============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 6.155 27.632 125.388 -99.200 -91.000 PHE 10 1.000 3.281 37.586 131.282 -99.200 -91.000 TYR 25 0.840 18.116 48.465 131.178 -99.200 -91.000 PHE 36 1.000 32.184 43.363 136.650 -99.200 -91.000 TYR 43 0.840 32.790 31.917 143.463 -99.200 -91.000 PHE 49 1.000 26.055 29.680 139.403 -99.200 -91.000 TRP 80 1.040 11.695 17.095 140.363 -99.200 -91.000 TRP6 80 1.020 11.733 19.404 139.843 -99.200 -91.000 TRP 91 1.040 26.685 41.440 134.059 -99.200 -91.000 TRP6 91 1.020 28.869 41.226 133.174 -99.200 -91.000 HIS 96 0.900 24.893 35.570 123.116 -99.200 -91.000 HIS 97 0.900 20.011 37.234 128.075 -99.200 -91.000 HIS 103 0.900 19.254 37.297 131.795 -99.200 -91.000 TYR 104 0.840 21.705 43.051 128.095 -99.200 -91.000 TYR 121 0.840 13.726 22.748 131.640 -99.200 -91.000 PHE 133 1.000 14.602 34.006 141.445 -99.200 -91.000 TRP 135 1.040 7.438 39.116 135.265 -99.200 -91.000 TRP6 135 1.020 8.470 38.652 133.190 -99.200 -91.000 TYR 137 0.840 8.160 34.966 129.411 -99.200 -91.000 TYR 138 0.840 7.831 26.514 130.664 -99.200 -91.000 HIS 143 0.900 15.767 30.565 128.628 -99.200 -91.000 HIS 145 0.900 14.116 36.633 132.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ho5H1 LYS 38 HA -0.01 -0.03 0.19 -0.75 4.32 3.72 3ho5H1 LYS 38 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.84 3ho5H1 LYS 38 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.71 3ho5H1 LYS 38 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3ho5H1 LYS 38 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 3ho5H1 LYS 38 HD2 -0.02 0.00 -0.10 -0.04 1.69 1.53 3ho5H1 LYS 38 HD3 -0.01 0.01 -0.32 -0.04 1.68 1.32 3ho5H1 LYS 38 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 3ho5H1 LYS 38 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3ho5H1 LEU 39 H -0.01 0.19 0.01 -0.55 8.37 8.01 3ho5H1 LEU 39 HA -0.00 0.16 0.91 -0.75 4.35 4.67 3ho5H1 LEU 39 HB2 -0.03 -0.02 0.15 -0.04 1.64 1.70 3ho5H1 LEU 39 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3ho5H1 LEU 39 HG -0.03 -0.04 -0.17 -0.04 1.64 1.36 3ho5H1 LEU 39 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 3ho5H1 LEU 39 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.78 3ho5H1 THR 40 H 0.01 0.19 0.00 -0.55 8.28 7.93 3ho5H1 THR 40 HA 0.02 0.15 0.70 -0.75 4.39 4.51 3ho5H1 THR 40 HB 0.02 0.08 -0.05 -0.04 4.32 4.32 3ho5H1 THR 40 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 3ho5H1 PRO 41 HA 0.08 0.07 0.36 -0.51 4.44 4.44 3ho5H1 PRO 41 HB2 0.12 0.03 -0.24 -0.04 2.28 2.15 3ho5H1 PRO 41 HB3 0.11 -0.06 -0.15 -0.04 2.02 1.89 3ho5H1 PRO 41 HG2 0.06 0.01 -0.00 -0.04 2.03 2.06 3ho5H1 PRO 41 HG3 0.07 0.03 0.03 -0.04 2.03 2.13 3ho5H1 PRO 41 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 3ho5H1 PRO 41 HD3 0.05 0.23 0.20 -0.04 3.65 4.08 3ho5H1 LEU 42 H 0.10 0.32 0.21 -0.55 8.37 8.45 3ho5H1 LEU 42 HA 0.06 0.05 0.51 -0.75 4.35 4.22 3ho5H1 LEU 42 HB2 0.12 -0.03 0.17 -0.04 1.64 1.85 3ho5H1 LEU 42 HB3 0.17 0.11 -0.03 -0.04 1.64 1.85 3ho5H1 LEU 42 HG 0.02 -0.00 -0.05 -0.04 1.64 1.57 3ho5H1 LEU 42 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 3ho5H1 LEU 42 HD23 0.01 0.02 -0.15 -0.04 0.89 0.72 3ho5H1 ALA 43 H 0.03 0.09 0.13 -0.55 8.40 8.11 3ho5H1 ALA 43 HA 0.01 0.08 0.59 -0.75 4.34 4.27 3ho5H1 ALA 43 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3ho5H1 TYR 44 H -0.08 0.10 0.12 -0.55 8.29 7.87 3ho5H1 TYR 44 HA -1.11 0.04 0.44 -0.75 4.56 3.18 3ho5H1 TYR 44 HB2 -0.49 -0.00 0.10 -0.04 3.06 2.62 3ho5H1 TYR 44 HB3 -0.24 -0.01 0.11 -0.04 2.98 2.80 3ho5H1 TYR 44 HD2 -0.44 0.00 -0.11 -0.04 7.15 6.57 3ho5H1 TYR 44 HE2 -0.06 -0.11 -0.15 -0.04 6.85 6.49 3ho5H1 LYS 45 H -0.56 0.36 0.24 -0.55 8.42 7.90 3ho5H1 LYS 45 HA -0.22 0.21 0.32 -0.75 4.32 3.87 3ho5H1 LYS 45 HB2 -0.27 0.15 -0.04 -0.04 1.87 1.68 3ho5H1 LYS 45 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.83 3ho5H1 LYS 45 HG2 -1.91 -0.09 -0.14 -0.04 1.46 -0.71 3ho5H1 LYS 45 HG3 -0.46 -0.05 -0.06 -0.04 1.46 0.86 3ho5H1 LYS 45 HD2 -0.03 -0.09 0.06 -0.04 1.69 1.59 3ho5H1 LYS 45 HD3 -0.41 0.20 0.14 -0.04 1.68 1.58 3ho5H1 LYS 45 HE2 -0.25 -0.05 0.08 -0.04 2.99 2.72 3ho5H1 LYS 45 HE3 -0.09 -0.08 0.03 -0.04 2.99 2.81 3ho5H1 GLN 46 H -0.02 0.35 -0.33 -0.55 8.47 7.93 3ho5H1 GLN 46 HA -0.13 0.11 0.74 -0.75 4.36 4.33 3ho5H1 GLN 46 HB2 -0.05 -0.01 -0.06 -0.04 2.15 1.99 3ho5H1 GLN 46 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 3ho5H1 GLN 46 HG2 -0.13 0.08 -0.23 -0.04 2.40 2.07 3ho5H1 GLN 46 HG3 -0.16 0.01 0.01 -0.04 2.39 2.21 3ho5H1 GLN 46 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 3ho5H1 GLN 46 HE22 -0.08 0.03 -0.04 -0.04 7.69 7.56 3ho5H1 PHE 47 H -0.64 0.20 0.14 -0.55 8.34 7.49 3ho5H1 PHE 47 HA -0.25 0.34 1.07 -0.75 4.62 5.03 3ho5H1 PHE 47 HB2 -0.81 0.11 -0.07 -0.04 3.15 2.33 3ho5H1 PHE 47 HB3 -0.58 -0.11 -0.06 -0.04 3.06 2.27 3ho5H1 PHE 47 HD2 0.13 0.19 -0.09 -0.04 7.28 7.47 3ho5H1 PHE 47 HE2 0.07 -0.02 -0.21 -0.04 7.38 7.18 3ho5H1 PHE 47 HZ 0.04 -0.03 -0.09 -0.04 7.32 7.20 3ho5H1 ILE 48 H -0.20 0.63 0.25 -0.55 8.25 8.37 3ho5H1 ILE 48 HA 0.02 -0.05 0.65 -0.75 4.18 4.05 3ho5H1 ILE 48 HB -0.03 0.00 0.08 -0.04 1.89 1.90 3ho5H1 ILE 48 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.36 3ho5H1 ILE 48 HG13 -0.06 -0.08 -0.56 -0.04 1.21 0.47 3ho5H1 ILE 48 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3ho5H1 ILE 48 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 3ho5H1 PRO 49 HA 0.10 0.03 0.38 -0.51 4.44 4.43 3ho5H1 PRO 49 HB2 0.18 -0.07 -0.12 -0.04 2.28 2.23 3ho5H1 PRO 49 HB3 0.13 0.08 0.08 -0.04 2.02 2.27 3ho5H1 PRO 49 HG2 0.41 -0.12 -0.04 -0.04 2.03 2.24 3ho5H1 PRO 49 HG3 0.21 0.32 0.05 -0.04 2.03 2.56 3ho5H1 PRO 49 HD2 0.46 0.10 0.40 -0.04 3.68 4.60 3ho5H1 PRO 49 HD3 0.20 0.19 0.25 -0.04 3.65 4.24 3ho5H1 ASN 50 H 0.08 0.11 0.11 -0.55 8.53 8.29 3ho5H1 ASN 50 HA -0.00 0.28 0.50 -0.75 4.76 4.78 3ho5H1 ASN 50 HB2 -0.06 -0.01 0.21 -0.04 2.88 2.98 3ho5H1 ASN 50 HB3 0.01 -0.04 0.23 -0.04 2.79 2.95 3ho5H1 ASN 50 HD21 -0.14 -0.02 0.06 -0.04 7.03 6.88 3ho5H1 ASN 50 HD22 -0.08 -0.01 0.08 -0.04 7.74 7.68 3ho5H1 VAL 51 H 0.52 0.78 -0.38 -0.55 8.24 8.61 3ho5H1 VAL 51 HA 0.25 0.11 0.59 -0.75 4.13 4.33 3ho5H1 VAL 51 HB 0.07 -0.13 0.06 -0.04 2.12 2.08 3ho5H1 VAL 51 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.89 3ho5H1 VAL 51 HG23 0.16 -0.01 -0.28 -0.04 0.95 0.78 3ho5H1 ALA 52 H 0.00 0.07 0.08 -0.55 8.40 8.01 3ho5H1 ALA 52 HA -0.37 0.11 0.43 -0.75 4.34 3.77 3ho5H1 ALA 52 HB3 -0.19 -0.01 0.06 -0.04 1.41 1.24 3ho5H1 GLU 53 H -1.06 0.12 0.12 -0.55 8.60 7.24 3ho5H1 GLU 53 HA -1.88 0.18 0.31 -0.75 4.29 2.15 3ho5H1 GLU 53 HB2 -2.48 0.04 0.06 -0.04 2.09 -0.33 3ho5H1 GLU 53 HB3 -0.80 -0.08 0.07 -0.04 1.99 1.14 3ho5H1 GLU 53 HG2 -0.34 0.07 -0.26 -0.04 2.34 1.77 3ho5H1 GLU 53 HG3 -0.46 0.07 -0.07 -0.04 2.34 1.85 3ho5H1 LYS 54 H -0.38 0.00 -0.24 -0.55 8.42 7.25 3ho5H1 LYS 54 HA -0.15 0.49 0.21 -0.75 4.32 4.12 3ho5H1 LYS 54 HB2 -0.13 -0.02 -0.08 -0.04 1.87 1.59 3ho5H1 LYS 54 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 3ho5H1 LYS 54 HG2 -0.25 -0.13 -0.03 -0.04 1.46 1.01 3ho5H1 LYS 54 HG3 -0.13 0.00 -0.01 -0.04 1.46 1.28 3ho5H1 LYS 54 HD2 0.01 -0.18 0.04 -0.04 1.69 1.51 3ho5H1 LYS 54 HD3 -0.07 0.21 -0.12 -0.04 1.68 1.65 3ho5H1 LYS 54 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 3ho5H1 LYS 54 HE3 -0.15 -0.09 -0.03 -0.04 2.99 2.68 3ho5H1 THR 55 H -0.20 0.28 -0.59 -0.55 8.28 7.22 3ho5H1 THR 55 HA -0.06 0.12 0.47 -0.75 4.39 4.18 3ho5H1 THR 55 HB -0.02 -0.08 0.10 -0.04 4.32 4.27 3ho5H1 THR 55 HG23 -0.07 -0.02 -0.02 -0.04 1.22 1.07 3ho5H1 LEU 56 H -0.02 0.14 0.13 -0.55 8.37 8.08 3ho5H1 LEU 56 HA -0.01 0.09 0.30 -0.75 4.35 3.97 3ho5H1 LEU 56 HB2 -0.00 -0.05 0.15 -0.04 1.64 1.70 3ho5H1 LEU 56 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 3ho5H1 LEU 56 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 3ho5H1 LEU 56 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 3ho5H1 LEU 56 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3ho5H1 GLY 57 H 0.01 -0.04 -0.21 -0.55 8.43 7.64 3ho5H1 GLY 57 HA2 0.04 0.13 0.44 -0.51 4.01 4.11 3ho5H1 GLY 57 HA3 0.05 -0.05 0.23 -0.51 4.01 3.73 3ho5H1 ALA 58 H 0.01 0.06 -0.59 -0.55 8.40 7.34 3ho5H1 ALA 58 HA 0.17 0.38 0.88 -0.75 4.34 5.01 3ho5H1 ALA 58 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 3ho5H1 SER 59 H -0.10 0.51 0.17 -0.55 8.46 8.50 3ho5H1 SER 59 HA 0.05 0.14 0.68 -0.75 4.49 4.61 3ho5H1 SER 59 HB2 -0.04 0.05 -0.07 -0.04 3.95 3.85 3ho5H1 SER 59 HB3 0.05 0.06 -0.12 -0.04 3.93 3.88 3ho5H1 GLY 60 H -0.04 0.32 -0.15 -0.55 8.43 8.01 3ho5H1 GLY 60 HA2 -0.02 0.02 0.11 -0.51 4.01 3.60 3ho5H1 GLY 60 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.75 3ho5H1 ARG 61 H -0.01 0.05 0.10 -0.55 8.46 8.05 3ho5H1 ARG 61 HA 0.00 0.03 0.39 -0.75 4.34 4.01 3ho5H1 ARG 61 HB2 0.00 -0.04 0.08 -0.04 1.90 1.90 3ho5H1 ARG 61 HB3 0.03 0.11 -0.08 -0.04 1.80 1.82 3ho5H1 ARG 61 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 3ho5H1 ARG 61 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 3ho5H1 ARG 61 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 3ho5H1 ARG 61 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3ho5H1 TYR 62 H 0.13 0.08 0.13 -0.55 8.29 8.09 3ho5H1 TYR 62 HA 0.00 0.03 0.53 -0.75 4.56 4.36 3ho5H1 TYR 62 HB2 -0.01 0.07 0.06 -0.04 3.06 3.13 3ho5H1 TYR 62 HB3 -0.00 -0.01 0.13 -0.04 2.98 3.05 3ho5H1 TYR 62 HD2 0.03 0.03 -0.25 -0.04 7.15 6.91 3ho5H1 TYR 62 HE2 0.12 0.08 -0.17 -0.04 6.85 6.84 3ho5H1 GLU 63 H -0.27 0.11 0.17 -0.55 8.60 8.07 3ho5H1 GLU 63 HA -0.11 0.18 0.64 -0.75 4.29 4.24 3ho5H1 GLU 63 HB2 -0.12 -0.01 0.11 -0.04 2.09 2.03 3ho5H1 GLU 63 HB3 -0.09 0.00 0.04 -0.04 1.99 1.90 3ho5H1 GLU 63 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 3ho5H1 GLU 63 HG3 -0.05 0.18 -0.06 -0.04 2.34 2.37 3ho5H1 GLY 64 H -0.96 0.01 -0.05 -0.55 8.43 6.88 3ho5H1 GLY 64 HA2 -0.33 -0.00 0.24 -0.51 4.01 3.40 3ho5H1 GLY 64 HA3 -0.16 0.22 0.66 -0.51 4.01 4.22 3ho5H1 LYS 65 H 0.09 0.13 0.09 -0.55 8.42 8.17 3ho5H1 LYS 65 HA 0.24 0.04 0.36 -0.75 4.32 4.20 3ho5H1 LYS 65 HB2 0.20 0.00 0.09 -0.04 1.87 2.13 3ho5H1 LYS 65 HB3 0.09 -0.01 0.08 -0.04 1.79 1.90 3ho5H1 LYS 65 HG2 0.09 -0.00 -0.23 -0.04 1.46 1.28 3ho5H1 LYS 65 HG3 0.11 -0.01 0.03 -0.04 1.46 1.56 3ho5H1 LYS 65 HD2 -0.41 -0.01 -0.02 -0.04 1.69 1.21 3ho5H1 LYS 65 HD3 -0.13 0.02 0.01 -0.04 1.68 1.53 3ho5H1 LYS 65 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3ho5H1 LYS 65 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.83 3ho5H1 ILE 66 H 0.33 0.64 0.18 -0.55 8.25 8.85 3ho5H1 ILE 66 HA 0.16 0.04 0.92 -0.75 4.18 4.55 3ho5H1 ILE 66 HB 0.34 0.09 0.25 -0.04 1.89 2.53 3ho5H1 ILE 66 HG12 0.07 -0.06 -0.14 -0.04 1.49 1.32 3ho5H1 ILE 66 HG13 0.10 0.06 -0.14 -0.04 1.21 1.19 3ho5H1 ILE 66 HG23 0.12 -0.00 -0.31 -0.04 0.93 0.69 3ho5H1 ILE 66 HD13 0.03 0.05 -0.01 -0.04 0.88 0.91 3ho5H1 SER 67 H 0.16 0.12 0.02 -0.55 8.46 8.21 3ho5H1 SER 67 HA 0.38 0.18 0.60 -0.75 4.49 4.89 3ho5H1 SER 67 HB2 0.06 -0.05 0.12 -0.04 3.95 4.05 3ho5H1 SER 67 HB3 0.08 0.07 0.03 -0.04 3.93 4.07 3ho5H1 ARG 68 H 0.10 0.14 0.15 -0.55 8.46 8.30 3ho5H1 ARG 68 HA -1.37 0.15 0.34 -0.75 4.34 2.71 3ho5H1 ARG 68 HB2 0.03 -0.01 0.12 -0.04 1.90 2.00 3ho5H1 ARG 68 HB3 -0.13 -0.03 0.10 -0.04 1.80 1.70 3ho5H1 ARG 68 HG2 -0.36 0.03 -0.12 -0.04 1.67 1.19 3ho5H1 ARG 68 HG3 -0.84 0.05 0.04 -0.04 1.67 0.88 3ho5H1 ARG 68 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3ho5H1 ARG 68 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.14 3ho5H1 ASN 69 H -0.10 0.00 -0.17 -0.55 8.53 7.72 3ho5H1 ASN 69 HA -0.12 0.21 0.50 -0.75 4.76 4.60 3ho5H1 ASN 69 HB2 -0.04 -0.06 0.04 -0.04 2.88 2.78 3ho5H1 ASN 69 HB3 -0.03 0.03 0.13 -0.04 2.79 2.88 3ho5H1 ASN 69 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 3ho5H1 ASN 69 HD22 -0.03 0.00 0.01 -0.04 7.74 7.69 3ho5H1 SER 70 H -0.05 0.30 -0.61 -0.55 8.46 7.56 3ho5H1 SER 70 HA 0.02 0.16 0.52 -0.75 4.49 4.43 3ho5H1 SER 70 HB2 0.05 -0.08 0.15 -0.04 3.95 4.02 3ho5H1 SER 70 HB3 0.05 -0.06 0.03 -0.04 3.93 3.92 3ho5H1 GLU 71 H 0.03 0.14 0.19 -0.55 8.60 8.40 3ho5H1 GLU 71 HA 0.03 0.21 0.64 -0.75 4.29 4.41 3ho5H1 GLU 71 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 3ho5H1 GLU 71 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 3ho5H1 GLU 71 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 3ho5H1 GLU 71 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 3ho5H1 ARG 72 H 0.03 0.07 0.01 -0.55 8.46 8.02 3ho5H1 ARG 72 HA -0.01 0.13 0.47 -0.75 4.34 4.17 3ho5H1 ARG 72 HB2 0.03 -0.02 0.05 -0.04 1.90 1.93 3ho5H1 ARG 72 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 3ho5H1 ARG 72 HG2 -0.01 0.03 0.02 -0.04 1.67 1.68 3ho5H1 ARG 72 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 3ho5H1 ARG 72 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3ho5H1 ARG 72 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 3ho5H1 PHE 73 H 0.13 0.09 -0.71 -0.55 8.34 7.30 3ho5H1 PHE 73 HA -0.23 0.07 0.44 -0.75 4.62 4.15 3ho5H1 PHE 73 HB2 -0.11 0.13 -0.01 -0.04 3.15 3.11 3ho5H1 PHE 73 HB3 -0.10 0.24 -0.03 -0.04 3.06 3.12 3ho5H1 PHE 73 HD2 -0.41 0.03 -0.17 -0.04 7.28 6.69 3ho5H1 PHE 73 HE2 -0.89 -0.04 -0.06 -0.04 7.38 6.35 3ho5H1 PHE 73 HZ -0.25 -0.03 -0.05 -0.04 7.32 6.95 3ho5H1 LYS 74 H 0.02 0.28 -0.30 -0.55 8.42 7.87 3ho5H1 LYS 74 HA -0.15 0.13 0.43 -0.75 4.32 3.97 3ho5H1 LYS 74 HB2 -0.02 0.15 0.12 -0.04 1.87 2.08 3ho5H1 LYS 74 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 3ho5H1 LYS 74 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 3ho5H1 LYS 74 HG3 0.07 0.02 0.05 -0.04 1.46 1.56 3ho5H1 LYS 74 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3ho5H1 LYS 74 HD3 0.01 0.00 0.08 -0.04 1.68 1.73 3ho5H1 LYS 74 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3ho5H1 LYS 74 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 3ho5H1 GLU 75 H -0.11 0.11 -0.46 -0.55 8.60 7.60 3ho5H1 GLU 75 HA -0.09 0.04 0.44 -0.75 4.29 3.92 3ho5H1 GLU 75 HB2 -0.09 0.22 0.08 -0.04 2.09 2.25 3ho5H1 GLU 75 HB3 -0.08 -0.10 0.04 -0.04 1.99 1.82 3ho5H1 GLU 75 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.28 3ho5H1 GLU 75 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 3ho5H1 LEU 76 H -0.32 0.21 -0.43 -0.55 8.37 7.28 3ho5H1 LEU 76 HA -0.21 0.06 0.44 -0.75 4.35 3.88 3ho5H1 LEU 76 HB2 -0.75 0.15 0.03 -0.04 1.64 1.02 3ho5H1 LEU 76 HB3 -0.40 -0.12 -0.09 -0.04 1.64 0.99 3ho5H1 LEU 76 HG -0.31 0.02 -0.00 -0.04 1.64 1.31 3ho5H1 LEU 76 HD13 -0.77 -0.01 -0.07 -0.04 0.93 0.03 3ho5H1 LEU 76 HD23 -0.14 -0.00 -0.23 -0.04 0.89 0.48 3ho5H1 THR 77 H -0.18 0.35 0.26 -0.55 8.28 8.17 3ho5H1 THR 77 HA -0.20 0.20 0.84 -0.75 4.39 4.48 3ho5H1 THR 77 HB -0.12 0.09 -0.11 -0.04 4.32 4.14 3ho5H1 THR 77 HG23 -0.09 -0.01 0.03 -0.04 1.22 1.11 3ho5H1 PRO 78 HA -0.34 0.03 -0.00 -0.51 4.44 3.61 3ho5H1 PRO 78 HB2 -1.17 0.00 -0.09 -0.04 2.28 0.99 3ho5H1 PRO 78 HB3 -0.52 0.00 -0.04 -0.04 2.02 1.42 3ho5H1 PRO 78 HG2 -0.08 0.03 0.04 -0.04 2.03 1.98 3ho5H1 PRO 78 HG3 -0.19 0.04 0.01 -0.04 2.03 1.86 3ho5H1 PRO 78 HD2 -0.13 0.09 0.15 -0.04 3.68 3.75 3ho5H1 PRO 78 HD3 -0.18 0.22 0.21 -0.04 3.65 3.85 3ho5H1 ASN 79 H -0.38 0.48 0.18 -0.55 8.53 8.26 3ho5H1 ASN 79 HA -0.14 0.06 0.75 -0.75 4.76 4.67 3ho5H1 ASN 79 HB2 -0.02 0.17 0.19 -0.04 2.88 3.18 3ho5H1 ASN 79 HB3 0.03 -0.04 0.21 -0.04 2.79 2.95 3ho5H1 ASN 79 HD21 0.11 -0.01 0.01 -0.04 7.03 7.10 3ho5H1 ASN 79 HD22 0.13 0.05 -0.01 -0.04 7.74 7.87 3ho5H1 TYR 80 H 0.00 0.20 0.11 -0.55 8.29 8.05 3ho5H1 TYR 80 HA -0.03 0.23 0.78 -0.75 4.56 4.79 3ho5H1 TYR 80 HB2 -0.01 0.01 0.05 -0.04 3.06 3.08 3ho5H1 TYR 80 HB3 0.00 -0.00 0.14 -0.04 2.98 3.08 3ho5H1 TYR 80 HD2 -0.05 0.03 -0.05 -0.04 7.15 7.05 3ho5H1 TYR 80 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 3ho5H1 ASN 81 H 0.18 0.04 -0.27 -0.55 8.53 7.93 3ho5H1 ASN 81 HA 0.12 0.10 0.45 -0.75 4.76 4.67 3ho5H1 ASN 81 HB2 0.13 0.00 0.07 -0.04 2.88 3.04 3ho5H1 ASN 81 HB3 0.18 0.02 0.04 -0.04 2.79 2.99 3ho5H1 ASN 81 HD21 0.05 0.07 0.02 -0.04 7.03 7.13 3ho5H1 ASN 81 HD22 0.07 -0.00 0.00 -0.04 7.74 7.77 3ho5H1 PRO 82 HA 0.11 0.15 0.46 -0.51 4.44 4.64 3ho5H1 PRO 82 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 3ho5H1 PRO 82 HB3 0.06 0.05 0.14 -0.04 2.02 2.22 3ho5H1 PRO 82 HG2 0.05 0.00 0.04 -0.04 2.03 2.08 3ho5H1 PRO 82 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 3ho5H1 PRO 82 HD2 0.08 0.01 0.24 -0.04 3.68 3.97 3ho5H1 PRO 82 HD3 0.09 0.27 0.26 -0.04 3.65 4.22 3ho5H1 ASP 83 H 0.07 0.04 -0.40 -0.55 8.40 7.56 3ho5H1 ASP 83 HA 0.04 0.18 0.69 -0.75 4.63 4.79 3ho5H1 ASP 83 HB2 0.04 -0.02 -0.00 -0.04 2.71 2.69 3ho5H1 ASP 83 HB3 0.04 0.02 0.13 -0.04 2.70 2.84 3ho5H1 ILE 84 H 0.08 0.43 -0.43 -0.55 8.25 7.77 3ho5H1 ILE 84 HA -0.07 0.27 0.93 -0.75 4.18 4.55 3ho5H1 ILE 84 HB -0.02 0.03 -0.02 -0.04 1.89 1.84 3ho5H1 ILE 84 HG12 -0.03 0.06 -0.12 -0.04 1.49 1.36 3ho5H1 ILE 84 HG13 0.03 -0.20 -0.47 -0.04 1.21 0.53 3ho5H1 ILE 84 HG23 -0.57 0.00 -0.26 -0.04 0.93 0.07 3ho5H1 ILE 84 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 3ho5H1 ILE 85 H -0.10 0.47 0.14 -0.55 8.25 8.21 3ho5H1 ILE 85 HA 0.04 0.14 0.68 -0.75 4.18 4.28 3ho5H1 ILE 85 HB -0.05 -0.10 0.07 -0.04 1.89 1.77 3ho5H1 ILE 85 HG12 -0.01 0.00 -0.13 -0.04 1.49 1.31 3ho5H1 ILE 85 HG13 0.00 -0.03 -0.07 -0.04 1.21 1.08 3ho5H1 ILE 85 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 3ho5H1 ILE 85 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 3ho5H1 PHE 86 H 0.26 0.28 0.11 -0.55 8.34 8.44 3ho5H1 PHE 86 HA 0.03 0.13 0.92 -0.75 4.62 4.95 3ho5H1 PHE 86 HB2 0.05 0.06 0.08 -0.04 3.15 3.29 3ho5H1 PHE 86 HB3 0.05 -0.20 -0.10 -0.04 3.06 2.77 3ho5H1 PHE 86 HD2 0.05 -0.01 -0.19 -0.04 7.28 7.09 3ho5H1 PHE 86 HE2 0.03 0.08 -0.09 -0.04 7.38 7.36 3ho5H1 PHE 86 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.17 3ho5H1 LYS 87 H 0.09 0.86 0.28 -0.55 8.42 9.10 3ho5H1 LYS 87 HA 0.06 0.11 0.30 -0.75 4.32 4.04 3ho5H1 LYS 87 HB2 0.03 0.13 0.17 -0.04 1.87 2.15 3ho5H1 LYS 87 HB3 0.06 -0.12 0.23 -0.04 1.79 1.91 3ho5H1 LYS 87 HG2 0.04 -0.05 -0.10 -0.04 1.46 1.30 3ho5H1 LYS 87 HG3 0.03 0.06 0.01 -0.04 1.46 1.52 3ho5H1 LYS 87 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 3ho5H1 LYS 87 HD3 0.02 -0.06 0.04 -0.04 1.68 1.63 3ho5H1 LYS 87 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3ho5H1 LYS 87 HE3 0.01 0.05 -0.02 -0.04 2.99 3.00 3ho5H1 ASP 88 H 0.14 0.06 -0.11 -0.55 8.40 7.94 3ho5H1 ASP 88 HA 0.10 -0.20 0.35 -0.75 4.63 4.12 3ho5H1 ASP 88 HB2 0.12 0.07 -0.14 -0.04 2.71 2.72 3ho5H1 ASP 88 HB3 0.09 0.29 0.05 -0.04 2.70 3.09 3ho5H1 GLU 89 H 0.06 0.10 -0.06 -0.55 8.60 8.16 3ho5H1 GLU 89 HA 0.04 0.25 0.58 -0.75 4.29 4.41 3ho5H1 GLU 89 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 3ho5H1 GLU 89 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 3ho5H1 GLU 89 HG2 0.05 0.01 -0.20 -0.04 2.34 2.16 3ho5H1 GLU 89 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 3ho5H1 GLU 90 H 0.06 -0.05 -0.05 -0.55 8.60 8.02 3ho5H1 GLU 90 HA 0.04 0.18 0.38 -0.75 4.29 4.14 3ho5H1 GLU 90 HB2 0.07 -0.25 0.07 -0.04 2.09 1.94 3ho5H1 GLU 90 HB3 0.05 0.10 0.08 -0.04 1.99 2.17 3ho5H1 GLU 90 HG2 0.03 -0.01 0.07 -0.04 2.34 2.37 3ho5H1 GLU 90 HG3 0.05 0.10 0.05 -0.04 2.34 2.50 3ho5H1 ASN 91 H 0.06 0.10 -0.62 -0.55 8.53 7.53 3ho5H1 ASN 91 HA 0.06 0.09 0.24 -0.75 4.76 4.39 3ho5H1 ASN 91 HB2 0.04 0.10 -0.17 -0.04 2.88 2.81 3ho5H1 ASN 91 HB3 0.04 0.11 0.15 -0.04 2.79 3.05 3ho5H1 ASN 91 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 3ho5H1 ASN 91 HD22 0.03 0.01 0.06 -0.04 7.74 7.80 3ho5H1 THR 92 H 0.08 -0.22 -0.26 -0.55 8.28 7.32 3ho5H1 THR 92 HA 0.08 0.34 0.83 -0.75 4.39 4.88 3ho5H1 THR 92 HB 0.14 0.06 0.03 -0.04 4.32 4.51 3ho5H1 THR 92 HG23 0.07 0.09 -0.13 -0.04 1.22 1.21 3ho5H1 GLY 93 H 0.08 -0.06 0.02 -0.55 8.43 7.93 3ho5H1 GLY 93 HA2 0.04 0.03 0.27 -0.51 4.01 3.85 3ho5H1 GLY 93 HA3 0.06 0.27 0.54 -0.51 4.01 4.37 3ho5H1 ALA 94 H 0.15 -0.07 -0.14 -0.55 8.40 7.79 3ho5H1 ALA 94 HA 0.38 0.21 0.30 -0.75 4.34 4.47 3ho5H1 ALA 94 HB3 0.30 0.02 0.02 -0.04 1.41 1.70 3ho5H1 ASP 95 H 0.14 -0.06 -0.12 -0.55 8.40 7.81 3ho5H1 ASP 95 HA 0.20 -0.04 0.34 -0.75 4.63 4.37 3ho5H1 ASP 95 HB2 0.21 -0.02 -0.06 -0.04 2.71 2.80 3ho5H1 ASP 95 HB3 0.31 0.10 -0.20 -0.04 2.70 2.87 3ho5H1 ARG 96 H -0.07 0.14 -0.57 -0.55 8.46 7.41 3ho5H1 ARG 96 HA -0.62 0.14 0.50 -0.75 4.34 3.60 3ho5H1 ARG 96 HB2 -0.34 0.18 0.06 -0.04 1.90 1.75 3ho5H1 ARG 96 HB3 -0.66 -0.11 0.06 -0.04 1.80 1.05 3ho5H1 ARG 96 HG2 -1.68 0.14 0.01 -0.04 1.67 0.10 3ho5H1 ARG 96 HG3 -0.47 -0.23 -0.07 -0.04 1.67 0.86 3ho5H1 ARG 96 HD2 -0.19 -0.01 -0.01 -0.04 3.22 2.96 3ho5H1 ARG 96 HD3 -0.50 0.09 -0.10 -0.04 3.22 2.68 3ho5H1 LEU 97 H 0.00 0.25 -0.15 -0.55 8.37 7.92 3ho5H1 LEU 97 HA -0.17 0.09 0.24 -0.75 4.35 3.75 3ho5H1 LEU 97 HB2 0.03 0.03 0.14 -0.04 1.64 1.79 3ho5H1 LEU 97 HB3 -0.33 0.01 -0.10 -0.04 1.64 1.18 3ho5H1 LEU 97 HG -0.13 -0.00 -0.03 -0.04 1.64 1.43 3ho5H1 LEU 97 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.54 3ho5H1 LEU 97 HD23 -0.38 0.01 -0.29 -0.04 0.89 0.19 3ho5H1 MET 98 H -0.11 0.37 0.25 -0.55 8.47 8.43 3ho5H1 MET 98 HA 0.03 0.07 0.60 -0.75 4.52 4.47 3ho5H1 MET 98 HB2 0.05 -0.07 0.07 -0.04 2.15 2.17 3ho5H1 MET 98 HB3 0.09 0.08 -0.13 -0.04 2.03 2.03 3ho5H1 MET 98 HG2 -0.00 0.15 -0.09 -0.04 2.63 2.65 3ho5H1 MET 98 HG3 0.00 0.02 -0.15 -0.04 2.56 2.39 3ho5H1 MET 98 HE3 0.25 -0.01 -0.14 -0.04 2.10 2.16 3ho5H1 THR 99 H 0.01 0.56 0.32 -0.55 8.28 8.62 3ho5H1 THR 99 HA -0.05 0.18 0.64 -0.75 4.39 4.40 3ho5H1 THR 99 HB -0.02 -0.11 0.19 -0.04 4.32 4.34 3ho5H1 THR 99 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 3ho5H1 GLN 100 H -0.04 0.20 0.21 -0.55 8.47 8.29 3ho5H1 GLN 100 HA -0.04 0.13 0.44 -0.75 4.36 4.14 3ho5H1 GLN 100 HB2 -0.04 0.09 0.19 -0.04 2.15 2.35 3ho5H1 GLN 100 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.05 3ho5H1 GLN 100 HG2 -0.03 0.03 0.03 -0.04 2.40 2.40 3ho5H1 GLN 100 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.21 3ho5H1 GLN 100 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 3ho5H1 GLN 100 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.64 3ho5H1 ARG 101 H -0.03 0.06 -0.16 -0.55 8.46 7.78 3ho5H1 ARG 101 HA -0.05 0.11 0.46 -0.75 4.34 4.10 3ho5H1 ARG 101 HB2 -0.03 0.01 0.07 -0.04 1.90 1.91 3ho5H1 ARG 101 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 3ho5H1 ARG 101 HG2 -0.06 -0.01 -0.14 -0.04 1.67 1.41 3ho5H1 ARG 101 HG3 -0.06 0.02 0.05 -0.04 1.67 1.64 3ho5H1 ARG 101 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 3ho5H1 ARG 101 HD3 -0.01 0.21 0.02 -0.04 3.22 3.39 3ho5H1 CYS 102 H -0.01 0.08 -0.19 -0.55 8.50 7.84 3ho5H1 CYS 102 HA -0.01 0.05 0.35 -0.75 4.58 4.21 3ho5H1 CYS 102 HB2 0.06 -0.02 0.11 -0.04 2.97 3.08 3ho5H1 CYS 102 HB3 0.05 0.11 0.04 -0.04 2.97 3.13 3ho5H1 LYS 103 H -0.01 0.44 -0.33 -0.55 8.42 7.97 3ho5H1 LYS 103 HA 0.04 0.02 0.41 -0.75 4.32 4.03 3ho5H1 LYS 103 HB2 -0.02 0.22 0.18 -0.04 1.87 2.21 3ho5H1 LYS 103 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.67 3ho5H1 LYS 103 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 3ho5H1 LYS 103 HG3 -0.02 0.19 -0.11 -0.04 1.46 1.49 3ho5H1 LYS 103 HD2 -0.05 0.09 -0.08 -0.04 1.69 1.60 3ho5H1 LYS 103 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 3ho5H1 LYS 103 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 3ho5H1 LYS 103 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.85 3ho5H1 ASP 104 H -0.05 0.46 -0.07 -0.55 8.40 8.19 3ho5H1 ASP 104 HA -0.04 -0.02 0.29 -0.75 4.63 4.12 3ho5H1 ASP 104 HB2 -0.08 0.11 0.18 -0.04 2.71 2.87 3ho5H1 ASP 104 HB3 -0.06 0.00 0.04 -0.04 2.70 2.64 3ho5H1 LYS 105 H -0.21 0.45 -0.18 -0.55 8.42 7.92 3ho5H1 LYS 105 HA -0.26 0.21 0.43 -0.75 4.32 3.95 3ho5H1 LYS 105 HB2 -1.22 0.00 -0.02 -0.04 1.87 0.60 3ho5H1 LYS 105 HB3 -1.32 -0.05 -0.20 -0.04 1.79 0.18 3ho5H1 LYS 105 HG2 -0.30 0.17 0.01 -0.04 1.46 1.29 3ho5H1 LYS 105 HG3 -0.49 -0.06 -0.20 -0.04 1.46 0.67 3ho5H1 LYS 105 HD2 -0.24 -0.02 -0.20 -0.04 1.69 1.18 3ho5H1 LYS 105 HD3 -0.20 -0.02 -0.09 -0.04 1.68 1.32 3ho5H1 LYS 105 HE2 -0.12 -0.10 -0.00 -0.04 2.99 2.73 3ho5H1 LYS 105 HE3 -0.11 0.10 0.01 -0.04 2.99 2.95 3ho5H1 LEU 106 H -0.08 0.52 -0.20 -0.55 8.37 8.06 3ho5H1 LEU 106 HA 0.29 -0.00 0.40 -0.75 4.35 4.28 3ho5H1 LEU 106 HB2 0.27 0.13 0.10 -0.04 1.64 2.10 3ho5H1 LEU 106 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 3ho5H1 LEU 106 HG 0.08 -0.07 -0.08 -0.04 1.64 1.53 3ho5H1 LEU 106 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 3ho5H1 LEU 106 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.86 3ho5H1 ASN 107 H 0.02 0.79 -0.02 -0.55 8.53 8.77 3ho5H1 ASN 107 HA 0.04 -0.01 0.53 -0.75 4.76 4.57 3ho5H1 ASN 107 HB2 0.01 0.12 0.07 -0.04 2.88 3.03 3ho5H1 ASN 107 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 3ho5H1 ASN 107 HD21 0.04 -0.07 -0.04 -0.04 7.03 6.92 3ho5H1 ASN 107 HD22 0.02 0.01 -0.09 -0.04 7.74 7.64 3ho5H1 ALA 108 H -0.02 0.46 -0.24 -0.55 8.40 8.05 3ho5H1 ALA 108 HA -0.00 -0.00 0.53 -0.75 4.34 4.11 3ho5H1 ALA 108 HB3 -0.03 0.06 0.17 -0.04 1.41 1.57 3ho5H1 LEU 109 H 0.05 0.43 -0.21 -0.55 8.37 8.10 3ho5H1 LEU 109 HA 0.06 0.06 0.48 -0.75 4.35 4.19 3ho5H1 LEU 109 HB2 0.22 0.09 0.12 -0.04 1.64 2.03 3ho5H1 LEU 109 HB3 0.16 0.14 0.17 -0.04 1.64 2.07 3ho5H1 LEU 109 HG 0.08 -0.06 -0.18 -0.04 1.64 1.44 3ho5H1 LEU 109 HD13 0.08 0.02 -0.24 -0.04 0.93 0.74 3ho5H1 LEU 109 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 3ho5H1 ALA 110 H 0.05 0.47 -0.20 -0.55 8.40 8.17 3ho5H1 ALA 110 HA 0.04 -0.07 0.46 -0.75 4.34 4.02 3ho5H1 ALA 110 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 3ho5H1 ILE 111 H 0.02 0.38 -0.29 -0.55 8.25 7.81 3ho5H1 ILE 111 HA 0.02 0.01 0.38 -0.75 4.18 3.83 3ho5H1 ILE 111 HB 0.00 0.16 0.10 -0.04 1.89 2.11 3ho5H1 ILE 111 HG12 0.01 -0.08 0.04 -0.04 1.49 1.43 3ho5H1 ILE 111 HG13 0.02 0.16 0.16 -0.04 1.21 1.50 3ho5H1 ILE 111 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 3ho5H1 ILE 111 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 3ho5H1 SER 112 H 0.01 0.37 -0.17 -0.55 8.46 8.13 3ho5H1 SER 112 HA -0.04 0.05 0.49 -0.75 4.49 4.24 3ho5H1 SER 112 HB2 -0.06 -0.05 0.06 -0.04 3.95 3.86 3ho5H1 SER 112 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 3ho5H1 VAL 113 H 0.03 0.56 -0.13 -0.55 8.24 8.15 3ho5H1 VAL 113 HA -0.01 -0.00 0.52 -0.75 4.13 3.88 3ho5H1 VAL 113 HB 0.11 0.09 0.14 -0.04 2.12 2.41 3ho5H1 VAL 113 HG13 0.38 0.01 -0.29 -0.04 0.97 1.03 3ho5H1 VAL 113 HG23 0.15 0.03 -0.01 -0.04 0.95 1.08 3ho5H1 MET 114 H 0.05 0.45 -0.04 -0.55 8.47 8.38 3ho5H1 MET 114 HA 0.09 0.31 0.59 -0.75 4.52 4.76 3ho5H1 MET 114 HB2 0.03 0.10 0.17 -0.04 2.15 2.41 3ho5H1 MET 114 HB3 0.03 -0.09 0.04 -0.04 2.03 1.97 3ho5H1 MET 114 HG2 0.06 -0.04 0.08 -0.04 2.63 2.69 3ho5H1 MET 114 HG3 0.06 -0.01 0.21 -0.04 2.56 2.77 3ho5H1 MET 114 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.07 3ho5H1 ASN 115 H -0.03 0.17 -0.54 -0.55 8.53 7.58 3ho5H1 ASN 115 HA -0.03 0.05 0.58 -0.75 4.76 4.60 3ho5H1 ASN 115 HB2 -0.03 0.03 0.08 -0.04 2.88 2.91 3ho5H1 ASN 115 HB3 -0.07 0.07 0.14 -0.04 2.79 2.88 3ho5H1 ASN 115 HD21 -0.07 -0.06 -0.07 -0.04 7.03 6.79 3ho5H1 ASN 115 HD22 -0.10 0.04 -0.12 -0.04 7.74 7.53 3ho5H1 GLN 116 H -0.21 0.48 -0.04 -0.55 8.47 8.15 3ho5H1 GLN 116 HA -0.38 0.00 0.49 -0.75 4.36 3.72 3ho5H1 GLN 116 HB2 -0.55 0.07 0.14 -0.04 2.15 1.76 3ho5H1 GLN 116 HB3 -1.10 0.00 0.16 -0.04 2.02 1.03 3ho5H1 GLN 116 HG2 -1.59 -0.08 -0.05 -0.04 2.40 0.63 3ho5H1 GLN 116 HG3 -1.83 -0.02 -0.13 -0.04 2.39 0.37 3ho5H1 GLN 116 HE21 -0.20 -0.01 0.02 -0.04 6.97 6.74 3ho5H1 GLN 116 HE22 -0.35 -0.05 0.00 -0.04 7.69 7.25 3ho5H1 TRP 117 H -0.02 0.63 -0.08 -0.55 7.97 7.96 3ho5H1 TRP 117 HA 0.01 0.18 0.84 -0.75 4.62 4.89 3ho5H1 TRP 117 HB2 0.01 -0.04 0.09 -0.04 3.23 3.26 3ho5H1 TRP 117 HB3 0.01 -0.00 0.00 -0.04 3.23 3.19 3ho5H1 TRP 117 HD1 0.00 0.05 -0.01 -0.04 7.22 7.22 3ho5H1 TRP 117 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.10 3ho5H1 TRP 117 HE3 0.01 0.10 -0.02 -0.04 7.59 7.65 3ho5H1 TRP 117 HZ2 0.02 -0.03 0.00 -0.04 7.44 7.38 3ho5H1 TRP 117 HZ3 0.02 -0.03 -0.07 -0.04 7.13 7.00 3ho5H1 TRP 117 HH2 0.02 -0.05 -0.17 -0.04 7.19 6.96 3ho5H1 PRO 118 HA 0.07 0.18 0.63 -0.51 4.44 4.82 3ho5H1 PRO 118 HB2 0.06 -0.04 0.01 -0.04 2.28 2.27 3ho5H1 PRO 118 HB3 0.04 -0.00 0.11 -0.04 2.02 2.13 3ho5H1 PRO 118 HG2 0.05 -0.03 0.06 -0.04 2.03 2.07 3ho5H1 PRO 118 HG3 0.03 0.13 0.03 -0.04 2.03 2.18 3ho5H1 PRO 118 HD2 0.13 0.01 0.18 -0.04 3.68 3.96 3ho5H1 PRO 118 HD3 0.06 0.33 -0.08 -0.04 3.65 3.92 3ho5H1 GLY 119 H 0.06 0.17 0.20 -0.55 8.43 8.31 3ho5H1 GLY 119 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 3ho5H1 GLY 119 HA3 0.05 0.05 0.43 -0.51 4.01 4.04 3ho5H1 VAL 120 H 0.11 0.42 -0.30 -0.55 8.24 7.93 3ho5H1 VAL 120 HA 0.05 0.04 0.88 -0.75 4.13 4.34 3ho5H1 VAL 120 HB 0.24 0.24 -0.06 -0.04 2.12 2.50 3ho5H1 VAL 120 HG13 0.04 -0.08 -0.11 -0.04 0.97 0.78 3ho5H1 VAL 120 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.72 3ho5H1 LYS 121 H 0.04 0.04 0.17 -0.55 8.42 8.12 3ho5H1 LYS 121 HA 0.07 0.27 0.91 -0.75 4.32 4.82 3ho5H1 LYS 121 HB2 0.02 -0.10 -0.03 -0.04 1.87 1.72 3ho5H1 LYS 121 HB3 0.02 0.24 0.05 -0.04 1.79 2.06 3ho5H1 LYS 121 HG2 0.04 0.09 -0.05 -0.04 1.46 1.50 3ho5H1 LYS 121 HG3 0.04 -0.10 -0.36 -0.04 1.46 1.01 3ho5H1 LYS 121 HD2 0.03 -0.05 -0.12 -0.04 1.69 1.51 3ho5H1 LYS 121 HD3 0.03 0.03 -0.15 -0.04 1.68 1.55 3ho5H1 LYS 121 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3ho5H1 LYS 121 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.84 3ho5H1 LEU 122 H 0.03 0.30 0.25 -0.55 8.37 8.41 3ho5H1 LEU 122 HA 0.01 0.08 0.76 -0.75 4.35 4.45 3ho5H1 LEU 122 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 3ho5H1 LEU 122 HB3 -0.01 0.03 0.19 -0.04 1.64 1.81 3ho5H1 LEU 122 HG -0.08 0.02 -0.28 -0.04 1.64 1.26 3ho5H1 LEU 122 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3ho5H1 LEU 122 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3ho5H1 ARG 123 H -0.07 0.79 0.39 -0.55 8.46 9.02 3ho5H1 ARG 123 HA -0.14 0.27 0.97 -0.75 4.34 4.69 3ho5H1 ARG 123 HB2 -0.04 -0.07 -0.35 -0.04 1.90 1.40 3ho5H1 ARG 123 HB3 -0.07 -0.08 -0.35 -0.04 1.80 1.27 3ho5H1 ARG 123 HG2 -0.05 -0.07 -0.34 -0.04 1.67 1.17 3ho5H1 ARG 123 HG3 -0.05 0.05 -0.11 -0.04 1.67 1.51 3ho5H1 ARG 123 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 3ho5H1 ARG 123 HD3 -0.02 0.07 -0.18 -0.04 3.22 3.06 3ho5H1 VAL 124 H -0.23 1.00 0.41 -0.55 8.24 8.87 3ho5H1 VAL 124 HA -0.10 0.20 1.03 -0.75 4.13 4.50 3ho5H1 VAL 124 HB -0.47 -0.02 0.10 -0.04 2.12 1.69 3ho5H1 VAL 124 HG13 0.15 0.02 -0.21 -0.04 0.97 0.88 3ho5H1 VAL 124 HG23 -0.26 0.02 -0.18 -0.04 0.95 0.48 3ho5H1 THR 125 H -0.04 0.73 0.41 -0.55 8.28 8.83 3ho5H1 THR 125 HA 0.01 0.05 0.92 -0.75 4.39 4.62 3ho5H1 THR 125 HB -0.05 -0.05 0.00 -0.04 4.32 4.18 3ho5H1 THR 125 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.04 3ho5H1 GLU 126 H 0.01 0.34 0.36 -0.55 8.60 8.77 3ho5H1 GLU 126 HA 0.09 0.06 0.72 -0.75 4.29 4.40 3ho5H1 GLU 126 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 3ho5H1 GLU 126 HB3 -0.04 0.10 -0.07 -0.04 1.99 1.94 3ho5H1 GLU 126 HG2 -0.02 0.06 -0.34 -0.04 2.34 2.00 3ho5H1 GLU 126 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 3ho5H1 GLY 127 H 0.16 0.09 -0.03 -0.55 8.43 8.11 3ho5H1 GLY 127 HA2 0.20 0.21 0.83 -0.51 4.01 4.75 3ho5H1 GLY 127 HA3 0.22 0.26 0.50 -0.51 4.01 4.48 3ho5H1 TRP 128 H 0.36 0.42 0.21 -0.55 7.97 8.41 3ho5H1 TRP 128 HA 0.12 0.28 0.83 -0.75 4.62 5.09 3ho5H1 TRP 128 HB2 0.06 0.10 0.08 -0.04 3.23 3.43 3ho5H1 TRP 128 HB3 0.08 0.08 0.14 -0.04 3.23 3.50 3ho5H1 TRP 128 HD1 0.13 -0.13 -0.16 -0.04 7.22 7.02 3ho5H1 TRP 128 HE1 0.18 0.43 0.15 -0.04 10.20 10.91 3ho5H1 TRP 128 HE3 0.14 -0.05 -0.11 -0.04 7.59 7.53 3ho5H1 TRP 128 HZ2 0.11 0.01 0.05 -0.04 7.44 7.57 3ho5H1 TRP 128 HZ3 0.15 -0.04 -0.10 -0.04 7.13 7.09 3ho5H1 TRP 128 HH2 -0.01 -0.10 -0.04 -0.04 7.19 6.99 3ho5H1 ASP 129 H -0.54 0.37 0.03 -0.55 8.40 7.71 3ho5H1 ASP 129 HA -0.31 0.09 0.88 -0.75 4.63 4.54 3ho5H1 ASP 129 HB2 -0.06 0.13 -0.24 -0.04 2.71 2.49 3ho5H1 ASP 129 HB3 0.04 -0.03 -0.10 -0.04 2.70 2.57 3ho5H1 GLU 130 H -0.44 0.08 0.16 -0.55 8.60 7.86 3ho5H1 GLU 130 HA -0.45 0.25 0.83 -0.75 4.29 4.17 3ho5H1 GLU 130 HB2 -0.20 0.03 0.12 -0.04 2.09 2.00 3ho5H1 GLU 130 HB3 -0.81 0.08 -0.01 -0.04 1.99 1.20 3ho5H1 GLU 130 HG2 -0.33 -0.09 0.01 -0.04 2.34 1.89 3ho5H1 GLU 130 HG3 -0.16 0.04 -0.12 -0.04 2.34 2.07 3ho5H1 ASP 131 H -0.24 -0.07 0.13 -0.55 8.40 7.67 3ho5H1 ASP 131 HA -0.25 0.20 0.42 -0.75 4.63 4.25 3ho5H1 ASP 131 HB2 -0.71 -0.10 0.02 -0.04 2.71 1.87 3ho5H1 ASP 131 HB3 -0.78 0.12 0.06 -0.04 2.70 2.06 3ho5H1 GLY 132 H -0.08 -0.06 -0.32 -0.55 8.43 7.42 3ho5H1 GLY 132 HA2 -0.03 0.01 0.16 -0.51 4.01 3.64 3ho5H1 GLY 132 HA3 -0.09 0.23 0.57 -0.51 4.01 4.21 3ho5H1 HIS 133 H 0.06 -0.08 -0.13 -0.55 8.41 7.72 3ho5H1 HIS 133 HA -0.08 0.25 0.37 -0.75 4.63 4.41 3ho5H1 HIS 133 HB2 -0.19 -0.12 0.02 -0.04 3.26 2.94 3ho5H1 HIS 133 HB3 -0.30 0.04 0.14 -0.04 3.20 3.04 3ho5H1 HIS 133 HD2 -0.05 0.11 -0.22 -0.04 6.97 6.76 3ho5H1 HIS 133 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.66 3ho5H1 HIS 134 H 0.28 0.20 -0.68 -0.55 8.41 7.66 3ho5H1 HIS 134 HA 0.01 0.21 0.72 -0.75 4.63 4.82 3ho5H1 HIS 134 HB2 -0.36 -0.01 -0.09 -0.04 3.26 2.77 3ho5H1 HIS 134 HB3 -0.10 -0.16 0.12 -0.04 3.20 3.02 3ho5H1 HIS 134 HD2 -0.07 -0.18 -0.26 -0.04 6.97 6.42 3ho5H1 HIS 134 HE1 -0.61 0.02 -0.11 -0.04 7.75 7.00 3ho5H1 SER 135 H 0.10 0.03 0.07 -0.55 8.46 8.11 3ho5H1 SER 135 HA 0.05 0.18 0.41 -0.75 4.49 4.38 3ho5H1 SER 135 HB2 -0.02 0.01 0.04 -0.04 3.95 3.93 3ho5H1 SER 135 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 3ho5H1 GLU 136 H 0.02 0.16 0.11 -0.55 8.60 8.34 3ho5H1 GLU 136 HA 0.07 0.12 0.29 -0.75 4.29 4.01 3ho5H1 GLU 136 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 3ho5H1 GLU 136 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.90 3ho5H1 GLU 136 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 3ho5H1 GLU 136 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3ho5H1 GLU 137 H -0.12 0.02 -0.45 -0.55 8.60 7.50 3ho5H1 GLU 137 HA -0.51 0.21 0.77 -0.75 4.29 4.01 3ho5H1 GLU 137 HB2 -0.37 -0.04 0.06 -0.04 2.09 1.70 3ho5H1 GLU 137 HB3 -1.35 -0.02 0.08 -0.04 1.99 0.66 3ho5H1 GLU 137 HG2 -0.48 0.06 -0.05 -0.04 2.34 1.83 3ho5H1 GLU 137 HG3 -0.21 -0.04 -0.41 -0.04 2.34 1.64 3ho5H1 SER 138 H -0.04 0.35 -0.13 -0.55 8.46 8.09 3ho5H1 SER 138 HA -0.11 0.12 0.49 -0.75 4.49 4.23 3ho5H1 SER 138 HB2 -0.24 0.05 0.07 -0.04 3.95 3.79 3ho5H1 SER 138 HB3 -1.20 0.01 0.06 -0.04 3.93 2.75 3ho5H1 LEU 139 H -0.00 0.24 0.14 -0.55 8.37 8.19 3ho5H1 LEU 139 HA 0.15 0.15 0.50 -0.75 4.35 4.40 3ho5H1 LEU 139 HB2 0.01 0.02 -0.02 -0.04 1.64 1.62 3ho5H1 LEU 139 HB3 0.04 0.02 0.07 -0.04 1.64 1.72 3ho5H1 LEU 139 HG 0.03 -0.07 -0.01 -0.04 1.64 1.55 3ho5H1 LEU 139 HD13 0.04 0.07 -0.10 -0.04 0.93 0.90 3ho5H1 LEU 139 HD23 0.14 0.03 -0.13 -0.04 0.89 0.89 3ho5H1 HIS 140 H -0.15 0.02 -0.36 -0.55 8.41 7.37 3ho5H1 HIS 140 HA -0.06 0.23 0.68 -0.75 4.63 4.73 3ho5H1 HIS 140 HB2 -0.78 -0.11 0.00 -0.04 3.26 2.33 3ho5H1 HIS 140 HB3 -0.46 0.04 -0.04 -0.04 3.20 2.69 3ho5H1 HIS 140 HD2 -0.26 -0.11 -0.05 -0.04 6.97 6.51 3ho5H1 HIS 140 HE1 -0.04 -0.07 -0.43 -0.04 7.75 7.16 3ho5H1 TYR 141 H -0.12 0.31 -0.23 -0.55 8.29 7.69 3ho5H1 TYR 141 HA -0.06 0.18 0.39 -0.75 4.56 4.32 3ho5H1 TYR 141 HB2 0.28 0.13 0.04 -0.04 3.06 3.47 3ho5H1 TYR 141 HB3 0.15 -0.03 0.13 -0.04 2.98 3.18 3ho5H1 TYR 141 HD2 -0.01 0.13 -0.03 -0.04 7.15 7.20 3ho5H1 TYR 141 HE2 0.02 0.04 -0.16 -0.04 6.85 6.70 3ho5H1 GLU 142 H 0.25 0.05 -0.50 -0.55 8.60 7.86 3ho5H1 GLU 142 HA 0.31 0.22 0.92 -0.75 4.29 4.99 3ho5H1 GLU 142 HB2 0.06 0.00 0.16 -0.04 2.09 2.27 3ho5H1 GLU 142 HB3 0.07 0.26 0.06 -0.04 1.99 2.34 3ho5H1 GLU 142 HG2 0.14 -0.08 0.01 -0.04 2.34 2.36 3ho5H1 GLU 142 HG3 0.07 0.03 -0.09 -0.04 2.34 2.31 3ho5H1 GLY 143 H 0.35 0.29 -0.23 -0.55 8.43 8.29 3ho5H1 GLY 143 HA2 0.28 0.14 0.32 -0.51 4.01 4.24 3ho5H1 GLY 143 HA3 0.15 0.05 0.32 -0.51 4.01 4.02 3ho5H1 ARG 144 H 0.07 0.52 0.13 -0.55 8.46 8.63 3ho5H1 ARG 144 HA 0.05 0.09 0.91 -0.75 4.34 4.64 3ho5H1 ARG 144 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 3ho5H1 ARG 144 HB3 0.04 0.02 0.12 -0.04 1.80 1.94 3ho5H1 ARG 144 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.55 3ho5H1 ARG 144 HG3 0.04 0.00 -0.18 -0.04 1.67 1.49 3ho5H1 ARG 144 HD2 0.03 0.42 -0.13 -0.04 3.22 3.51 3ho5H1 ARG 144 HD3 0.02 -0.12 -0.37 -0.04 3.22 2.71 3ho5H1 ALA 145 H -0.08 0.12 0.02 -0.55 8.40 7.91 3ho5H1 ALA 145 HA -0.19 0.35 1.10 -0.75 4.34 4.84 3ho5H1 ALA 145 HB3 -0.71 -0.06 -0.14 -0.04 1.41 0.46 3ho5H1 VAL 146 H -0.31 0.71 0.40 -0.55 8.24 8.48 3ho5H1 VAL 146 HA 0.10 0.24 0.78 -0.75 4.13 4.50 3ho5H1 VAL 146 HB -0.01 0.01 0.04 -0.04 2.12 2.12 3ho5H1 VAL 146 HG13 0.11 0.01 -0.11 -0.04 0.97 0.93 3ho5H1 VAL 146 HG23 -0.15 -0.01 -0.04 -0.04 0.95 0.71 3ho5H1 ASP 147 H 0.11 0.59 0.34 -0.55 8.40 8.89 3ho5H1 ASP 147 HA 0.07 0.34 1.10 -0.75 4.63 5.38 3ho5H1 ASP 147 HB2 -0.10 -0.18 0.22 -0.04 2.71 2.62 3ho5H1 ASP 147 HB3 -0.39 0.03 0.00 -0.04 2.70 2.31 3ho5H1 ILE 148 H -0.06 0.70 0.39 -0.55 8.25 8.74 3ho5H1 ILE 148 HA -0.11 0.24 1.08 -0.75 4.18 4.63 3ho5H1 ILE 148 HB -0.12 0.09 0.09 -0.04 1.89 1.90 3ho5H1 ILE 148 HG12 -0.19 0.08 0.02 -0.04 1.49 1.35 3ho5H1 ILE 148 HG13 -0.19 -0.14 0.04 -0.04 1.21 0.88 3ho5H1 ILE 148 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.57 3ho5H1 ILE 148 HD13 -0.15 0.00 -0.11 -0.04 0.88 0.58 3ho5H1 THR 149 H -0.15 0.88 0.45 -0.55 8.28 8.91 3ho5H1 THR 149 HA -0.60 0.07 0.58 -0.75 4.39 3.69 3ho5H1 THR 149 HB -0.18 -0.08 0.19 -0.04 4.32 4.21 3ho5H1 THR 149 HG23 -0.26 -0.01 -0.07 -0.04 1.22 0.84 3ho5H1 THR 150 H 0.06 0.09 0.15 -0.55 8.28 8.02 3ho5H1 THR 150 HA -0.01 0.29 0.99 -0.75 4.39 4.90 3ho5H1 THR 150 HB -0.12 0.04 0.12 -0.04 4.32 4.31 3ho5H1 THR 150 HG23 -0.19 0.03 -0.06 -0.04 1.22 0.96 3ho5H1 SER 151 H -0.01 0.57 0.27 -0.55 8.46 8.74 3ho5H1 SER 151 HA -0.01 0.07 0.25 -0.75 4.49 4.04 3ho5H1 SER 151 HB2 0.00 0.07 0.02 -0.04 3.95 4.00 3ho5H1 SER 151 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 3ho5H1 ASP 152 H -0.05 0.03 -0.17 -0.55 8.40 7.66 3ho5H1 ASP 152 HA -0.02 0.18 0.48 -0.75 4.63 4.51 3ho5H1 ASP 152 HB2 -0.06 0.04 0.04 -0.04 2.71 2.70 3ho5H1 ASP 152 HB3 -0.05 0.07 0.05 -0.04 2.70 2.73 3ho5H1 ARG 153 H 0.00 0.22 -0.43 -0.55 8.46 7.71 3ho5H1 ARG 153 HA 0.15 0.02 0.25 -0.75 4.34 4.01 3ho5H1 ARG 153 HB2 0.00 0.21 0.13 -0.04 1.90 2.20 3ho5H1 ARG 153 HB3 0.06 -0.07 0.18 -0.04 1.80 1.92 3ho5H1 ARG 153 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 3ho5H1 ARG 153 HG3 0.02 0.14 -0.32 -0.04 1.67 1.46 3ho5H1 ARG 153 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 3ho5H1 ARG 153 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 3ho5H1 ASP 154 H -0.10 0.02 -0.12 -0.55 8.40 7.65 3ho5H1 ASP 154 HA -0.19 0.18 0.76 -0.75 4.63 4.62 3ho5H1 ASP 154 HB2 -0.18 0.12 -0.03 -0.04 2.71 2.57 3ho5H1 ASP 154 HB3 -0.30 -0.04 0.12 -0.04 2.70 2.44 3ho5H1 ARG 155 H -0.32 0.30 0.15 -0.55 8.46 8.03 3ho5H1 ARG 155 HA -1.63 0.12 0.32 -0.75 4.34 2.40 3ho5H1 ARG 155 HB2 -0.22 -0.01 0.11 -0.04 1.90 1.73 3ho5H1 ARG 155 HB3 -0.23 0.02 0.07 -0.04 1.80 1.62 3ho5H1 ARG 155 HG2 -0.17 0.13 0.01 -0.04 1.67 1.60 3ho5H1 ARG 155 HG3 -0.17 0.07 0.06 -0.04 1.67 1.60 3ho5H1 ARG 155 HD2 -0.08 0.00 0.01 -0.04 3.22 3.12 3ho5H1 ARG 155 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 3ho5H1 SER 156 H -0.27 0.09 -0.27 -0.55 8.46 7.46 3ho5H1 SER 156 HA -0.10 0.12 0.48 -0.75 4.49 4.24 3ho5H1 SER 156 HB2 -0.06 0.06 0.10 -0.04 3.95 4.00 3ho5H1 SER 156 HB3 -0.10 0.01 0.07 -0.04 3.93 3.87 3ho5H1 LYS 157 H -0.36 0.41 -0.39 -0.55 8.42 7.54 3ho5H1 LYS 157 HA -0.03 0.20 0.77 -0.75 4.32 4.50 3ho5H1 LYS 157 HB2 -0.45 0.14 0.09 -0.04 1.87 1.61 3ho5H1 LYS 157 HB3 -0.97 -0.01 0.03 -0.04 1.79 0.79 3ho5H1 LYS 157 HG2 -0.55 0.07 -0.03 -0.04 1.46 0.91 3ho5H1 LYS 157 HG3 -0.42 -0.07 -0.11 -0.04 1.46 0.82 3ho5H1 LYS 157 HD2 -0.77 -0.10 -0.00 -0.04 1.69 0.78 3ho5H1 LYS 157 HD3 -2.45 0.04 -0.02 -0.04 1.68 -0.80 3ho5H1 LYS 157 HE2 -0.69 0.05 -0.03 -0.04 2.99 2.28 3ho5H1 LYS 157 HE3 -0.78 0.06 -0.04 -0.04 2.99 2.20 3ho5H1 TYR 158 H -0.13 0.36 -0.17 -0.55 8.29 7.80 3ho5H1 TYR 158 HA -0.11 0.02 0.21 -0.75 4.56 3.93 3ho5H1 TYR 158 HB2 -0.15 0.13 0.08 -0.04 3.06 3.07 3ho5H1 TYR 158 HB3 -0.41 -0.01 -0.05 -0.04 2.98 2.47 3ho5H1 TYR 158 HD2 -0.11 0.02 -0.08 -0.04 7.15 6.93 3ho5H1 TYR 158 HE2 -0.08 -0.06 -0.01 -0.04 6.85 6.66 3ho5H1 GLY 159 H 0.18 0.20 -0.24 -0.55 8.43 8.02 3ho5H1 GLY 159 HA2 0.23 0.12 0.46 -0.51 4.01 4.31 3ho5H1 GLY 159 HA3 0.26 0.17 0.25 -0.51 4.01 4.18 3ho5H1 MET 160 H 0.21 0.22 -0.17 -0.55 8.47 8.19 3ho5H1 MET 160 HA 0.12 0.07 0.55 -0.75 4.52 4.51 3ho5H1 MET 160 HB2 0.23 0.02 0.09 -0.04 2.15 2.45 3ho5H1 MET 160 HB3 0.56 0.11 0.10 -0.04 2.03 2.76 3ho5H1 MET 160 HG2 0.05 0.04 -0.02 -0.04 2.63 2.66 3ho5H1 MET 160 HG3 -0.04 -0.03 -0.15 -0.04 2.56 2.30 3ho5H1 MET 160 HE3 0.03 0.05 0.04 -0.04 2.10 2.17 3ho5H1 LEU 161 H 0.28 0.37 -0.22 -0.55 8.37 8.25 3ho5H1 LEU 161 HA 0.28 0.06 0.42 -0.75 4.35 4.36 3ho5H1 LEU 161 HB2 0.28 0.00 -0.05 -0.04 1.64 1.83 3ho5H1 LEU 161 HB3 0.10 0.03 0.12 -0.04 1.64 1.86 3ho5H1 LEU 161 HG -0.05 0.02 -0.31 -0.04 1.64 1.26 3ho5H1 LEU 161 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.91 3ho5H1 LEU 161 HD23 -0.16 -0.02 -0.26 -0.04 0.89 0.41 3ho5H1 ALA 162 H 0.02 0.45 -0.27 -0.55 8.40 8.06 3ho5H1 ALA 162 HA -0.07 0.03 0.47 -0.75 4.34 4.01 3ho5H1 ALA 162 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 3ho5H1 ARG 163 H 0.05 0.32 -0.12 -0.55 8.46 8.15 3ho5H1 ARG 163 HA 0.02 0.04 0.45 -0.75 4.34 4.10 3ho5H1 ARG 163 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 3ho5H1 ARG 163 HB3 0.04 0.09 0.09 -0.04 1.80 1.97 3ho5H1 ARG 163 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 3ho5H1 ARG 163 HG3 0.00 -0.02 -0.24 -0.04 1.67 1.37 3ho5H1 ARG 163 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3ho5H1 ARG 163 HD3 0.02 -0.12 0.12 -0.04 3.22 3.19 3ho5H1 LEU 164 H 0.04 0.46 -0.28 -0.55 8.37 8.04 3ho5H1 LEU 164 HA 0.00 0.05 0.44 -0.75 4.35 4.08 3ho5H1 LEU 164 HB2 0.05 0.09 0.09 -0.04 1.64 1.83 3ho5H1 LEU 164 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 3ho5H1 LEU 164 HG -0.09 0.09 -0.01 -0.04 1.64 1.59 3ho5H1 LEU 164 HD13 -0.23 -0.03 -0.14 -0.04 0.93 0.50 3ho5H1 LEU 164 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 3ho5H1 ALA 165 H 0.03 0.32 -0.42 -0.55 8.40 7.79 3ho5H1 ALA 165 HA 0.21 0.04 0.57 -0.75 4.34 4.41 3ho5H1 ALA 165 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 3ho5H1 VAL 166 H 0.05 0.35 -0.19 -0.55 8.24 7.90 3ho5H1 VAL 166 HA 0.10 0.11 0.49 -0.75 4.13 4.08 3ho5H1 VAL 166 HB 0.03 0.15 0.21 -0.04 2.12 2.47 3ho5H1 VAL 166 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 3ho5H1 VAL 166 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 3ho5H1 GLU 167 H 0.04 0.48 -0.05 -0.55 8.60 8.52 3ho5H1 GLU 167 HA 0.02 0.07 0.46 -0.75 4.29 4.09 3ho5H1 GLU 167 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 3ho5H1 GLU 167 HB3 0.00 -0.03 0.02 -0.04 1.99 1.95 3ho5H1 GLU 167 HG2 0.01 0.15 0.06 -0.04 2.34 2.52 3ho5H1 GLU 167 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.24 3ho5H1 ALA 168 H 0.08 0.26 -0.42 -0.55 8.40 7.77 3ho5H1 ALA 168 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3ho5H1 ALA 168 HB3 0.11 0.06 0.12 -0.04 1.41 1.66 3ho5H1 GLY 169 H 0.06 0.27 -0.50 -0.55 8.43 7.72 3ho5H1 GLY 169 HA2 0.01 0.08 0.16 -0.51 4.01 3.75 3ho5H1 GLY 169 HA3 -0.06 0.10 0.72 -0.51 4.01 4.25 3ho5H1 PHE 170 H 0.18 0.29 0.07 -0.55 8.34 8.32 3ho5H1 PHE 170 HA 0.03 -0.04 0.51 -0.75 4.62 4.37 3ho5H1 PHE 170 HB2 0.02 0.18 0.05 -0.04 3.15 3.35 3ho5H1 PHE 170 HB3 0.04 -0.06 -0.04 -0.04 3.06 2.97 3ho5H1 PHE 170 HD2 0.01 0.15 -0.05 -0.04 7.28 7.35 3ho5H1 PHE 170 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 3ho5H1 PHE 170 HZ -0.00 -0.01 -0.12 -0.04 7.32 7.15 3ho5H1 ASP 171 H 0.20 0.11 0.37 -0.55 8.40 8.54 3ho5H1 ASP 171 HA 0.15 0.12 0.37 -0.75 4.63 4.52 3ho5H1 ASP 171 HB2 0.15 -0.14 0.04 -0.04 2.71 2.72 3ho5H1 ASP 171 HB3 0.13 0.45 0.03 -0.04 2.70 3.27 3ho5H1 TRP 172 H 0.34 0.20 -0.23 -0.55 7.97 7.74 3ho5H1 TRP 172 HA 0.11 0.28 0.50 -0.75 4.62 4.76 3ho5H1 TRP 172 HB2 0.07 0.06 -0.29 -0.04 3.23 3.02 3ho5H1 TRP 172 HB3 0.10 -0.16 -0.04 -0.04 3.23 3.08 3ho5H1 TRP 172 HD1 0.10 0.10 -0.08 -0.04 7.22 7.29 3ho5H1 TRP 172 HE1 0.13 0.47 -0.02 -0.04 10.20 10.73 3ho5H1 TRP 172 HE3 0.21 -0.03 -0.23 -0.04 7.59 7.50 3ho5H1 TRP 172 HZ2 -1.15 0.04 -0.07 -0.04 7.44 6.22 3ho5H1 TRP 172 HZ3 -0.05 -0.07 -0.12 -0.04 7.13 6.84 3ho5H1 TRP 172 HH2 -0.85 -0.03 -0.08 -0.04 7.19 6.19 3ho5H1 VAL 173 H -0.24 0.71 0.24 -0.55 8.24 8.41 3ho5H1 VAL 173 HA -0.14 0.21 1.09 -0.75 4.13 4.54 3ho5H1 VAL 173 HB -0.08 0.01 0.14 -0.04 2.12 2.15 3ho5H1 VAL 173 HG13 -0.10 0.03 -0.08 -0.04 0.97 0.78 3ho5H1 VAL 173 HG23 0.00 0.01 -0.25 -0.04 0.95 0.66 3ho5H1 TYR 174 H -0.11 0.76 0.33 -0.55 8.29 8.72 3ho5H1 TYR 174 HA -0.29 0.29 0.96 -0.75 4.56 4.77 3ho5H1 TYR 174 HB2 -1.51 0.03 -0.23 -0.04 3.06 1.31 3ho5H1 TYR 174 HB3 -0.23 -0.05 0.08 -0.04 2.98 2.73 3ho5H1 TYR 174 HD2 0.03 0.04 -0.27 -0.04 7.15 6.91 3ho5H1 TYR 174 HE2 0.07 0.06 -0.14 -0.04 6.85 6.79 3ho5H1 TYR 175 H 0.08 0.66 0.15 -0.55 8.29 8.63 3ho5H1 TYR 175 HA -0.19 0.07 0.74 -0.75 4.56 4.43 3ho5H1 TYR 175 HB2 -0.06 0.12 0.13 -0.04 3.06 3.21 3ho5H1 TYR 175 HB3 -0.13 -0.25 0.34 -0.04 2.98 2.90 3ho5H1 TYR 175 HD2 0.02 0.09 -0.30 -0.04 7.15 6.91 3ho5H1 TYR 175 HE2 0.12 0.03 -0.10 -0.04 6.85 6.86 3ho5H1 GLU 176 H -0.40 0.24 0.21 -0.55 8.60 8.10 3ho5H1 GLU 176 HA -1.28 0.05 0.24 -0.75 4.29 2.55 3ho5H1 GLU 176 HB2 -0.37 -0.01 0.05 -0.04 2.09 1.71 3ho5H1 GLU 176 HB3 -0.44 0.00 0.12 -0.04 1.99 1.64 3ho5H1 GLU 176 HG2 -0.13 -0.04 -0.17 -0.04 2.34 1.96 3ho5H1 GLU 176 HG3 -0.13 0.03 -0.14 -0.04 2.34 2.06 3ho5H1 SER 177 H -0.26 0.41 0.17 -0.55 8.46 8.23 3ho5H1 SER 177 HA 0.24 0.21 0.72 -0.75 4.49 4.91 3ho5H1 SER 177 HB2 0.05 -0.13 0.17 -0.04 3.95 4.00 3ho5H1 SER 177 HB3 0.01 0.13 -0.02 -0.04 3.93 4.00 3ho5H1 LYS 178 H 0.12 0.17 0.15 -0.55 8.42 8.31 3ho5H1 LYS 178 HA 0.29 0.13 0.52 -0.75 4.32 4.51 3ho5H1 LYS 178 HB2 0.03 0.01 0.00 -0.04 1.87 1.88 3ho5H1 LYS 178 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 3ho5H1 LYS 178 HG2 -0.07 -0.07 0.14 -0.04 1.46 1.43 3ho5H1 LYS 178 HG3 -0.10 0.04 0.05 -0.04 1.46 1.42 3ho5H1 LYS 178 HD2 -0.25 0.02 0.02 -0.04 1.69 1.44 3ho5H1 LYS 178 HD3 -0.39 0.01 -0.01 -0.04 1.68 1.25 3ho5H1 LYS 178 HE2 -0.70 0.02 -0.00 -0.04 2.99 2.27 3ho5H1 LYS 178 HE3 -1.31 0.00 -0.01 -0.04 2.99 1.63 3ho5H1 ALA 179 H 0.10 -0.01 -0.14 -0.55 8.40 7.81 3ho5H1 ALA 179 HA 0.20 0.12 0.37 -0.75 4.34 4.28 3ho5H1 ALA 179 HB3 0.13 -0.00 0.03 -0.04 1.41 1.52 3ho5H1 HIS 180 H -0.09 0.13 -0.32 -0.55 8.41 7.58 3ho5H1 HIS 180 HA -0.39 0.23 0.59 -0.75 4.63 4.30 3ho5H1 HIS 180 HB2 -0.13 0.06 -0.03 -0.04 3.26 3.12 3ho5H1 HIS 180 HB3 -0.08 0.06 -0.43 -0.04 3.20 2.71 3ho5H1 HIS 180 HD2 0.03 0.10 -0.52 -0.04 6.97 6.54 3ho5H1 HIS 180 HE1 0.02 0.03 -0.09 -0.04 7.75 7.66 3ho5H1 ILE 181 H -0.18 0.67 0.34 -0.55 8.25 8.54 3ho5H1 ILE 181 HA -0.24 0.07 1.08 -0.75 4.18 4.34 3ho5H1 ILE 181 HB -0.22 -0.01 0.09 -0.04 1.89 1.71 3ho5H1 ILE 181 HG12 -0.45 -0.02 -0.09 -0.04 1.49 0.89 3ho5H1 ILE 181 HG13 -0.29 0.06 -0.08 -0.04 1.21 0.86 3ho5H1 ILE 181 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.56 3ho5H1 ILE 181 HD13 -0.81 0.01 -0.13 -0.04 0.88 -0.10 3ho5H1 HIS 182 H 0.00 0.58 0.44 -0.55 8.41 8.88 3ho5H1 HIS 182 HA 0.11 0.22 1.04 -0.75 4.63 5.26 3ho5H1 HIS 182 HB2 0.26 -0.08 0.09 -0.04 3.26 3.49 3ho5H1 HIS 182 HB3 0.17 0.02 0.22 -0.04 3.20 3.56 3ho5H1 HIS 182 HD2 0.48 0.02 -0.30 -0.04 6.97 7.13 3ho5H1 HIS 182 HE1 -0.12 -0.18 -0.08 -0.04 7.75 7.33 3ho5H1 CYS 183 H -0.44 0.68 0.49 -0.55 8.50 8.69 3ho5H1 CYS 183 HA -0.21 0.33 1.09 -0.75 4.58 5.03 3ho5H1 CYS 183 HB2 -0.80 -0.05 0.10 -0.04 2.97 2.18 3ho5H1 CYS 183 HB3 -1.35 0.05 0.10 -0.04 2.97 1.73 3ho5H1 SER 184 H 0.12 0.56 0.34 -0.55 8.46 8.94 3ho5H1 SER 184 HA 0.05 0.27 0.82 -0.75 4.49 4.87 3ho5H1 SER 184 HB2 0.11 0.03 0.01 -0.04 3.95 4.07 3ho5H1 SER 184 HB3 0.11 -0.11 -0.18 -0.04 3.93 3.71 3ho5H1 VAL 185 H 0.11 0.33 0.25 -0.55 8.24 8.37 3ho5H1 VAL 185 HA 0.14 0.07 0.99 -0.75 4.13 4.57 3ho5H1 VAL 185 HB 0.02 0.02 0.12 -0.04 2.12 2.24 3ho5H1 VAL 185 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 3ho5H1 VAL 185 HG23 0.05 0.05 0.01 -0.04 0.95 1.02 3ho5H1 LYS 186 H 0.04 0.12 0.18 -0.55 8.42 8.20 3ho5H1 LYS 186 HA 0.03 0.36 0.62 -0.75 4.32 4.58 3ho5H1 LYS 186 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 3ho5H1 LYS 186 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 3ho5H1 LYS 186 HG2 0.02 -0.04 -0.15 -0.04 1.46 1.25 3ho5H1 LYS 186 HG3 0.05 0.03 0.09 -0.04 1.46 1.59 3ho5H1 LYS 186 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3ho5H1 LYS 186 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3ho5H1 LYS 186 HE2 0.05 0.14 0.04 -0.04 2.99 3.18 3ho5H1 LYS 186 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.91 3ho5H1 ALA 187 H 0.01 0.16 0.13 -0.55 8.40 8.14 3ho5H1 ALA 187 HA 0.00 0.11 0.47 -0.75 4.34 4.17 3ho5H1 ALA 187 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 3ho5H1 GLU 188 H -0.01 0.17 0.19 -0.55 8.60 8.40 3ho5H1 GLU 188 HA -0.01 0.14 0.48 -0.75 4.29 4.14 3ho5H1 GLU 188 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 3ho5H1 GLU 188 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 3ho5H1 GLU 188 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.40 3ho5H1 GLU 188 HG3 -0.03 0.07 0.11 -0.04 2.34 2.45 3ho5H1 ASN 189 H -0.01 0.03 -0.12 -0.55 8.53 7.88 3ho5H1 ASN 189 HA -0.01 0.22 0.66 -0.75 4.76 4.88 3ho5H1 ASN 189 HB2 -0.01 0.07 0.07 -0.04 2.88 2.97 3ho5H1 ASN 189 HB3 -0.01 0.02 0.04 -0.04 2.79 2.79 3ho5H1 ASN 189 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 3ho5H1 ASN 189 HD22 -0.02 0.04 0.00 -0.04 7.74 7.72 3ho5H1 SER 190 H -0.01 0.09 -0.41 -0.55 8.46 7.58 3ho5H1 SER 190 HA -0.00 0.15 0.60 -0.75 4.49 4.48 3ho5H1 SER 190 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 3ho5H1 SER 190 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 3ho5H1 VAL 191 H -0.01 0.08 -0.46 -0.55 8.24 7.31 3ho5H1 VAL 191 HA -0.00 0.25 0.68 -0.75 4.13 4.31 3ho5H1 VAL 191 HB -0.01 0.01 0.03 -0.04 2.12 2.11 3ho5H1 VAL 191 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 3ho5H1 VAL 191 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95