39 1h4hA1 ASN 103 HA 0.25 0.19 0.48 -0.75 4.76 4.93 1h4hA1 ASN 103 HB2 0.18 0.03 0.06 -0.04 2.88 3.11 1h4hA1 ASN 103 HB3 0.15 0.02 0.01 -0.04 2.79 2.92 1h4hA1 ASN 103 HD21 0.15 -0.00 -0.10 -0.04 7.03 7.03 1h4hA1 ASN 103 HD22 0.20 0.02 -0.18 -0.04 7.74 7.75 1h4hA1 TRP 104 H 0.60 0.04 -0.22 -0.55 7.97 7.84 1h4hA1 TRP 104 HA 0.11 0.17 0.82 -0.75 4.62 4.96 1h4hA1 TRP 104 HB2 0.10 -0.00 -0.22 -0.04 3.23 3.07 1h4hA1 TRP 104 HB3 0.13 -0.08 0.00 -0.04 3.23 3.25 1h4hA1 TRP 104 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.16 1h4hA1 TRP 104 HE1 -0.07 -0.00 -0.05 -0.04 10.20 10.03 1h4hA1 TRP 104 HE3 0.13 -0.07 -0.23 -0.04 7.59 7.38 1h4hA1 TRP 104 HZ2 -0.20 0.02 -0.18 -0.04 7.44 7.04 1h4hA1 TRP 104 HZ3 -0.08 -0.03 -0.15 -0.04 7.13 6.83 1h4hA1 TRP 104 HH2 -0.30 0.14 -0.32 -0.04 7.19 6.68 1h4hA1 ARG 105 H -0.48 0.17 0.05 -0.55 8.46 7.64 1h4hA1 ARG 105 HA -1.84 0.12 0.56 -0.75 4.34 2.43 1h4hA1 ARG 105 HB2 -0.89 0.00 0.04 -0.04 1.90 1.01 1h4hA1 ARG 105 HB3 -0.73 -0.05 0.14 -0.04 1.80 1.12 1h4hA1 ARG 105 HG2 -0.95 0.11 -0.19 -0.04 1.67 0.60 1h4hA1 ARG 105 HG3 -1.97 0.02 -0.02 -0.04 1.67 -0.35 1h4hA1 ARG 105 HD2 -0.36 -0.01 -0.00 -0.04 3.22 2.81 1h4hA1 ARG 105 HD3 -0.37 -0.08 -0.02 -0.04 3.22 2.71 1h4hA1 PRO 106 HA -1.73 0.04 0.62 -0.51 4.44 2.86 1h4hA1 PRO 106 HB2 -1.16 0.01 -0.08 -0.04 2.28 1.01 1h4hA1 PRO 106 HB3 -0.59 0.03 -0.02 -0.04 2.02 1.40 1h4hA1 PRO 106 HG2 -0.53 0.02 -0.12 -0.04 2.03 1.36 1h4hA1 PRO 106 HG3 -0.80 0.01 -0.01 -0.04 2.03 1.19 1h4hA1 PRO 106 HD2 -1.00 0.09 0.14 -0.04 3.68 2.87 1h4hA1 PRO 106 HD3 -0.44 0.23 0.25 -0.04 3.65 3.66 1h4hA1 PRO 107 HA -0.96 0.09 0.26 -0.51 4.44 3.31 1h4hA1 PRO 107 HB2 -1.47 0.05 -0.01 -0.04 2.28 0.81 1h4hA1 PRO 107 HB3 -3.32 0.03 -0.11 -0.04 2.02 -1.43 1h4hA1 PRO 107 HG2 -1.06 -0.05 -0.26 -0.04 2.03 0.62 1h4hA1 PRO 107 HG3 -1.62 0.02 -0.19 -0.04 2.03 0.20 1h4hA1 PRO 107 HD2 -2.04 0.07 0.04 -0.04 3.68 1.71 1h4hA1 PRO 107 HD3 -1.42 0.16 0.14 -0.04 3.65 2.49 1h4hA1 GLY 108 H -0.89 0.22 -0.08 -0.55 8.43 7.14 1h4hA1 GLY 108 HA2 -0.25 0.06 0.26 -0.51 4.01 3.57 1h4hA1 GLY 108 HA3 0.07 0.07 0.43 -0.51 4.01 4.08 1h4hA1 ALA 109 H -0.59 -0.01 -0.24 -0.55 8.40 7.02 1h4hA1 ALA 109 HA -0.09 0.20 0.79 -0.75 4.34 4.49 1h4hA1 ALA 109 HB3 -0.12 -0.02 -0.05 -0.04 1.41 1.18 1h4hA1 THR 110 H 0.02 0.12 0.13 -0.55 8.28 8.01 1h4hA1 THR 110 HA 0.05 0.14 0.61 -0.75 4.39 4.44 1h4hA1 THR 110 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 1h4hA1 THR 110 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.17 1h4hA1 PRO 111 HA -0.55 0.15 0.50 -0.51 4.44 4.02 1h4hA1 PRO 111 HB2 -0.15 -0.01 0.05 -0.04 2.28 2.13 1h4hA1 PRO 111 HB3 -0.43 0.00 0.18 -0.04 2.02 1.74 1h4hA1 PRO 111 HG2 -0.06 0.01 0.08 -0.04 2.03 2.03 1h4hA1 PRO 111 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 1h4hA1 PRO 111 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1h4hA1 PRO 111 HD3 0.10 0.22 0.28 -0.04 3.65 4.21 1h4hA1 LYS 112 H -0.22 0.74 0.46 -0.55 8.42 8.84 1h4hA1 LYS 112 HA -0.05 0.16 0.85 -0.75 4.32 4.52 1h4hA1 LYS 112 HB2 -0.06 -0.02 -0.05 -0.04 1.87 1.69 1h4hA1 LYS 112 HB3 -0.04 0.01 0.04 -0.04 1.79 1.77 1h4hA1 LYS 112 HG2 -0.03 0.01 0.03 -0.04 1.46 1.44 1h4hA1 LYS 112 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.44 1h4hA1 LYS 112 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1h4hA1 LYS 112 HD3 -0.03 -0.10 -0.16 -0.04 1.68 1.35 1h4hA1 LYS 112 HE2 -0.08 -0.03 -0.12 -0.04 2.99 2.72 1h4hA1 LYS 112 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1h4hA1 GLY 113 H -0.14 0.19 0.29 -0.55 8.43 8.23 1h4hA1 GLY 113 HA2 -0.04 0.08 0.20 -0.51 4.01 3.74 1h4hA1 GLY 113 HA3 -0.02 0.12 0.60 -0.51 4.01 4.20 1h4hA1 THR 114 H -0.00 0.29 0.23 -0.55 8.28 8.25 1h4hA1 THR 114 HA 0.04 0.32 0.93 -0.75 4.39 4.93 1h4hA1 THR 114 HB 0.03 -0.01 -0.06 -0.04 4.32 4.25 1h4hA1 THR 114 HG23 -0.02 -0.02 -0.28 -0.04 1.22 0.86 1h4hA1 ILE 115 H 0.13 0.58 0.27 -0.55 8.25 8.68 1h4hA1 ILE 115 HA -0.00 0.14 0.53 -0.75 4.18 4.09 1h4hA1 ILE 115 HB -0.05 0.08 -0.03 -0.04 1.89 1.84 1h4hA1 ILE 115 HG12 -0.14 0.04 -0.42 -0.04 1.49 0.93 1h4hA1 ILE 115 HG13 -0.13 0.04 0.02 -0.04 1.21 1.10 1h4hA1 ILE 115 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1h4hA1 ILE 115 HD13 -0.54 -0.02 -0.21 -0.04 0.88 0.08 1h4hA1 THR 116 H 0.00 0.22 0.08 -0.55 8.28 8.03 1h4hA1 THR 116 HA 0.10 0.26 0.99 -0.75 4.39 4.98 1h4hA1 THR 116 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 1h4hA1 THR 116 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 1h4hA1 VAL 117 H 0.16 0.63 0.22 -0.55 8.24 8.70 1h4hA1 VAL 117 HA -0.01 0.10 0.44 -0.75 4.13 3.90 1h4hA1 VAL 117 HB -0.16 0.14 -0.09 -0.04 2.12 1.96 1h4hA1 VAL 117 HG13 -0.26 0.01 -0.26 -0.04 0.97 0.42 1h4hA1 VAL 117 HG23 -0.12 -0.01 0.05 -0.04 0.95 0.83 1h4hA1 ASP 118 H 0.01 0.14 0.14 -0.55 8.40 8.14 1h4hA1 ASP 118 HA 0.05 0.02 0.38 -0.75 4.63 4.33 1h4hA1 ASP 118 HB2 0.21 0.11 0.09 -0.04 2.71 3.08 1h4hA1 ASP 118 HB3 0.12 0.16 0.32 -0.04 2.70 3.26 1h4hA1 GLY 119 H 0.05 0.03 -0.20 -0.55 8.43 7.76 1h4hA1 GLY 119 HA2 0.04 -0.02 0.31 -0.51 4.01 3.83 1h4hA1 GLY 119 HA3 0.04 0.11 0.40 -0.51 4.01 4.06 1h4hA1 GLY 120 H 0.13 0.46 -0.33 -0.55 8.43 8.14 1h4hA1 GLY 120 HA2 0.02 0.20 0.89 -0.51 4.01 4.60 1h4hA1 GLY 120 HA3 -0.02 0.05 0.35 -0.51 4.01 3.87 1h4hA1 THR 121 H -0.05 0.19 0.27 -0.55 8.28 8.14 1h4hA1 THR 121 HA 0.12 0.21 1.16 -0.75 4.39 5.12 1h4hA1 THR 121 HB 0.01 -0.02 0.10 -0.04 4.32 4.38 1h4hA1 THR 121 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1h4hA1 TYR 122 H 0.29 0.71 0.33 -0.55 8.29 9.07 1h4hA1 TYR 122 HA 0.12 0.32 0.84 -0.75 4.56 5.09 1h4hA1 TYR 122 HB2 0.19 -0.01 0.05 -0.04 3.06 3.25 1h4hA1 TYR 122 HB3 0.22 -0.02 -0.24 -0.04 2.98 2.89 1h4hA1 TYR 122 HD2 0.16 0.04 -0.40 -0.04 7.15 6.91 1h4hA1 TYR 122 HE2 0.14 0.12 -0.22 -0.04 6.85 6.85 1h4hA1 ASP 123 H 0.15 0.65 0.29 -0.55 8.40 8.94 1h4hA1 ASP 123 HA -0.07 0.19 0.79 -0.75 4.63 4.79 1h4hA1 ASP 123 HB2 0.06 0.07 0.15 -0.04 2.71 2.95 1h4hA1 ASP 123 HB3 -0.52 0.01 0.05 -0.04 2.70 2.20 1h4hA1 ILE 124 H -0.21 0.53 0.33 -0.55 8.25 8.35 1h4hA1 ILE 124 HA 0.16 0.39 0.99 -0.75 4.18 4.96 1h4hA1 ILE 124 HB 0.02 -0.11 -0.06 -0.04 1.89 1.70 1h4hA1 ILE 124 HG12 0.45 0.05 -0.09 -0.04 1.49 1.87 1h4hA1 ILE 124 HG13 0.18 -0.04 -0.42 -0.04 1.21 0.89 1h4hA1 ILE 124 HG23 0.14 0.03 -0.14 -0.04 0.93 0.92 1h4hA1 ILE 124 HD13 0.16 -0.02 -0.33 -0.04 0.88 0.65 1h4hA1 TYR 125 H 0.24 0.56 0.34 -0.55 8.29 8.88 1h4hA1 TYR 125 HA -0.02 0.19 0.92 -0.75 4.56 4.90 1h4hA1 TYR 125 HB2 -0.10 -0.05 -0.18 -0.04 3.06 2.69 1h4hA1 TYR 125 HB3 -0.18 0.02 -0.15 -0.04 2.98 2.64 1h4hA1 TYR 125 HD2 -0.07 0.00 -0.52 -0.04 7.15 6.52 1h4hA1 TYR 125 HE2 -0.13 0.10 -0.14 -0.04 6.85 6.64 1h4hA1 GLU 126 H 0.11 0.30 0.14 -0.55 8.60 8.60 1h4hA1 GLU 126 HA 0.27 0.28 1.12 -0.75 4.29 5.21 1h4hA1 GLU 126 HB2 -0.02 0.00 -0.13 -0.04 2.09 1.90 1h4hA1 GLU 126 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1h4hA1 GLU 126 HG2 0.10 -0.02 -0.29 -0.04 2.34 2.09 1h4hA1 GLU 126 HG3 0.24 0.06 0.01 -0.04 2.34 2.60 1h4hA1 THR 127 H 0.30 0.76 0.38 -0.55 8.28 9.18 1h4hA1 THR 127 HA 0.03 0.26 1.00 -0.75 4.39 4.92 1h4hA1 THR 127 HB -0.01 -0.02 0.13 -0.04 4.32 4.37 1h4hA1 THR 127 HG23 -0.25 0.01 -0.23 -0.04 1.22 0.71 1h4hA1 LEU 128 H -0.02 0.25 0.16 -0.55 8.37 8.21 1h4hA1 LEU 128 HA -0.10 0.18 0.98 -0.75 4.35 4.65 1h4hA1 LEU 128 HB2 -0.02 0.03 -0.17 -0.04 1.64 1.44 1h4hA1 LEU 128 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.61 1h4hA1 LEU 128 HG -0.09 0.01 -0.42 -0.04 1.64 1.10 1h4hA1 LEU 128 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 1h4hA1 LEU 128 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1h4hA1 ARG 129 H -0.39 0.71 0.31 -0.55 8.46 8.53 1h4hA1 ARG 129 HA -0.21 0.13 0.82 -0.75 4.34 4.33 1h4hA1 ARG 129 HB2 -1.79 0.07 0.11 -0.04 1.90 0.25 1h4hA1 ARG 129 HB3 -0.66 0.03 -0.06 -0.04 1.80 1.07 1h4hA1 ARG 129 HG2 -0.22 -0.09 -0.28 -0.04 1.67 1.04 1h4hA1 ARG 129 HG3 -0.24 0.00 -0.13 -0.04 1.67 1.26 1h4hA1 ARG 129 HD2 -0.09 0.03 -0.01 -0.04 3.22 3.11 1h4hA1 ARG 129 HD3 -0.02 -0.01 -0.12 -0.04 3.22 3.04 1h4hA1 VAL 130 H -0.10 0.23 0.10 -0.55 8.24 7.92 1h4hA1 VAL 130 HA -0.07 0.08 0.97 -0.75 4.13 4.36 1h4hA1 VAL 130 HB -0.03 0.03 0.10 -0.04 2.12 2.18 1h4hA1 VAL 130 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1h4hA1 VAL 130 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.72 1h4hA1 ASN 131 H 0.02 0.06 -0.20 -0.55 8.53 7.86 1h4hA1 ASN 131 HA 0.06 -0.05 0.18 -0.75 4.76 4.20 1h4hA1 ASN 131 HB2 0.02 0.11 -0.11 -0.04 2.88 2.87 1h4hA1 ASN 131 HB3 0.04 -0.02 0.15 -0.04 2.79 2.91 1h4hA1 ASN 131 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1h4hA1 ASN 131 HD22 0.01 0.03 -0.12 -0.04 7.74 7.63 1h4hA1 GLN 132 H 0.15 0.59 0.06 -0.55 8.47 8.72 1h4hA1 GLN 132 HA 0.11 0.20 0.84 -0.75 4.36 4.76 1h4hA1 GLN 132 HB2 0.18 -0.01 -0.14 -0.04 2.15 2.15 1h4hA1 GLN 132 HB3 0.19 0.04 0.03 -0.04 2.02 2.24 1h4hA1 GLN 132 HG2 -0.01 -0.01 -0.34 -0.04 2.40 2.01 1h4hA1 GLN 132 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.24 1h4hA1 GLN 132 HE21 0.06 -0.04 0.02 -0.04 6.97 6.96 1h4hA1 GLN 132 HE22 0.02 -0.03 0.00 -0.04 7.69 7.65 1h4hA1 PRO 133 HA 0.04 0.01 0.22 -0.51 4.44 4.21 1h4hA1 PRO 133 HB2 -0.12 0.01 -0.11 -0.04 2.28 2.01 1h4hA1 PRO 133 HB3 0.09 0.02 -0.02 -0.04 2.02 2.08 1h4hA1 PRO 133 HG2 0.38 0.02 0.02 -0.04 2.03 2.41 1h4hA1 PRO 133 HG3 0.21 0.03 0.03 -0.04 2.03 2.26 1h4hA1 PRO 133 HD2 0.19 0.10 0.12 -0.04 3.68 4.05 1h4hA1 PRO 133 HD3 0.16 0.16 0.20 -0.04 3.65 4.13 1h4hA1 SER 134 H -0.19 0.24 0.11 -0.55 8.46 8.07 1h4hA1 SER 134 HA -0.44 0.11 0.45 -0.75 4.49 3.86 1h4hA1 SER 134 HB2 -0.67 -0.04 -0.06 -0.04 3.95 3.13 1h4hA1 SER 134 HB3 -0.09 0.21 -0.48 -0.04 3.93 3.52 1h4hA1 ILE 135 H -1.82 0.19 0.03 -0.55 8.25 6.10 1h4hA1 ILE 135 HA -0.69 0.10 0.24 -0.75 4.18 3.08 1h4hA1 ILE 135 HB -1.28 0.04 0.02 -0.04 1.89 0.64 1h4hA1 ILE 135 HG12 -2.26 -0.04 0.01 -0.04 1.49 -0.84 1h4hA1 ILE 135 HG13 -0.95 0.06 -0.26 -0.04 1.21 0.02 1h4hA1 ILE 135 HG23 -1.68 0.00 -0.08 -0.04 0.93 -0.87 1h4hA1 ILE 135 HD13 -1.11 0.01 -0.13 -0.04 0.88 -0.39 1h4hA1 LYS 136 H -0.51 0.08 -0.56 -0.55 8.42 6.87 1h4hA1 LYS 136 HA -0.23 0.20 0.79 -0.75 4.32 4.33 1h4hA1 LYS 136 HB2 -0.21 0.01 -0.07 -0.04 1.87 1.57 1h4hA1 LYS 136 HB3 -0.14 0.02 0.12 -0.04 1.79 1.75 1h4hA1 LYS 136 HG2 -0.38 -0.09 -0.22 -0.04 1.46 0.72 1h4hA1 LYS 136 HG3 -0.17 -0.03 -0.05 -0.04 1.46 1.18 1h4hA1 LYS 136 HD2 -0.14 0.00 0.01 -0.04 1.69 1.52 1h4hA1 LYS 136 HD3 -0.27 0.28 -0.16 -0.04 1.68 1.48 1h4hA1 LYS 136 HE2 -0.28 -0.06 -0.13 -0.04 2.99 2.48 1h4hA1 LYS 136 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.76 1h4hA1 GLY 137 H -0.23 0.33 -0.22 -0.55 8.43 7.76 1h4hA1 GLY 137 HA2 -0.06 -0.01 0.23 -0.51 4.01 3.67 1h4hA1 GLY 137 HA3 -0.06 0.16 0.45 -0.51 4.01 4.05 1h4hA1 ILE 138 H 0.00 0.06 0.06 -0.55 8.25 7.83 1h4hA1 ILE 138 HA 0.06 0.20 0.20 -0.75 4.18 3.89 1h4hA1 ILE 138 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 1h4hA1 ILE 138 HG12 0.04 -0.08 0.02 -0.04 1.49 1.43 1h4hA1 ILE 138 HG13 0.04 0.02 -0.02 -0.04 1.21 1.21 1h4hA1 ILE 138 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 1h4hA1 ILE 138 HD13 0.08 0.01 -0.21 -0.04 0.88 0.72 1h4hA1 ALA 139 H 0.15 0.62 0.27 -0.55 8.40 8.90 1h4hA1 ALA 139 HA 0.07 0.08 0.43 -0.75 4.34 4.17 1h4hA1 ALA 139 HB3 0.10 0.03 -0.23 -0.04 1.41 1.28 1h4hA1 THR 140 H 0.12 0.24 0.16 -0.55 8.28 8.26 1h4hA1 THR 140 HA -0.02 0.40 0.94 -0.75 4.39 4.96 1h4hA1 THR 140 HB 0.03 0.00 0.17 -0.04 4.32 4.48 1h4hA1 THR 140 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 1h4hA1 PHE 141 H -0.30 0.63 0.39 -0.55 8.34 8.51 1h4hA1 PHE 141 HA -0.01 0.08 0.45 -0.75 4.62 4.38 1h4hA1 PHE 141 HB2 -0.03 0.18 0.06 -0.04 3.15 3.33 1h4hA1 PHE 141 HB3 0.06 0.02 -0.05 -0.04 3.06 3.04 1h4hA1 PHE 141 HD2 -0.07 0.08 -0.46 -0.04 7.28 6.78 1h4hA1 PHE 141 HE2 -0.02 0.06 -0.23 -0.04 7.38 7.15 1h4hA1 PHE 141 HZ 0.15 0.07 -0.11 -0.04 7.32 7.38 1h4hA1 LYS 142 H 0.05 0.24 0.26 -0.55 8.42 8.41 1h4hA1 LYS 142 HA -0.05 0.18 0.93 -0.75 4.32 4.63 1h4hA1 LYS 142 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.81 1h4hA1 LYS 142 HB3 0.05 0.08 0.06 -0.04 1.79 1.94 1h4hA1 LYS 142 HG2 0.04 -0.07 0.01 -0.04 1.46 1.39 1h4hA1 LYS 142 HG3 0.12 0.02 -0.01 -0.04 1.46 1.55 1h4hA1 LYS 142 HD2 0.05 0.31 0.06 -0.04 1.69 2.07 1h4hA1 LYS 142 HD3 0.01 -0.10 -0.07 -0.04 1.68 1.48 1h4hA1 LYS 142 HE2 0.08 0.02 -0.06 -0.04 2.99 2.99 1h4hA1 LYS 142 HE3 0.04 0.00 -0.13 -0.04 2.99 2.85 1h4hA1 GLN 143 H 0.04 0.67 0.31 -0.55 8.47 8.94 1h4hA1 GLN 143 HA -0.30 0.43 1.02 -0.75 4.36 4.76 1h4hA1 GLN 143 HB2 0.43 -0.11 -0.08 -0.04 2.15 2.35 1h4hA1 GLN 143 HB3 -0.22 0.04 -0.12 -0.04 2.02 1.67 1h4hA1 GLN 143 HG2 0.12 0.00 -0.23 -0.04 2.40 2.25 1h4hA1 GLN 143 HG3 0.01 -0.05 -0.26 -0.04 2.39 2.05 1h4hA1 GLN 143 HE21 0.28 0.00 -0.15 -0.04 6.97 7.06 1h4hA1 GLN 143 HE22 0.27 0.00 -0.18 -0.04 7.69 7.74 1h4hA1 TYR 144 H -0.51 0.46 0.32 -0.55 8.29 8.01 1h4hA1 TYR 144 HA -0.30 0.27 0.90 -0.75 4.56 4.68 1h4hA1 TYR 144 HB2 -1.22 -0.11 0.00 -0.04 3.06 1.69 1h4hA1 TYR 144 HB3 -1.67 0.04 -0.03 -0.04 2.98 1.28 1h4hA1 TYR 144 HD2 -0.20 0.00 -0.30 -0.04 7.15 6.60 1h4hA1 TYR 144 HE2 -0.04 0.04 -0.36 -0.04 6.85 6.44 1h4hA1 TRP 145 H -0.08 0.53 0.36 -0.55 7.97 8.23 1h4hA1 TRP 145 HA 0.07 0.23 0.86 -0.75 4.62 5.03 1h4hA1 TRP 145 HB2 0.13 -0.07 0.05 -0.04 3.23 3.30 1h4hA1 TRP 145 HB3 0.09 0.06 -0.18 -0.04 3.23 3.16 1h4hA1 TRP 145 HD1 -0.05 0.15 -0.29 -0.04 7.22 6.99 1h4hA1 TRP 145 HE1 -0.11 -0.04 -0.23 -0.04 10.20 9.77 1h4hA1 TRP 145 HE3 -0.22 0.06 -0.21 -0.04 7.59 7.18 1h4hA1 TRP 145 HZ2 -0.40 0.00 -0.17 -0.04 7.44 6.84 1h4hA1 TRP 145 HZ3 -0.85 0.00 -0.16 -0.04 7.13 6.07 1h4hA1 TRP 145 HH2 -0.97 -0.00 -0.15 -0.04 7.19 6.03 1h4hA1 SER 146 H 0.45 0.64 0.36 -0.55 8.46 9.37 1h4hA1 SER 146 HA 0.46 0.27 0.60 -0.75 4.49 5.06 1h4hA1 SER 146 HB2 0.26 -0.04 0.20 -0.04 3.95 4.32 1h4hA1 SER 146 HB3 0.09 -0.03 0.01 -0.04 3.93 3.96 1h4hA1 VAL 147 H 0.40 0.67 0.19 -0.55 8.24 8.95 1h4hA1 VAL 147 HA 0.33 0.15 1.06 -0.75 4.13 4.92 1h4hA1 VAL 147 HB 0.14 -0.03 0.12 -0.04 2.12 2.31 1h4hA1 VAL 147 HG13 -0.32 0.09 -0.05 -0.04 0.97 0.65 1h4hA1 VAL 147 HG23 0.13 0.03 -0.27 -0.04 0.95 0.80 1h4hA1 ARG 148 H 0.24 0.63 0.22 -0.55 8.46 8.99 1h4hA1 ARG 148 HA -0.61 0.00 0.40 -0.75 4.34 3.38 1h4hA1 ARG 148 HB2 -0.30 -0.02 0.18 -0.04 1.90 1.72 1h4hA1 ARG 148 HB3 0.13 0.12 0.10 -0.04 1.80 2.10 1h4hA1 ARG 148 HG2 -0.14 -0.25 0.21 -0.04 1.67 1.45 1h4hA1 ARG 148 HG3 -0.69 0.00 0.05 -0.04 1.67 0.99 1h4hA1 ARG 148 HD2 -0.04 0.00 0.07 -0.04 3.22 3.20 1h4hA1 ARG 148 HD3 0.00 0.31 0.18 -0.04 3.22 3.67 1h4hA1 ARG 149 H -0.08 0.40 0.44 -0.55 8.46 8.66 1h4hA1 ARG 149 HA 0.08 0.12 0.63 -0.75 4.34 4.42 1h4hA1 ARG 149 HB2 0.02 -0.07 0.21 -0.04 1.90 2.02 1h4hA1 ARG 149 HB3 0.05 -0.03 0.06 -0.04 1.80 1.84 1h4hA1 ARG 149 HG2 0.03 0.01 0.08 -0.04 1.67 1.75 1h4hA1 ARG 149 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1h4hA1 ARG 149 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1h4hA1 ARG 149 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1h4hA1 SER 150 H 0.05 0.09 0.08 -0.55 8.46 8.13 1h4hA1 SER 150 HA 0.16 0.24 0.92 -0.75 4.49 5.06 1h4hA1 SER 150 HB2 0.01 0.00 0.16 -0.04 3.95 4.08 1h4hA1 SER 150 HB3 0.05 0.01 -0.01 -0.04 3.93 3.94 1h4hA1 LYS 151 H -0.19 0.08 0.14 -0.55 8.42 7.90 1h4hA1 LYS 151 HA -0.33 0.26 0.54 -0.75 4.32 4.03 1h4hA1 LYS 151 HB2 -0.26 -0.05 0.15 -0.04 1.87 1.67 1h4hA1 LYS 151 HB3 -0.26 -0.01 0.01 -0.04 1.79 1.49 1h4hA1 LYS 151 HG2 -1.58 -0.06 0.13 -0.04 1.46 -0.09 1h4hA1 LYS 151 HG3 -1.10 -0.00 0.08 -0.04 1.46 0.40 1h4hA1 LYS 151 HD2 -0.34 -0.04 0.07 -0.04 1.69 1.33 1h4hA1 LYS 151 HD3 -0.42 -0.00 0.13 -0.04 1.68 1.35 1h4hA1 LYS 151 HE2 -1.91 -0.07 -0.03 -0.04 2.99 0.93 1h4hA1 LYS 151 HE3 -0.56 -0.06 0.01 -0.04 2.99 2.33 1h4hA1 ARG 152 H -0.02 0.68 0.37 -0.55 8.46 8.94 1h4hA1 ARG 152 HA -0.00 0.13 0.63 -0.75 4.34 4.34 1h4hA1 ARG 152 HB2 0.03 -0.11 0.26 -0.04 1.90 2.04 1h4hA1 ARG 152 HB3 0.02 0.12 0.07 -0.04 1.80 1.97 1h4hA1 ARG 152 HG2 0.09 0.06 0.05 -0.04 1.67 1.83 1h4hA1 ARG 152 HG3 0.15 -0.11 -0.18 -0.04 1.67 1.49 1h4hA1 ARG 152 HD2 0.05 0.12 0.12 -0.04 3.22 3.46 1h4hA1 ARG 152 HD3 0.07 0.02 0.03 -0.04 3.22 3.30 1h4hA1 THR 153 H 0.04 0.15 0.17 -0.55 8.28 8.10 1h4hA1 THR 153 HA 0.17 0.19 0.81 -0.75 4.39 4.81 1h4hA1 THR 153 HB 0.13 0.03 0.31 -0.04 4.32 4.75 1h4hA1 THR 153 HG23 0.11 -0.00 -0.15 -0.04 1.22 1.14 1h4hA1 SER 154 H -0.05 0.31 0.11 -0.55 8.46 8.29 1h4hA1 SER 154 HA -0.91 0.14 0.50 -0.75 4.49 3.47 1h4hA1 SER 154 HB2 -0.20 0.06 0.28 -0.04 3.95 4.05 1h4hA1 SER 154 HB3 -0.10 0.02 0.13 -0.04 3.93 3.94 1h4hA1 GLY 155 H -0.56 0.61 0.37 -0.55 8.43 8.30 1h4hA1 GLY 155 HA2 -0.10 0.00 0.33 -0.51 4.01 3.73 1h4hA1 GLY 155 HA3 -0.08 0.22 0.93 -0.51 4.01 4.58 1h4hA1 THR 156 H 0.03 0.20 0.20 -0.55 8.28 8.16 1h4hA1 THR 156 HA 0.09 0.35 1.15 -0.75 4.39 5.22 1h4hA1 THR 156 HB 0.04 -0.03 0.13 -0.04 4.32 4.41 1h4hA1 THR 156 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.96 1h4hA1 ILE 157 H 0.14 0.62 0.27 -0.55 8.25 8.74 1h4hA1 ILE 157 HA 0.11 0.18 0.83 -0.75 4.18 4.54 1h4hA1 ILE 157 HB 0.07 0.00 0.14 -0.04 1.89 2.07 1h4hA1 ILE 157 HG12 0.20 0.06 -0.12 -0.04 1.49 1.59 1h4hA1 ILE 157 HG13 0.34 0.01 -0.40 -0.04 1.21 1.12 1h4hA1 ILE 157 HG23 -0.05 -0.03 -0.21 -0.04 0.93 0.60 1h4hA1 ILE 157 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.64 1h4hA1 SER 158 H 0.01 0.24 -0.02 -0.55 8.46 8.14 1h4hA1 SER 158 HA -0.06 0.15 0.78 -0.75 4.49 4.61 1h4hA1 SER 158 HB2 -0.12 0.01 0.19 -0.04 3.95 3.99 1h4hA1 SER 158 HB3 -0.11 -0.03 0.14 -0.04 3.93 3.88 1h4hA1 VAL 159 H -0.13 0.41 0.16 -0.55 8.24 8.13 1h4hA1 VAL 159 HA -0.40 0.02 0.23 -0.75 4.13 3.22 1h4hA1 VAL 159 HB -0.30 0.09 0.03 -0.04 2.12 1.90 1h4hA1 VAL 159 HG13 -0.93 0.00 -0.17 -0.04 0.97 -0.18 1h4hA1 VAL 159 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.80 1h4hA1 SER 160 H -0.28 0.38 0.04 -0.55 8.46 8.05 1h4hA1 SER 160 HA -0.48 0.04 0.41 -0.75 4.49 3.70 1h4hA1 SER 160 HB2 -0.11 0.01 0.10 -0.04 3.95 3.90 1h4hA1 SER 160 HB3 -0.03 0.07 0.03 -0.04 3.93 3.95 1h4hA1 ASN 161 H -0.27 0.25 -0.35 -0.55 8.53 7.61 1h4hA1 ASN 161 HA -0.21 0.06 0.38 -0.75 4.76 4.23 1h4hA1 ASN 161 HB2 -0.35 0.12 0.14 -0.04 2.88 2.74 1h4hA1 ASN 161 HB3 -0.31 0.02 0.04 -0.04 2.79 2.49 1h4hA1 ASN 161 HD21 -0.10 0.01 0.04 -0.04 7.03 6.94 1h4hA1 ASN 161 HD22 -0.16 0.02 0.06 -0.04 7.74 7.62 1h4hA1 HIS 162 H -0.45 0.38 -0.10 -0.55 8.41 7.69 1h4hA1 HIS 162 HA -0.61 0.04 0.26 -0.75 4.63 3.57 1h4hA1 HIS 162 HB2 -0.94 0.13 0.09 -0.04 3.26 2.49 1h4hA1 HIS 162 HB3 -1.33 0.00 -0.11 -0.04 3.20 1.72 1h4hA1 HIS 162 HD2 -0.39 0.01 -0.30 -0.04 6.97 6.25 1h4hA1 HIS 162 HE1 -1.15 0.04 -0.14 -0.04 7.75 6.46 1h4hA1 PHE 163 H -0.71 0.42 -0.18 -0.55 8.34 7.32 1h4hA1 PHE 163 HA -0.73 0.04 0.29 -0.75 4.62 3.47 1h4hA1 PHE 163 HB2 -0.74 0.09 0.10 -0.04 3.15 2.56 1h4hA1 PHE 163 HB3 -1.01 -0.04 -0.05 -0.04 3.06 1.92 1h4hA1 PHE 163 HD2 -0.80 -0.01 -0.14 -0.04 7.28 6.28 1h4hA1 PHE 163 HE2 -0.68 0.00 -0.16 -0.04 7.38 6.50 1h4hA1 PHE 163 HZ -0.30 0.02 -0.15 -0.04 7.32 6.85 1h4hA1 ARG 164 H -0.23 0.58 -0.17 -0.55 8.46 8.09 1h4hA1 ARG 164 HA 0.01 0.01 0.43 -0.75 4.34 4.04 1h4hA1 ARG 164 HB2 -0.10 0.07 0.12 -0.04 1.90 1.95 1h4hA1 ARG 164 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 1h4hA1 ARG 164 HG2 0.11 -0.04 -0.01 -0.04 1.67 1.70 1h4hA1 ARG 164 HG3 0.04 0.11 0.03 -0.04 1.67 1.81 1h4hA1 ARG 164 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1h4hA1 ARG 164 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.14 1h4hA1 ALA 165 H -0.25 0.45 -0.16 -0.55 8.40 7.89 1h4hA1 ALA 165 HA -0.06 0.02 0.46 -0.75 4.34 4.01 1h4hA1 ALA 165 HB3 -0.18 0.03 0.06 -0.04 1.41 1.28 1h4hA1 TRP 166 H -0.25 0.64 -0.12 -0.55 7.97 7.70 1h4hA1 TRP 166 HA -0.11 0.00 0.32 -0.75 4.62 4.08 1h4hA1 TRP 166 HB2 -0.07 0.08 0.03 -0.04 3.23 3.22 1h4hA1 TRP 166 HB3 -0.32 0.01 -0.08 -0.04 3.23 2.79 1h4hA1 TRP 166 HD1 -0.02 -0.05 -0.14 -0.04 7.22 6.98 1h4hA1 TRP 166 HE1 0.11 0.02 -0.24 -0.04 10.20 10.05 1h4hA1 TRP 166 HE3 0.06 0.05 -0.16 -0.04 7.59 7.50 1h4hA1 TRP 166 HZ2 0.01 0.02 -0.27 -0.04 7.44 7.16 1h4hA1 TRP 166 HZ3 -0.33 -0.03 -0.23 -0.04 7.13 6.49 1h4hA1 TRP 166 HH2 0.11 -0.06 -0.33 -0.04 7.19 6.86 1h4hA1 GLU 167 H 0.10 0.48 -0.17 -0.55 8.60 8.47 1h4hA1 GLU 167 HA 0.05 0.10 0.31 -0.75 4.29 4.00 1h4hA1 GLU 167 HB2 0.08 0.03 0.10 -0.04 2.09 2.26 1h4hA1 GLU 167 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 1h4hA1 GLU 167 HG2 0.11 0.09 0.03 -0.04 2.34 2.52 1h4hA1 GLU 167 HG3 0.13 0.13 0.05 -0.04 2.34 2.61 1h4hA1 ASN 168 H 0.03 0.54 -0.26 -0.55 8.53 8.29 1h4hA1 ASN 168 HA 0.01 -0.03 0.32 -0.75 4.76 4.30 1h4hA1 ASN 168 HB2 -0.00 0.21 0.28 -0.04 2.88 3.32 1h4hA1 ASN 168 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1h4hA1 ASN 168 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.92 1h4hA1 ASN 168 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1h4hA1 LEU 169 H 0.03 0.36 -0.32 -0.55 8.37 7.90 1h4hA1 LEU 169 HA -0.00 0.08 0.57 -0.75 4.35 4.25 1h4hA1 LEU 169 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 1h4hA1 LEU 169 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.64 1h4hA1 LEU 169 HG 0.03 0.12 -0.00 -0.04 1.64 1.74 1h4hA1 LEU 169 HD13 0.05 -0.04 -0.17 -0.04 0.93 0.74 1h4hA1 LEU 169 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1h4hA1 GLY 170 H 0.00 0.49 -0.59 -0.55 8.43 7.79 1h4hA1 GLY 170 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.73 1h4hA1 GLY 170 HA3 -0.01 0.07 0.47 -0.51 4.01 4.03 1h4hA1 MET 171 H -0.08 0.63 -0.17 -0.55 8.47 8.30 1h4hA1 MET 171 HA -0.20 0.07 0.72 -0.75 4.52 4.36 1h4hA1 MET 171 HB2 -0.36 0.08 0.01 -0.04 2.15 1.83 1h4hA1 MET 171 HB3 -1.77 -0.08 -0.08 -0.04 2.03 0.07 1h4hA1 MET 171 HG2 -0.44 -0.04 -0.11 -0.04 2.63 2.00 1h4hA1 MET 171 HG3 -0.21 0.09 -0.29 -0.04 2.56 2.11 1h4hA1 MET 171 HE3 -0.71 -0.01 -0.05 -0.04 2.10 1.29 1h4hA1 ASN 172 H 0.07 0.21 -0.05 -0.55 8.53 8.22 1h4hA1 ASN 172 HA 0.09 0.02 0.35 -0.75 4.76 4.47 1h4hA1 ASN 172 HB2 0.08 -0.01 0.00 -0.04 2.88 2.91 1h4hA1 ASN 172 HB3 0.06 0.03 -0.05 -0.04 2.79 2.80 1h4hA1 ASN 172 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1h4hA1 ASN 172 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.70 1h4hA1 MET 173 H 0.10 0.14 0.15 -0.55 8.47 8.32 1h4hA1 MET 173 HA 0.10 0.15 0.75 -0.75 4.52 4.76 1h4hA1 MET 173 HB2 0.09 -0.07 0.08 -0.04 2.15 2.21 1h4hA1 MET 173 HB3 -0.04 0.02 -0.06 -0.04 2.03 1.90 1h4hA1 MET 173 HG2 0.15 0.02 -0.22 -0.04 2.63 2.55 1h4hA1 MET 173 HG3 0.25 0.13 -0.26 -0.04 2.56 2.63 1h4hA1 MET 173 HE3 -1.36 -0.01 -0.13 -0.04 2.10 0.55 1h4hA1 GLY 174 H 0.01 0.11 -0.07 -0.55 8.43 7.92 1h4hA1 GLY 174 HA2 0.01 0.20 0.71 -0.51 4.01 4.41 1h4hA1 GLY 174 HA3 0.01 0.26 -0.05 -0.51 4.01 3.72 1h4hA1 LYS 175 H 0.01 0.66 0.16 -0.55 8.42 8.70 1h4hA1 LYS 175 HA -0.03 0.06 0.22 -0.75 4.32 3.82 1h4hA1 LYS 175 HB2 0.03 -0.05 -0.04 -0.04 1.87 1.77 1h4hA1 LYS 175 HB3 0.01 -0.15 -0.48 -0.04 1.79 1.12 1h4hA1 LYS 175 HG2 0.00 0.13 0.05 -0.04 1.46 1.61 1h4hA1 LYS 175 HG3 0.01 0.09 -0.06 -0.04 1.46 1.45 1h4hA1 LYS 175 HD2 -0.01 -0.02 -0.49 -0.04 1.69 1.13 1h4hA1 LYS 175 HD3 -0.02 -0.09 -0.35 -0.04 1.68 1.18 1h4hA1 LYS 175 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1h4hA1 LYS 175 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1h4hA1 MET 176 H -0.08 0.62 0.23 -0.55 8.47 8.69 1h4hA1 MET 176 HA 0.05 0.09 0.40 -0.75 4.52 4.31 1h4hA1 MET 176 HB2 -0.43 -0.07 0.02 -0.04 2.15 1.62 1h4hA1 MET 176 HB3 -0.28 -0.00 -0.17 -0.04 2.03 1.54 1h4hA1 MET 176 HG2 -0.18 0.07 -0.13 -0.04 2.63 2.35 1h4hA1 MET 176 HG3 -0.39 -0.01 -0.14 -0.04 2.56 1.98 1h4hA1 MET 176 HE3 0.20 -0.00 -0.12 -0.04 2.10 2.14 1h4hA1 TYR 177 H 0.30 0.54 0.39 -0.55 8.29 8.96 1h4hA1 TYR 177 HA 0.13 0.19 0.82 -0.75 4.56 4.95 1h4hA1 TYR 177 HB2 0.04 0.01 -0.13 -0.04 3.06 2.94 1h4hA1 TYR 177 HB3 0.13 -0.02 -0.02 -0.04 2.98 3.03 1h4hA1 TYR 177 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 1h4hA1 TYR 177 HE2 -0.21 0.01 -0.08 -0.04 6.85 6.54 1h4hA1 GLU 178 H 0.39 0.30 0.38 -0.55 8.60 9.13 1h4hA1 GLU 178 HA 0.21 0.32 0.88 -0.75 4.29 4.94 1h4hA1 GLU 178 HB2 0.03 0.13 -0.30 -0.04 2.09 1.91 1h4hA1 GLU 178 HB3 0.34 -0.17 -0.10 -0.04 1.99 2.02 1h4hA1 GLU 178 HG2 0.13 -0.04 -0.35 -0.04 2.34 2.05 1h4hA1 GLU 178 HG3 0.05 0.14 -0.17 -0.04 2.34 2.33 1h4hA1 VAL 179 H 0.18 0.67 0.36 -0.55 8.24 8.90 1h4hA1 VAL 179 HA 0.31 0.17 0.66 -0.75 4.13 4.51 1h4hA1 VAL 179 HB 0.47 0.03 -0.05 -0.04 2.12 2.53 1h4hA1 VAL 179 HG13 0.30 -0.01 -0.01 -0.04 0.97 1.21 1h4hA1 VAL 179 HG23 0.24 -0.02 -0.14 -0.04 0.95 0.99 1h4hA1 ALA 180 H 0.15 0.39 0.20 -0.55 8.40 8.60 1h4hA1 ALA 180 HA 0.16 0.04 0.66 -0.75 4.34 4.44 1h4hA1 ALA 180 HB3 0.14 0.04 -0.42 -0.04 1.41 1.14 1h4hA1 LEU 181 H 0.16 0.33 0.23 -0.55 8.37 8.54 1h4hA1 LEU 181 HA 0.03 0.14 0.75 -0.75 4.35 4.53 1h4hA1 LEU 181 HB2 0.09 -0.08 0.17 -0.04 1.64 1.79 1h4hA1 LEU 181 HB3 0.19 0.09 0.24 -0.04 1.64 2.11 1h4hA1 LEU 181 HG -0.00 -0.00 0.02 -0.04 1.64 1.62 1h4hA1 LEU 181 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.75 1h4hA1 LEU 181 HD23 -0.39 0.04 -0.07 -0.04 0.89 0.43 1h4hA1 THR 182 H 0.06 0.79 0.44 -0.55 8.28 9.02 1h4hA1 THR 182 HA 0.18 0.29 0.93 -0.75 4.39 5.04 1h4hA1 THR 182 HB 0.04 -0.08 -0.15 -0.04 4.32 4.09 1h4hA1 THR 182 HG23 -0.19 -0.02 -0.33 -0.04 1.22 0.64 1h4hA1 VAL 183 H 0.25 0.74 0.34 -0.55 8.24 9.02 1h4hA1 VAL 183 HA 0.15 0.28 0.95 -0.75 4.13 4.75 1h4hA1 VAL 183 HB 0.35 -0.02 0.11 -0.04 2.12 2.52 1h4hA1 VAL 183 HG13 0.18 -0.01 -0.25 -0.04 0.97 0.85 1h4hA1 VAL 183 HG23 0.20 -0.02 -0.11 -0.04 0.95 0.99 1h4hA1 GLU 184 H 0.09 0.56 0.23 -0.55 8.60 8.93 1h4hA1 GLU 184 HA -0.14 0.33 1.21 -0.75 4.29 4.94 1h4hA1 GLU 184 HB2 0.03 -0.03 -0.08 -0.04 2.09 1.97 1h4hA1 GLU 184 HB3 0.19 -0.09 0.07 -0.04 1.99 2.12 1h4hA1 GLU 184 HG2 0.02 -0.06 -0.31 -0.04 2.34 1.96 1h4hA1 GLU 184 HG3 -0.01 0.29 0.08 -0.04 2.34 2.65 1h4hA1 GLY 185 H -0.40 0.62 0.22 -0.55 8.43 8.33 1h4hA1 GLY 185 HA2 -0.22 0.20 0.81 -0.51 4.01 4.29 1h4hA1 GLY 185 HA3 -0.94 -0.03 0.13 -0.51 4.01 2.66 1h4hA1 TYR 186 H 0.10 0.83 0.03 -0.55 8.29 8.70 1h4hA1 TYR 186 HA -0.00 0.31 0.95 -0.75 4.56 5.06 1h4hA1 TYR 186 HB2 0.01 -0.05 -0.28 -0.04 3.06 2.70 1h4hA1 TYR 186 HB3 -0.01 -0.06 -0.04 -0.04 2.98 2.82 1h4hA1 TYR 186 HD2 0.02 -0.05 -0.05 -0.04 7.15 7.04 1h4hA1 TYR 186 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1h4hA1 GLN 187 H -0.24 0.54 0.12 -0.55 8.47 8.34 1h4hA1 GLN 187 HA -0.14 0.22 0.42 -0.75 4.36 4.10 1h4hA1 GLN 187 HB2 -0.28 0.02 -0.48 -0.04 2.15 1.37 1h4hA1 GLN 187 HB3 -0.14 -0.04 0.18 -0.04 2.02 1.97 1h4hA1 GLN 187 HG2 -0.26 0.01 0.08 -0.04 2.40 2.20 1h4hA1 GLN 187 HG3 -0.77 0.06 0.10 -0.04 2.39 1.75 1h4hA1 GLN 187 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 1h4hA1 GLN 187 HE22 -0.22 -0.00 0.01 -0.04 7.69 7.44 1h4hA1 SER 188 H 0.13 0.20 -0.06 -0.55 8.46 8.19 1h4hA1 SER 188 HA 0.07 0.12 0.59 -0.75 4.49 4.52 1h4hA1 SER 188 HB2 0.17 -0.10 0.02 -0.04 3.95 4.00 1h4hA1 SER 188 HB3 0.14 0.19 -0.31 -0.04 3.93 3.91 1h4hA1 SER 189 H 0.01 0.24 0.08 -0.55 8.46 8.24 1h4hA1 SER 189 HA -0.31 0.19 0.63 -0.75 4.49 4.24 1h4hA1 SER 189 HB2 -0.16 0.04 0.11 -0.04 3.95 3.90 1h4hA1 SER 189 HB3 -0.25 0.18 0.31 -0.04 3.93 4.13 1h4hA1 GLY 190 H -1.27 0.59 0.37 -0.55 8.43 7.57 1h4hA1 GLY 190 HA2 -0.60 0.09 0.29 -0.51 4.01 3.28 1h4hA1 GLY 190 HA3 -1.06 -0.01 0.84 -0.51 4.01 3.28 1h4hA1 SER 191 H -0.49 0.62 0.19 -0.55 8.46 8.22 1h4hA1 SER 191 HA -0.18 0.21 0.66 -0.75 4.49 4.42 1h4hA1 SER 191 HB2 -0.09 0.10 0.23 -0.04 3.95 4.15 1h4hA1 SER 191 HB3 -0.23 -0.00 -0.12 -0.04 3.93 3.53 1h4hA1 ALA 192 H 0.10 0.68 0.34 -0.55 8.40 8.97 1h4hA1 ALA 192 HA 0.16 0.27 0.72 -0.75 4.34 4.74 1h4hA1 ALA 192 HB3 0.38 0.00 -0.07 -0.04 1.41 1.68 1h4hA1 ASN 193 H 0.10 0.59 0.27 -0.55 8.53 8.95 1h4hA1 ASN 193 HA -0.02 0.18 1.04 -0.75 4.76 5.20 1h4hA1 ASN 193 HB2 0.04 0.03 0.06 -0.04 2.88 2.97 1h4hA1 ASN 193 HB3 0.10 -0.04 0.25 -0.04 2.79 3.06 1h4hA1 ASN 193 HD21 0.08 0.03 -0.07 -0.04 7.03 7.04 1h4hA1 ASN 193 HD22 0.08 -0.02 0.00 -0.04 7.74 7.76 1h4hA1 VAL 194 H -0.32 0.72 0.27 -0.55 8.24 8.37 1h4hA1 VAL 194 HA -0.27 0.08 0.87 -0.75 4.13 4.06 1h4hA1 VAL 194 HB -1.13 0.12 0.32 -0.04 2.12 1.39 1h4hA1 VAL 194 HG13 -0.32 -0.00 -0.03 -0.04 0.97 0.58 1h4hA1 VAL 194 HG23 -0.53 -0.01 -0.11 -0.04 0.95 0.26 1h4hA1 TYR 195 H -0.45 0.29 0.24 -0.55 8.29 7.83 1h4hA1 TYR 195 HA -0.07 0.14 0.80 -0.75 4.56 4.68 1h4hA1 TYR 195 HB2 0.01 -0.02 0.11 -0.04 3.06 3.13 1h4hA1 TYR 195 HB3 -0.01 -0.03 -0.00 -0.04 2.98 2.90 1h4hA1 TYR 195 HD2 -0.00 0.01 -0.15 -0.04 7.15 6.97 1h4hA1 TYR 195 HE2 -0.00 -0.00 -0.24 -0.04 6.85 6.56 1h4hA1 SER 196 H -0.39 0.44 0.03 -0.55 8.46 7.99 1h4hA1 SER 196 HA -0.02 0.05 0.52 -0.75 4.49 4.28 1h4hA1 SER 196 HB2 0.15 0.14 -0.25 -0.04 3.95 3.95 1h4hA1 SER 196 HB3 -0.26 -0.08 -0.04 -0.04 3.93 3.51 1h4hA1 ASN 197 H -0.04 0.15 -0.00 -0.55 8.53 8.09 1h4hA1 ASN 197 HA 0.06 0.23 0.56 -0.75 4.76 4.85 1h4hA1 ASN 197 HB2 -0.03 0.09 0.13 -0.04 2.88 3.03 1h4hA1 ASN 197 HB3 -0.10 0.04 -0.22 -0.04 2.79 2.47 1h4hA1 ASN 197 HD21 0.18 0.27 0.22 -0.04 7.03 7.66 1h4hA1 ASN 197 HD22 0.12 0.46 0.19 -0.04 7.74 8.47 1h4hA1 THR 198 H 0.09 0.54 0.30 -0.55 8.28 8.66 1h4hA1 THR 198 HA 0.20 0.18 1.11 -0.75 4.39 5.12 1h4hA1 THR 198 HB 0.09 -0.07 0.14 -0.04 4.32 4.44 1h4hA1 THR 198 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 1h4hA1 LEU 199 H 0.41 0.20 0.22 -0.55 8.37 8.65 1h4hA1 LEU 199 HA 0.14 0.18 0.92 -0.75 4.35 4.84 1h4hA1 LEU 199 HB2 0.21 -0.00 0.08 -0.04 1.64 1.89 1h4hA1 LEU 199 HB3 0.14 -0.00 0.18 -0.04 1.64 1.91 1h4hA1 LEU 199 HG 0.07 0.02 -0.30 -0.04 1.64 1.38 1h4hA1 LEU 199 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1h4hA1 LEU 199 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1h4hA1 ARG 200 H 0.08 0.72 0.38 -0.55 8.46 9.09 1h4hA1 ARG 200 HA 0.06 0.34 0.60 -0.75 4.34 4.58 1h4hA1 ARG 200 HB2 0.05 0.01 0.02 -0.04 1.90 1.94 1h4hA1 ARG 200 HB3 0.04 -0.17 -0.28 -0.04 1.80 1.35 1h4hA1 ARG 200 HG2 0.05 0.12 -0.60 -0.04 1.67 1.19 1h4hA1 ARG 200 HG3 0.07 -0.03 -0.40 -0.04 1.67 1.26 1h4hA1 ARG 200 HD2 0.05 -0.07 -0.15 -0.04 3.22 3.01 1h4hA1 ARG 200 HD3 0.03 -0.06 -0.13 -0.04 3.22 3.02 1h4hA1 ILE 201 H 0.04 0.65 0.03 -0.55 8.25 8.43 1h4hA1 ILE 201 HA 0.06 0.28 0.96 -0.75 4.18 4.72 1h4hA1 ILE 201 HB 0.06 0.03 0.11 -0.04 1.89 2.05 1h4hA1 ILE 201 HG12 0.14 0.00 -0.08 -0.04 1.49 1.52 1h4hA1 ILE 201 HG13 0.09 -0.13 -0.40 -0.04 1.21 0.74 1h4hA1 ILE 201 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1h4hA1 ILE 201 HD13 0.18 -0.00 -0.07 -0.04 0.88 0.94 1h4hA1 ASN 202 H 0.03 0.74 0.18 -0.55 8.53 8.93 1h4hA1 ASN 202 HA 0.01 -0.06 0.38 -0.75 4.76 4.34 1h4hA1 ASN 202 HB2 0.02 0.19 -0.23 -0.04 2.88 2.83 1h4hA1 ASN 202 HB3 0.01 -0.00 0.24 -0.04 2.79 3.00 1h4hA1 ASN 202 HD21 0.01 0.15 0.08 -0.04 7.03 7.24 1h4hA1 ASN 202 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 1h4hA1 GLY 203 H 0.02 0.05 -0.39 -0.55 8.43 7.56 1h4hA1 GLY 203 HA2 0.02 -0.05 0.21 -0.51 4.01 3.68 1h4hA1 GLY 203 HA3 0.02 0.12 0.33 -0.51 4.01 3.97 1h4hA1 ASN 204 H 0.03 0.50 -0.51 -0.55 8.53 7.99 1h4hA1 ASN 204 HA 0.03 0.20 0.90 -0.75 4.76 5.13 1h4hA1 ASN 204 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 1h4hA1 ASN 204 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1h4hA1 ASN 204 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1h4hA1 ASN 204 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 1h4hA1 PRO 205 HA 0.07 0.23 0.63 -0.51 4.44 4.86 1h4hA1 PRO 205 HB2 0.07 0.07 0.06 -0.04 2.28 2.45 1h4hA1 PRO 205 HB3 0.09 -0.04 0.11 -0.04 2.02 2.14 1h4hA1 PRO 205 HG2 0.05 0.02 0.11 -0.04 2.03 2.16 1h4hA1 PRO 205 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1h4hA1 PRO 205 HD2 0.03 0.07 0.24 -0.04 3.68 3.99 1h4hA1 PRO 205 HD3 0.04 0.34 0.33 -0.04 3.65 4.32 1h4hA1 LEU 206 H 0.04 0.34 0.32 -0.55 8.37 8.53 1h4hA1 LEU 206 HA -0.05 0.04 0.28 -0.75 4.35 3.87 1h4hA1 LEU 206 HB2 -0.14 -0.01 0.14 -0.04 1.64 1.59 1h4hA1 LEU 206 HB3 -0.45 -0.05 0.14 -0.04 1.64 1.24 1h4hA1 LEU 206 HG -0.26 0.02 0.01 -0.04 1.64 1.36 1h4hA1 LEU 206 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1h4hA1 LEU 206 HD23 -0.73 -0.02 -0.08 -0.04 0.89 0.02 1h4hA1 SER 207 H -0.08 0.20 0.09 -0.55 8.46 8.12 1h4hA1 SER 207 HA -0.04 0.16 0.48 -0.75 4.49 4.34 1h4hA1 SER 207 HB2 -0.00 0.17 -0.12 -0.04 3.95 3.95 1h4hA1 SER 207 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.90