============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 3 1.040 -23.362 -13.620 44.607 -99.200 -91.000 TRP6 3 1.020 -23.426 -11.263 44.660 -99.200 -91.000 PHE 11 1.000 -18.619 -5.537 32.793 -99.200 -91.000 TRP 14 1.040 -19.006 -6.315 25.168 -99.200 -91.000 TRP6 14 1.020 -17.537 -4.467 25.165 -99.200 -91.000 HIS 18 0.900 -16.402 -5.997 21.017 -99.200 -91.000 HIS 52 0.900 -4.825 10.423 20.902 -99.200 -91.000 HIS 55 0.900 0.462 1.488 20.660 -99.200 -91.000 PHE 61 1.000 12.611 -1.182 31.737 -99.200 -91.000 PHE 75 1.000 -9.749 6.425 20.267 -99.200 -91.000 TRP 104 1.040 -21.623 -0.092 33.360 -99.200 -91.000 TRP6 104 1.020 -23.023 -1.460 32.031 -99.200 -91.000 HIS 109 0.900 -19.476 6.321 23.250 -99.200 -91.000 TYR 110 0.840 -16.775 2.747 21.509 -99.200 -91.000 TRP 125 1.040 -34.393 -2.763 19.971 -99.200 -91.000 TRP6 125 1.020 -34.118 -5.090 20.283 -99.200 -91.000 PHE 138 1.000 -32.028 -4.071 31.012 -99.200 -91.000 TRP 142 1.040 -34.295 -9.813 31.568 -99.200 -91.000 TRP6 142 1.020 -35.049 -9.965 29.328 -99.200 -91.000 TRP 163 1.040 -42.389 -17.108 23.581 -99.200 -91.000 TRP6 163 1.020 -43.477 -15.855 25.262 -99.200 -91.000 TRP 166 1.040 -39.754 -22.906 26.310 -99.200 -91.000 TRP6 166 1.020 -37.864 -21.562 25.834 -99.200 -91.000 TRP 185 1.040 -30.778 -21.428 14.281 -99.200 -91.000 TRP6 185 1.020 -30.492 -22.061 12.030 -99.200 -91.000 HIS 205 0.900 -24.615 -2.029 35.987 -99.200 -91.000 TYR 210 0.840 -27.263 -12.887 25.891 -99.200 -91.000 PHE 214 1.000 -30.759 -11.111 21.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hocA1 ALA 39 HA 0.01 0.03 0.23 -0.75 4.34 3.86 3hocA1 ALA 39 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 3hocA1 PRO 40 HA -0.08 0.12 0.32 -0.51 4.44 4.29 3hocA1 PRO 40 HB2 0.03 0.02 -0.03 -0.04 2.28 2.27 3hocA1 PRO 40 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 3hocA1 PRO 40 HG2 0.12 0.02 0.05 -0.04 2.03 2.18 3hocA1 PRO 40 HG3 0.06 0.09 0.07 -0.04 2.03 2.21 3hocA1 PRO 40 HD2 0.21 0.07 0.15 -0.04 3.68 4.08 3hocA1 PRO 40 HD3 0.06 0.19 0.19 -0.04 3.65 4.06 3hocA1 TRP 41 H 0.21 0.19 -0.11 -0.55 7.97 7.72 3hocA1 TRP 41 HA -0.03 0.07 0.45 -0.75 4.62 4.35 3hocA1 TRP 41 HB2 -0.03 0.15 -0.01 -0.04 3.23 3.30 3hocA1 TRP 41 HB3 -0.02 -0.02 0.04 -0.04 3.23 3.20 3hocA1 TRP 41 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.12 3hocA1 TRP 41 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 3hocA1 TRP 41 HE3 -0.04 0.06 -0.14 -0.04 7.59 7.42 3hocA1 TRP 41 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 3hocA1 TRP 41 HZ3 -0.05 -0.04 -0.04 -0.04 7.13 6.96 3hocA1 TRP 41 HH2 -0.03 -0.00 -0.02 -0.04 7.19 7.10 3hocA1 LYS 42 H -0.88 0.34 -0.42 -0.55 8.42 6.90 3hocA1 LYS 42 HA -0.84 0.08 0.50 -0.75 4.32 3.31 3hocA1 LYS 42 HB2 -0.59 0.28 0.11 -0.04 1.87 1.62 3hocA1 LYS 42 HB3 -0.52 -0.05 0.09 -0.04 1.79 1.26 3hocA1 LYS 42 HG2 -1.40 -0.03 0.03 -0.04 1.46 0.01 3hocA1 LYS 42 HG3 -2.63 -0.09 -0.04 -0.04 1.46 -1.34 3hocA1 LYS 42 HD2 -0.47 0.21 0.06 -0.04 1.69 1.45 3hocA1 LYS 42 HD3 -0.38 -0.04 0.03 -0.04 1.68 1.24 3hocA1 LYS 42 HE2 -0.15 -0.04 0.01 -0.04 2.99 2.77 3hocA1 LYS 42 HE3 -0.11 -0.04 -0.00 -0.04 2.99 2.81 3hocA1 LYS 43 H -0.21 0.44 -0.36 -0.55 8.42 7.73 3hocA1 LYS 43 HA -0.15 0.09 0.70 -0.75 4.32 4.20 3hocA1 ILE 44 H -0.08 0.38 -0.39 -0.55 8.25 7.62 3hocA1 ILE 44 HA -0.03 0.08 0.48 -0.75 4.18 3.96 3hocA1 ILE 44 HB 0.03 0.06 0.20 -0.04 1.89 2.13 3hocA1 ILE 44 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 3hocA1 ILE 44 HG13 0.08 0.02 0.20 -0.04 1.21 1.47 3hocA1 ILE 44 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 3hocA1 ILE 44 HD13 0.12 0.02 0.05 -0.04 0.88 1.03 3hocA1 GLN 45 H -0.16 0.23 -0.08 -0.55 8.47 7.91 3hocA1 GLN 45 HA -0.40 0.06 0.45 -0.75 4.36 3.72 3hocA1 GLN 45 HB2 -0.30 -0.03 0.12 -0.04 2.15 1.90 3hocA1 GLN 45 HB3 -0.33 0.05 0.10 -0.04 2.02 1.80 3hocA1 GLN 45 HG2 -1.25 0.02 -0.21 -0.04 2.40 0.92 3hocA1 GLN 45 HG3 -1.42 -0.01 -0.01 -0.04 2.39 0.90 3hocA1 GLN 45 HE21 -0.11 0.05 -0.01 -0.04 6.97 6.85 3hocA1 GLN 45 HE22 -0.27 -0.14 -0.01 -0.04 7.69 7.23 3hocA1 GLN 46 H -0.20 0.15 -0.20 -0.55 8.47 7.67 3hocA1 GLN 46 HA -0.10 0.03 0.35 -0.75 4.36 3.89 3hocA1 GLN 46 HB2 -0.09 -0.01 0.09 -0.04 2.15 2.10 3hocA1 GLN 46 HB3 -0.08 0.08 0.11 -0.04 2.02 2.09 3hocA1 GLN 46 HG2 -0.01 0.08 -0.26 -0.04 2.40 2.18 3hocA1 GLN 46 HG3 0.01 -0.06 0.01 -0.04 2.39 2.30 3hocA1 GLN 46 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3hocA1 GLN 46 HE22 0.00 -0.06 0.03 -0.04 7.69 7.62 3hocA1 ASN 47 H -0.06 0.56 -0.14 -0.55 8.53 8.34 3hocA1 ASN 47 HA 0.02 0.01 0.49 -0.75 4.76 4.53 3hocA1 ASN 47 HB2 -0.01 0.07 0.24 -0.04 2.88 3.13 3hocA1 ASN 47 HB3 0.02 -0.01 0.05 -0.04 2.79 2.80 3hocA1 ASN 47 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.87 3hocA1 ASN 47 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.59 3hocA1 THR 48 H -0.02 0.55 -0.07 -0.55 8.28 8.19 3hocA1 THR 48 HA 0.14 0.41 0.48 -0.75 4.39 4.66 3hocA1 THR 48 HB 0.03 -0.03 0.18 -0.04 4.32 4.46 3hocA1 THR 48 HG23 0.23 0.01 -0.17 -0.04 1.22 1.24 3hocA1 PHE 49 H 0.17 0.60 -0.04 -0.55 8.34 8.51 3hocA1 PHE 49 HA 0.17 0.07 0.44 -0.75 4.62 4.55 3hocA1 PHE 49 HB2 0.07 0.05 0.10 -0.04 3.15 3.32 3hocA1 PHE 49 HB3 0.12 -0.06 -0.01 -0.04 3.06 3.06 3hocA1 PHE 49 HD2 0.04 -0.04 -0.10 -0.04 7.28 7.13 3hocA1 PHE 49 HE2 -0.02 0.07 -0.11 -0.04 7.38 7.27 3hocA1 PHE 49 HZ -0.36 -0.05 -0.09 -0.04 7.32 6.78 3hocA1 THR 50 H 0.21 0.41 -0.39 -0.55 8.28 7.97 3hocA1 THR 50 HA 0.18 -0.04 0.36 -0.75 4.39 4.14 3hocA1 THR 50 HB 0.09 0.20 0.20 -0.04 4.32 4.78 3hocA1 THR 50 HG23 0.07 -0.03 -0.16 -0.04 1.22 1.06 3hocA1 ARG 51 H 0.16 0.53 0.03 -0.55 8.46 8.63 3hocA1 ARG 51 HA 0.08 0.01 0.50 -0.75 4.34 4.17 3hocA1 ARG 51 HB2 0.16 0.13 0.17 -0.04 1.90 2.32 3hocA1 ARG 51 HB3 0.08 -0.03 0.03 -0.04 1.80 1.84 3hocA1 ARG 51 HG2 0.06 -0.10 0.05 -0.04 1.67 1.64 3hocA1 ARG 51 HG3 0.09 0.34 0.16 -0.04 1.67 2.23 3hocA1 ARG 51 HD2 0.07 0.15 -0.06 -0.04 3.22 3.34 3hocA1 ARG 51 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 3hocA1 TRP 52 H 0.40 0.53 -0.18 -0.55 7.97 8.17 3hocA1 TRP 52 HA 0.07 0.07 0.39 -0.75 4.62 4.39 3hocA1 TRP 52 HB2 0.15 0.06 0.09 -0.04 3.23 3.49 3hocA1 TRP 52 HB3 0.12 0.02 0.13 -0.04 3.23 3.46 3hocA1 TRP 52 HD1 0.10 0.05 -0.05 -0.04 7.22 7.28 3hocA1 TRP 52 HE1 0.12 0.12 -0.05 -0.04 10.20 10.35 3hocA1 TRP 52 HE3 0.02 0.01 -0.16 -0.04 7.59 7.42 3hocA1 TRP 52 HZ2 -0.06 0.10 -0.11 -0.04 7.44 7.33 3hocA1 TRP 52 HZ3 -0.09 -0.08 -0.09 -0.04 7.13 6.84 3hocA1 TRP 52 HH2 -0.15 0.01 -0.22 -0.04 7.19 6.79 3hocA1 CYS 53 H 0.40 0.56 -0.18 -0.55 8.50 8.73 3hocA1 CYS 53 HA -0.00 0.04 0.40 -0.75 4.58 4.26 3hocA1 CYS 53 HB2 0.18 0.13 0.17 -0.04 2.97 3.40 3hocA1 CYS 53 HB3 0.09 -0.11 -0.06 -0.04 2.97 2.85 3hocA1 ASN 54 H 0.05 0.49 -0.25 -0.55 8.53 8.28 3hocA1 ASN 54 HA -0.03 -0.06 0.47 -0.75 4.76 4.39 3hocA1 ASN 54 HB2 0.01 0.11 0.17 -0.04 2.88 3.14 3hocA1 ASN 54 HB3 -0.02 -0.01 0.05 -0.04 2.79 2.77 3hocA1 ASN 54 HD21 0.02 0.40 0.14 -0.04 7.03 7.56 3hocA1 ASN 54 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 3hocA1 GLU 55 H -0.15 0.54 -0.18 -0.55 8.60 8.27 3hocA1 GLU 55 HA -0.18 0.01 0.54 -0.75 4.29 3.91 3hocA1 GLU 55 HB2 -0.51 0.17 0.13 -0.04 2.09 1.85 3hocA1 GLU 55 HB3 -0.43 0.02 0.03 -0.04 1.99 1.58 3hocA1 GLU 55 HG2 -0.08 0.11 -0.00 -0.04 2.34 2.33 3hocA1 GLU 55 HG3 -0.12 -0.01 -0.02 -0.04 2.34 2.16 3hocA1 HIS 56 H -0.28 0.29 -0.34 -0.55 8.41 7.53 3hocA1 HIS 56 HA -0.23 0.18 0.71 -0.75 4.63 4.54 3hocA1 HIS 56 HB2 -0.39 0.05 0.13 -0.04 3.26 3.02 3hocA1 HIS 56 HB3 -0.30 -0.03 0.02 -0.04 3.20 2.85 3hocA1 HIS 56 HD2 -0.29 0.03 -0.06 -0.04 6.97 6.60 3hocA1 HIS 56 HE1 -1.31 -0.02 -0.06 -0.04 7.75 6.32 3hocA1 LEU 57 H -0.07 0.45 0.06 -0.55 8.37 8.26 3hocA1 LEU 57 HA -0.06 0.04 0.39 -0.75 4.35 3.96 3hocA1 LEU 57 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.57 3hocA1 LEU 57 HB3 -0.04 -0.14 -0.22 -0.04 1.64 1.20 3hocA1 LEU 57 HG -0.04 0.21 -0.01 -0.04 1.64 1.76 3hocA1 LEU 57 HD13 -0.01 -0.05 -0.26 -0.04 0.93 0.56 3hocA1 LEU 57 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 3hocA1 LYS 58 H -0.09 0.35 -0.51 -0.55 8.42 7.61 3hocA1 LYS 58 HA -0.05 0.01 0.48 -0.75 4.32 4.00 3hocA1 CYS 59 H -0.08 0.41 -0.35 -0.55 8.50 7.93 3hocA1 CYS 59 HA -0.05 0.03 0.29 -0.75 4.58 4.10 3hocA1 CYS 59 HB2 -0.06 0.10 0.08 -0.04 2.97 3.06 3hocA1 CYS 59 HB3 -0.05 -0.04 0.07 -0.04 2.97 2.91 3hocA1 VAL 60 H -0.05 0.26 -0.49 -0.55 8.24 7.41 3hocA1 VAL 60 HA -0.04 0.19 0.83 -0.75 4.13 4.35 3hocA1 VAL 60 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 3hocA1 VAL 60 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 3hocA1 VAL 60 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.77 3hocA1 SER 61 H -0.04 0.50 -0.33 -0.55 8.46 8.04 3hocA1 SER 61 HA -0.03 0.07 0.34 -0.75 4.49 4.10 3hocA1 SER 61 HB2 -0.02 0.07 -0.17 -0.04 3.95 3.79 3hocA1 SER 61 HB3 -0.02 -0.09 0.19 -0.04 3.93 3.96 3hocA1 LYS 62 H -0.04 0.67 -0.08 -0.55 8.42 8.43 3hocA1 LYS 62 HA -0.02 0.14 0.82 -0.75 4.32 4.50 3hocA1 LYS 62 HB2 -0.03 0.00 -0.07 -0.04 1.87 1.72 3hocA1 LYS 62 HB3 -0.02 -0.13 0.03 -0.04 1.79 1.62 3hocA1 LYS 62 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3hocA1 LYS 62 HG3 -0.03 0.31 -0.38 -0.04 1.46 1.32 3hocA1 LYS 62 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3hocA1 LYS 62 HD3 -0.03 -0.14 -0.07 -0.04 1.68 1.40 3hocA1 LYS 62 HE2 -0.02 -0.09 -0.09 -0.04 2.99 2.76 3hocA1 LYS 62 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3hocA1 ARG 63 H -0.01 0.23 0.14 -0.55 8.46 8.27 3hocA1 ARG 63 HA -0.01 0.18 0.74 -0.75 4.34 4.50 3hocA1 ARG 63 HB2 -0.01 -0.03 -0.11 -0.04 1.90 1.70 3hocA1 ARG 63 HB3 -0.00 -0.03 -0.22 -0.04 1.80 1.50 3hocA1 ARG 63 HG2 -0.02 0.23 -0.24 -0.04 1.67 1.60 3hocA1 ARG 63 HG3 -0.01 -0.01 -0.21 -0.04 1.67 1.40 3hocA1 ARG 63 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 3hocA1 ARG 63 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.11 3hocA1 ILE 64 H 0.01 0.29 0.07 -0.55 8.25 8.07 3hocA1 ILE 64 HA 0.01 0.14 0.84 -0.75 4.18 4.42 3hocA1 ILE 64 HB 0.04 0.11 0.02 -0.04 1.89 2.02 3hocA1 ILE 64 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 3hocA1 ILE 64 HG13 0.02 0.01 -0.35 -0.04 1.21 0.85 3hocA1 ILE 64 HG23 0.04 -0.02 -0.42 -0.04 0.93 0.48 3hocA1 ILE 64 HD13 0.06 0.00 -0.16 -0.04 0.88 0.74 3hocA1 ALA 65 H 0.01 0.08 0.06 -0.55 8.40 8.00 3hocA1 ALA 65 HA 0.01 0.25 0.82 -0.75 4.34 4.68 3hocA1 ALA 65 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 3hocA1 ASN 66 H 0.01 0.07 0.08 -0.55 8.53 8.15 3hocA1 ASN 66 HA 0.01 0.23 0.88 -0.75 4.76 5.14 3hocA1 ASN 66 HB2 0.00 0.15 -0.08 -0.04 2.88 2.91 3hocA1 ASN 66 HB3 0.01 -0.04 0.18 -0.04 2.79 2.90 3hocA1 ASN 66 HD21 -0.00 0.06 0.01 -0.04 7.03 7.06 3hocA1 ASN 66 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 3hocA1 LEU 67 H 0.03 0.30 0.06 -0.55 8.37 8.22 3hocA1 LEU 67 HA 0.05 0.07 0.23 -0.75 4.35 3.94 3hocA1 LEU 67 HB2 0.07 0.09 0.04 -0.04 1.64 1.79 3hocA1 LEU 67 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.62 3hocA1 LEU 67 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 3hocA1 LEU 67 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 3hocA1 LEU 67 HD23 0.17 0.02 -0.10 -0.04 0.89 0.94 3hocA1 GLN 68 H 0.02 0.03 -0.31 -0.55 8.47 7.66 3hocA1 GLN 68 HA 0.02 0.13 0.47 -0.75 4.36 4.23 3hocA1 GLN 68 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 3hocA1 GLN 68 HB3 0.01 -0.06 0.07 -0.04 2.02 1.99 3hocA1 GLN 68 HG2 0.00 -0.00 -0.21 -0.04 2.40 2.15 3hocA1 GLN 68 HG3 0.01 0.10 0.13 -0.04 2.39 2.59 3hocA1 GLN 68 HE21 -0.00 -0.06 0.08 -0.04 6.97 6.94 3hocA1 GLN 68 HE22 0.00 0.10 0.11 -0.04 7.69 7.86 3hocA1 THR 69 H 0.01 0.08 -0.14 -0.55 8.28 7.69 3hocA1 THR 69 HA 0.01 0.27 0.82 -0.75 4.39 4.74 3hocA1 THR 69 HB 0.00 0.04 0.03 -0.04 4.32 4.35 3hocA1 THR 69 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 3hocA1 ASP 70 H 0.02 0.56 0.15 -0.55 8.40 8.57 3hocA1 ASP 70 HA 0.00 0.10 0.12 -0.75 4.63 4.10 3hocA1 ASP 70 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 3hocA1 ASP 70 HB3 0.01 0.08 0.17 -0.04 2.70 2.92 3hocA1 LEU 71 H 0.02 0.22 -0.46 -0.55 8.37 7.60 3hocA1 LEU 71 HA 0.00 0.07 0.90 -0.75 4.35 4.57 3hocA1 LEU 71 HB2 0.03 0.15 -0.05 -0.04 1.64 1.73 3hocA1 LEU 71 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 3hocA1 LEU 71 HG 0.04 -0.05 -0.18 -0.04 1.64 1.41 3hocA1 LEU 71 HD13 0.06 0.03 -0.06 -0.04 0.93 0.91 3hocA1 LEU 71 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 3hocA1 SER 72 H 0.01 0.52 -0.10 -0.55 8.46 8.34 3hocA1 SER 72 HA 0.01 0.07 0.01 -0.75 4.49 3.82 3hocA1 SER 72 HB2 0.01 0.07 0.19 -0.04 3.95 4.18 3hocA1 SER 72 HB3 0.01 0.10 0.21 -0.04 3.93 4.21 3hocA1 ASP 73 H -0.00 0.08 -0.21 -0.55 8.40 7.73 3hocA1 ASP 73 HA 0.00 0.21 0.90 -0.75 4.63 5.00 3hocA1 ASP 73 HB2 -0.00 0.07 0.17 -0.04 2.71 2.90 3hocA1 ASP 73 HB3 -0.01 0.06 0.06 -0.04 2.70 2.78 3hocA1 GLY 74 H -0.01 0.40 -0.31 -0.55 8.43 7.96 3hocA1 GLY 74 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 3hocA1 GLY 74 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 3hocA1 LEU 75 H -0.02 0.06 -0.40 -0.55 8.37 7.46 3hocA1 LEU 75 HA -0.11 0.16 0.45 -0.75 4.35 4.10 3hocA1 LEU 75 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.60 3hocA1 LEU 75 HB3 -0.01 0.08 -0.01 -0.04 1.64 1.66 3hocA1 LEU 75 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 3hocA1 LEU 75 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 3hocA1 LEU 75 HD23 0.10 0.05 -0.03 -0.04 0.89 0.97 3hocA1 ARG 76 H -0.03 0.11 0.03 -0.55 8.46 8.02 3hocA1 ARG 76 HA -0.04 0.16 0.47 -0.75 4.34 4.17 3hocA1 ARG 76 HB2 -0.01 0.08 0.13 -0.04 1.90 2.05 3hocA1 ARG 76 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.67 3hocA1 ARG 76 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 3hocA1 ARG 76 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.60 3hocA1 ARG 76 HD2 -0.00 -0.10 -0.12 -0.04 3.22 2.96 3hocA1 ARG 76 HD3 -0.01 0.13 -0.01 -0.04 3.22 3.30 3hocA1 LEU 77 H -0.04 0.01 -0.36 -0.55 8.37 7.43 3hocA1 LEU 77 HA -0.02 0.11 0.44 -0.75 4.35 4.12 3hocA1 LEU 77 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 3hocA1 LEU 77 HB3 -0.04 0.01 0.04 -0.04 1.64 1.62 3hocA1 LEU 77 HG -0.03 0.04 -0.27 -0.04 1.64 1.34 3hocA1 LEU 77 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3hocA1 LEU 77 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 3hocA1 ILE 78 H -0.12 0.38 -0.24 -0.55 8.25 7.72 3hocA1 ILE 78 HA -0.19 0.02 0.38 -0.75 4.18 3.63 3hocA1 ILE 78 HB -0.29 0.15 0.20 -0.04 1.89 1.91 3hocA1 ILE 78 HG12 -0.22 -0.07 0.03 -0.04 1.49 1.19 3hocA1 ILE 78 HG13 -0.17 0.00 0.10 -0.04 1.21 1.09 3hocA1 ILE 78 HG23 -0.39 -0.01 -0.16 -0.04 0.93 0.33 3hocA1 ILE 78 HD13 -0.49 0.02 0.02 -0.04 0.88 0.39 3hocA1 ALA 79 H -0.12 0.49 -0.14 -0.55 8.40 8.07 3hocA1 ALA 79 HA -0.11 0.05 0.41 -0.75 4.34 3.94 3hocA1 ALA 79 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 3hocA1 LEU 80 H -0.09 0.49 -0.31 -0.55 8.37 7.92 3hocA1 LEU 80 HA -0.12 0.03 0.32 -0.75 4.35 3.83 3hocA1 LEU 80 HB2 -0.05 -0.01 0.09 -0.04 1.64 1.63 3hocA1 LEU 80 HB3 -0.05 0.11 0.20 -0.04 1.64 1.85 3hocA1 LEU 80 HG -0.09 0.02 -0.31 -0.04 1.64 1.22 3hocA1 LEU 80 HD13 -0.22 0.01 0.02 -0.04 0.93 0.69 3hocA1 LEU 80 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.87 3hocA1 LEU 81 H -0.13 0.54 -0.11 -0.55 8.37 8.12 3hocA1 LEU 81 HA -0.15 0.01 0.40 -0.75 4.35 3.85 3hocA1 LEU 81 HB2 -0.27 0.11 0.12 -0.04 1.64 1.55 3hocA1 LEU 81 HB3 -0.29 -0.02 -0.05 -0.04 1.64 1.24 3hocA1 LEU 81 HG -0.05 0.17 0.00 -0.04 1.64 1.72 3hocA1 LEU 81 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.86 3hocA1 LEU 81 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.88 3hocA1 GLU 82 H -0.21 0.48 -0.24 -0.55 8.60 8.09 3hocA1 GLU 82 HA -0.20 0.13 0.48 -0.75 4.29 3.95 3hocA1 GLU 82 HB2 -0.13 0.04 0.15 -0.04 2.09 2.11 3hocA1 GLU 82 HB3 -0.10 0.00 0.02 -0.04 1.99 1.87 3hocA1 GLU 82 HG2 -0.21 0.07 0.11 -0.04 2.34 2.27 3hocA1 GLU 82 HG3 -0.26 0.06 0.02 -0.04 2.34 2.12 3hocA1 VAL 83 H -0.15 0.46 -0.17 -0.55 8.24 7.84 3hocA1 VAL 83 HA -0.09 0.04 0.46 -0.75 4.13 3.79 3hocA1 VAL 83 HB -0.14 0.06 0.14 -0.04 2.12 2.14 3hocA1 VAL 83 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.79 3hocA1 VAL 83 HG23 -0.08 0.04 -0.02 -0.04 0.95 0.86 3hocA1 LEU 84 H -0.28 0.52 -0.04 -0.55 8.37 8.03 3hocA1 LEU 84 HA -0.37 0.06 0.34 -0.75 4.35 3.63 3hocA1 LEU 84 HB2 -0.56 -0.00 0.15 -0.04 1.64 1.18 3hocA1 LEU 84 HB3 -1.47 -0.02 -0.04 -0.04 1.64 0.07 3hocA1 LEU 84 HG -0.52 0.08 0.02 -0.04 1.64 1.18 3hocA1 LEU 84 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 3hocA1 LEU 84 HD23 -0.77 0.00 -0.04 -0.04 0.89 0.05 3hocA1 SER 85 H -0.20 0.48 -0.19 -0.55 8.46 8.01 3hocA1 SER 85 HA 0.11 0.14 0.52 -0.75 4.49 4.50 3hocA1 SER 85 HB2 0.33 -0.04 0.05 -0.04 3.95 4.26 3hocA1 SER 85 HB3 0.30 -0.06 0.03 -0.04 3.93 4.16 3hocA1 GLN 86 H -0.06 0.25 -0.52 -0.55 8.47 7.59 3hocA1 GLN 86 HA -0.02 0.07 0.34 -0.75 4.36 3.99 3hocA1 GLN 86 HB2 0.02 0.11 -0.25 -0.04 2.15 2.00 3hocA1 GLN 86 HB3 0.01 -0.12 0.23 -0.04 2.02 2.10 3hocA1 GLN 86 HG2 -0.02 0.17 -0.09 -0.04 2.40 2.42 3hocA1 GLN 86 HG3 -0.00 -0.08 -0.00 -0.04 2.39 2.26 3hocA1 GLN 86 HE21 -0.04 -0.17 0.08 -0.04 6.97 6.81 3hocA1 GLN 86 HE22 -0.05 0.55 0.19 -0.04 7.69 8.34 3hocA1 LYS 87 H 0.04 0.10 -0.35 -0.55 8.42 7.65 3hocA1 LYS 87 HA 0.05 0.14 0.84 -0.75 4.32 4.60 3hocA1 LYS 87 HB2 0.32 -0.06 -0.16 -0.04 1.87 1.92 3hocA1 LYS 87 HB3 0.19 -0.03 0.06 -0.04 1.79 1.97 3hocA1 LYS 87 HG2 0.09 0.01 -0.11 -0.04 1.46 1.41 3hocA1 LYS 87 HG3 0.14 0.40 -0.25 -0.04 1.46 1.71 3hocA1 LYS 87 HD2 0.20 -0.05 -0.07 -0.04 1.69 1.72 3hocA1 LYS 87 HD3 0.11 -0.07 -0.03 -0.04 1.68 1.65 3hocA1 LYS 87 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 3hocA1 LYS 87 HE3 0.09 0.08 -0.01 -0.04 2.99 3.12 3hocA1 LYS 88 H 0.06 0.14 0.11 -0.55 8.42 8.17 3hocA1 LYS 88 HA -0.06 0.13 0.82 -0.75 4.32 4.46 3hocA1 LYS 88 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 3hocA1 LYS 88 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 3hocA1 LYS 88 HG2 -0.00 0.03 -0.18 -0.04 1.46 1.27 3hocA1 LYS 88 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 3hocA1 LYS 88 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3hocA1 LYS 88 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 3hocA1 LYS 88 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3hocA1 LYS 88 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3hocA1 MET 89 H -0.07 0.06 0.07 -0.55 8.47 7.98 3hocA1 MET 89 HA 0.06 0.08 0.39 -0.75 4.52 4.29 3hocA1 MET 89 HB2 -0.03 0.09 0.05 -0.04 2.15 2.21 3hocA1 MET 89 HB3 -0.09 -0.12 0.06 -0.04 2.03 1.84 3hocA1 MET 89 HG2 -0.21 0.02 0.03 -0.04 2.63 2.42 3hocA1 MET 89 HG3 -0.16 -0.03 -0.02 -0.04 2.56 2.31 3hocA1 MET 89 HE3 -1.23 0.04 -0.21 -0.04 2.10 0.66 3hocA1 HIS 90 H 0.51 0.10 0.14 -0.55 8.41 8.61 3hocA1 HIS 90 HA 0.08 0.16 0.47 -0.75 4.63 4.59 3hocA1 HIS 90 HB2 0.06 -0.01 0.07 -0.04 3.26 3.34 3hocA1 HIS 90 HB3 0.11 0.07 0.09 -0.04 3.20 3.42 3hocA1 HIS 90 HD2 0.05 -0.02 -0.11 -0.04 6.97 6.85 3hocA1 HIS 90 HE1 0.16 0.24 0.02 -0.04 7.75 8.12 3hocA1 ARG 91 H -0.39 0.06 -0.17 -0.55 8.46 7.41 3hocA1 ARG 91 HA -0.07 0.19 0.85 -0.75 4.34 4.56 3hocA1 ARG 91 HB2 -0.31 -0.05 -0.04 -0.04 1.90 1.46 3hocA1 ARG 91 HB3 -0.09 0.06 0.05 -0.04 1.80 1.78 3hocA1 ARG 91 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 3hocA1 ARG 91 HG3 -0.20 -0.06 -0.40 -0.04 1.67 0.97 3hocA1 ARG 91 HD2 0.06 -0.00 -0.04 -0.04 3.22 3.20 3hocA1 ARG 91 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 3hocA1 LYS 92 H -0.04 0.10 0.10 -0.55 8.42 8.03 3hocA1 LYS 92 HA -0.03 0.08 0.57 -0.75 4.32 4.19 3hocA1 LYS 92 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 3hocA1 LYS 92 HB3 -0.08 0.08 0.06 -0.04 1.79 1.81 3hocA1 LYS 92 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 3hocA1 LYS 92 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 3hocA1 LYS 92 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 3hocA1 LYS 92 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 3hocA1 LYS 92 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 3hocA1 LYS 92 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 3hocA1 HIS 93 H -0.24 0.14 0.13 -0.55 8.41 7.90 3hocA1 HIS 93 HA -0.04 0.19 0.74 -0.75 4.63 4.77 3hocA1 HIS 93 HB2 -0.03 -0.10 0.14 -0.04 3.26 3.23 3hocA1 HIS 93 HB3 -0.06 0.08 -0.05 -0.04 3.20 3.12 3hocA1 HIS 93 HD2 -0.03 0.15 -0.32 -0.04 6.97 6.72 3hocA1 HIS 93 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.65 3hocA1 ASN 94 H 0.13 0.18 0.08 -0.55 8.53 8.38 3hocA1 ASN 94 HA -0.06 0.14 0.80 -0.75 4.76 4.89 3hocA1 ASN 94 HB2 0.05 0.07 0.11 -0.04 2.88 3.07 3hocA1 ASN 94 HB3 0.02 -0.04 -0.13 -0.04 2.79 2.60 3hocA1 ASN 94 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 3hocA1 ASN 94 HD22 0.05 0.17 0.15 -0.04 7.74 8.07 3hocA1 GLN 95 H -0.11 0.22 0.13 -0.55 8.47 8.16 3hocA1 GLN 95 HA -0.02 0.08 0.30 -0.75 4.36 3.97 3hocA1 GLN 95 HB2 -0.05 -0.01 -0.01 -0.04 2.15 2.05 3hocA1 GLN 95 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 3hocA1 GLN 95 HG2 -0.14 -0.03 0.14 -0.04 2.40 2.34 3hocA1 GLN 95 HG3 -0.09 0.03 0.05 -0.04 2.39 2.33 3hocA1 GLN 95 HE21 -0.37 -0.01 -0.00 -0.04 6.97 6.54 3hocA1 GLN 95 HE22 -0.25 0.05 0.05 -0.04 7.69 7.50 3hocA1 ARG 96 H -0.01 -0.01 -0.40 -0.55 8.46 7.48 3hocA1 ARG 96 HA -0.01 0.26 0.79 -0.75 4.34 4.63 3hocA1 ARG 96 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.93 3hocA1 ARG 96 HB3 -0.03 0.01 0.08 -0.04 1.80 1.81 3hocA1 ARG 96 HG2 -0.02 0.13 -0.12 -0.04 1.67 1.62 3hocA1 ARG 96 HG3 -0.02 -0.13 -0.53 -0.04 1.67 0.95 3hocA1 ARG 96 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3hocA1 ARG 96 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 3hocA1 PRO 97 HA 0.02 -0.04 0.43 -0.51 4.44 4.34 3hocA1 PRO 97 HB2 0.01 -0.01 0.12 -0.04 2.28 2.36 3hocA1 PRO 97 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 3hocA1 PRO 97 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 3hocA1 PRO 97 HG3 0.03 0.15 0.06 -0.04 2.03 2.22 3hocA1 PRO 97 HD2 0.00 0.14 -0.01 -0.04 3.68 3.78 3hocA1 PRO 97 HD3 0.03 0.42 -0.41 -0.04 3.65 3.65 3hocA1 THR 98 H -0.05 0.48 0.14 -0.55 8.28 8.29 3hocA1 THR 98 HA -0.20 0.08 0.23 -0.75 4.39 3.75 3hocA1 THR 98 HB -0.41 -0.08 0.12 -0.04 4.32 3.91 3hocA1 THR 98 HG23 -0.66 -0.00 -0.05 -0.04 1.22 0.47 3hocA1 PHE 99 H 0.04 0.01 -0.11 -0.55 8.34 7.73 3hocA1 PHE 99 HA 0.00 0.31 0.98 -0.75 4.62 5.16 3hocA1 PHE 99 HB2 0.00 -0.08 0.04 -0.04 3.15 3.07 3hocA1 PHE 99 HB3 0.00 -0.07 0.10 -0.04 3.06 3.05 3hocA1 PHE 99 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 3hocA1 PHE 99 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.37 3hocA1 PHE 99 HZ -0.00 0.04 -0.02 -0.04 7.32 7.30 3hocA1 ARG 100 H 0.20 0.21 0.17 -0.55 8.46 8.48 3hocA1 ARG 100 HA 0.06 0.16 0.30 -0.75 4.34 4.10 3hocA1 ARG 100 HB2 0.06 0.10 0.14 -0.04 1.90 2.17 3hocA1 ARG 100 HB3 0.08 -0.04 0.18 -0.04 1.80 1.98 3hocA1 ARG 100 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.48 3hocA1 ARG 100 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.58 3hocA1 ARG 100 HD2 0.04 0.05 0.02 -0.04 3.22 3.28 3hocA1 ARG 100 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 3hocA1 GLN 101 H 0.09 0.10 -0.14 -0.55 8.47 7.98 3hocA1 GLN 101 HA 0.04 0.07 0.34 -0.75 4.36 4.05 3hocA1 GLN 101 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 3hocA1 GLN 101 HB3 0.04 0.01 0.02 -0.04 2.02 2.05 3hocA1 GLN 101 HG2 0.01 0.05 -0.00 -0.04 2.40 2.42 3hocA1 GLN 101 HG3 0.02 0.02 -0.07 -0.04 2.39 2.32 3hocA1 GLN 101 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 3hocA1 GLN 101 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 3hocA1 MET 102 H 0.10 0.15 -0.21 -0.55 8.47 7.97 3hocA1 MET 102 HA 0.05 0.06 0.49 -0.75 4.52 4.36 3hocA1 MET 102 HB2 0.09 0.07 0.11 -0.04 2.15 2.38 3hocA1 MET 102 HB3 0.05 0.02 0.01 -0.04 2.03 2.07 3hocA1 MET 102 HG2 0.05 0.03 0.04 -0.04 2.63 2.71 3hocA1 MET 102 HG3 0.08 -0.03 0.03 -0.04 2.56 2.60 3hocA1 MET 102 HE3 0.26 -0.03 0.11 -0.04 2.10 2.39 3hocA1 GLN 103 H 0.05 0.37 -0.24 -0.55 8.47 8.11 3hocA1 GLN 103 HA 0.03 0.16 0.57 -0.75 4.36 4.36 3hocA1 GLN 103 HB2 0.03 0.10 0.19 -0.04 2.15 2.43 3hocA1 GLN 103 HB3 0.02 0.14 0.17 -0.04 2.02 2.30 3hocA1 GLN 103 HG2 0.01 -0.05 0.14 -0.04 2.40 2.45 3hocA1 GLN 103 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 3hocA1 GLN 103 HE21 -0.02 -0.07 -0.14 -0.04 6.97 6.70 3hocA1 GLN 103 HE22 -0.03 0.56 -0.21 -0.04 7.69 7.97 3hocA1 LEU 104 H 0.03 0.48 -0.01 -0.55 8.37 8.33 3hocA1 LEU 104 HA 0.02 0.02 0.50 -0.75 4.35 4.14 3hocA1 LEU 104 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 3hocA1 LEU 104 HB3 0.02 -0.08 0.00 -0.04 1.64 1.55 3hocA1 LEU 104 HG 0.03 0.15 0.02 -0.04 1.64 1.80 3hocA1 LEU 104 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 3hocA1 LEU 104 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3hocA1 GLU 105 H 0.03 0.49 -0.19 -0.55 8.60 8.38 3hocA1 GLU 105 HA 0.03 0.02 0.49 -0.75 4.29 4.07 3hocA1 GLU 105 HB2 0.03 0.10 0.24 -0.04 2.09 2.43 3hocA1 GLU 105 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 3hocA1 GLU 105 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 3hocA1 GLU 105 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 3hocA1 ASN 106 H 0.03 0.57 -0.05 -0.55 8.53 8.53 3hocA1 ASN 106 HA 0.03 -0.02 0.42 -0.75 4.76 4.43 3hocA1 ASN 106 HB2 0.01 0.22 0.23 -0.04 2.88 3.30 3hocA1 ASN 106 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 3hocA1 ASN 106 HD21 0.10 0.25 0.11 -0.04 7.03 7.45 3hocA1 ASN 106 HD22 0.04 0.33 0.15 -0.04 7.74 8.21 3hocA1 VAL 107 H 0.01 0.52 -0.21 -0.55 8.24 8.01 3hocA1 VAL 107 HA -0.00 0.01 0.43 -0.75 4.13 3.81 3hocA1 VAL 107 HB 0.02 0.09 0.16 -0.04 2.12 2.35 3hocA1 VAL 107 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 3hocA1 VAL 107 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 3hocA1 SER 108 H 0.02 0.50 -0.27 -0.55 8.46 8.17 3hocA1 SER 108 HA 0.04 -0.06 0.46 -0.75 4.49 4.18 3hocA1 SER 108 HB2 0.03 0.16 0.18 -0.04 3.95 4.28 3hocA1 SER 108 HB3 0.04 -0.06 0.08 -0.04 3.93 3.95 3hocA1 VAL 109 H 0.02 0.53 -0.19 -0.55 8.24 8.06 3hocA1 VAL 109 HA 0.08 0.03 0.55 -0.75 4.13 4.03 3hocA1 VAL 109 HB -0.02 0.20 0.18 -0.04 2.12 2.44 3hocA1 VAL 109 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 3hocA1 VAL 109 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.90 3hocA1 ALA 110 H 0.02 0.41 -0.12 -0.55 8.40 8.16 3hocA1 ALA 110 HA 0.05 0.04 0.35 -0.75 4.34 4.03 3hocA1 ALA 110 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3hocA1 LEU 111 H 0.07 0.52 -0.10 -0.55 8.37 8.31 3hocA1 LEU 111 HA 0.06 0.06 0.48 -0.75 4.35 4.20 3hocA1 LEU 111 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 3hocA1 LEU 111 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3hocA1 LEU 111 HG 0.04 0.26 0.04 -0.04 1.64 1.94 3hocA1 LEU 111 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.66 3hocA1 LEU 111 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 3hocA1 GLU 112 H 0.12 0.52 -0.18 -0.55 8.60 8.51 3hocA1 GLU 112 HA 0.02 0.01 0.58 -0.75 4.29 4.15 3hocA1 GLU 112 HB2 0.35 0.16 0.19 -0.04 2.09 2.75 3hocA1 GLU 112 HB3 0.11 -0.05 0.04 -0.04 1.99 2.05 3hocA1 GLU 112 HG2 0.07 -0.07 0.07 -0.04 2.34 2.37 3hocA1 GLU 112 HG3 0.10 0.16 0.15 -0.04 2.34 2.70 3hocA1 PHE 113 H 0.31 0.39 -0.37 -0.55 8.34 8.12 3hocA1 PHE 113 HA -0.12 0.01 0.42 -0.75 4.62 4.18 3hocA1 PHE 113 HB2 0.21 -0.06 0.10 -0.04 3.15 3.36 3hocA1 PHE 113 HB3 0.06 0.22 0.19 -0.04 3.06 3.50 3hocA1 PHE 113 HD2 0.12 -0.08 -0.11 -0.04 7.28 7.16 3hocA1 PHE 113 HE2 0.07 0.09 -0.16 -0.04 7.38 7.34 3hocA1 PHE 113 HZ 0.04 0.06 -0.17 -0.04 7.32 7.22 3hocA1 LEU 114 H 0.18 0.46 -0.02 -0.55 8.37 8.45 3hocA1 LEU 114 HA -0.04 0.06 0.36 -0.75 4.35 3.98 3hocA1 LEU 114 HB2 0.05 -0.00 0.19 -0.04 1.64 1.84 3hocA1 LEU 114 HB3 -0.03 0.07 -0.04 -0.04 1.64 1.60 3hocA1 LEU 114 HG 0.00 0.00 -0.04 -0.04 1.64 1.57 3hocA1 LEU 114 HD13 0.24 0.03 -0.03 -0.04 0.93 1.13 3hocA1 LEU 114 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 3hocA1 ASP 115 H -0.05 0.35 -0.42 -0.55 8.40 7.73 3hocA1 ASP 115 HA -0.10 0.06 0.50 -0.75 4.63 4.34 3hocA1 ASP 115 HB2 -0.07 0.09 0.19 -0.04 2.71 2.88 3hocA1 ASP 115 HB3 -0.07 -0.05 0.01 -0.04 2.70 2.55 3hocA1 ARG 116 H -0.20 0.59 0.03 -0.55 8.46 8.34 3hocA1 ARG 116 HA -0.17 -0.03 0.44 -0.75 4.34 3.83 3hocA1 ARG 116 HB2 -0.40 0.14 0.19 -0.04 1.90 1.79 3hocA1 ARG 116 HB3 -0.26 -0.03 0.06 -0.04 1.80 1.52 3hocA1 ARG 116 HG2 -0.22 -0.07 0.08 -0.04 1.67 1.43 3hocA1 ARG 116 HG3 -0.32 0.20 0.14 -0.04 1.67 1.65 3hocA1 ARG 116 HD2 -0.50 -0.07 -0.00 -0.04 3.22 2.61 3hocA1 ARG 116 HD3 -1.11 -0.07 -0.04 -0.04 3.22 1.96 3hocA1 GLU 117 H -0.31 0.30 -0.68 -0.55 8.60 7.36 3hocA1 GLU 117 HA -0.21 0.12 0.60 -0.75 4.29 4.05 3hocA1 GLU 117 HB2 -0.32 0.01 0.03 -0.04 2.09 1.76 3hocA1 GLU 117 HB3 -0.22 -0.01 0.10 -0.04 1.99 1.81 3hocA1 GLU 117 HG2 -0.92 0.06 -0.09 -0.04 2.34 1.34 3hocA1 GLU 117 HG3 -0.91 -0.07 -0.11 -0.04 2.34 1.22 3hocA1 SER 118 H -0.16 0.66 -0.34 -0.55 8.46 8.08 3hocA1 SER 118 HA -0.11 -0.02 0.29 -0.75 4.49 3.91 3hocA1 SER 118 HB2 -0.08 0.21 -0.03 -0.04 3.95 4.02 3hocA1 SER 118 HB3 -0.07 -0.11 0.18 -0.04 3.93 3.89 3hocA1 ILE 119 H -0.20 0.58 -0.10 -0.55 8.25 7.97 3hocA1 ILE 119 HA -0.27 0.12 0.80 -0.75 4.18 4.08 3hocA1 ILE 119 HB -0.22 -0.01 0.09 -0.04 1.89 1.71 3hocA1 ILE 119 HG12 -1.53 0.02 -0.08 -0.04 1.49 -0.14 3hocA1 ILE 119 HG13 -0.55 0.15 -0.28 -0.04 1.21 0.48 3hocA1 ILE 119 HG23 -0.24 -0.03 -0.21 -0.04 0.93 0.40 3hocA1 ILE 119 HD13 -0.42 -0.03 -0.05 -0.04 0.88 0.35 3hocA1 LYS 120 H -0.11 0.20 0.08 -0.55 8.42 8.04 3hocA1 LYS 120 HA -0.06 0.03 0.47 -0.75 4.32 4.01 3hocA1 LEU 121 H -0.04 0.15 0.19 -0.55 8.37 8.12 3hocA1 LEU 121 HA -0.04 0.18 0.76 -0.75 4.35 4.50 3hocA1 LEU 121 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 3hocA1 LEU 121 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.51 3hocA1 LEU 121 HG -0.03 0.14 0.00 -0.04 1.64 1.71 3hocA1 LEU 121 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 3hocA1 LEU 121 HD23 -0.04 0.01 -0.29 -0.04 0.89 0.53 3hocA1 VAL 122 H -0.00 0.20 0.03 -0.55 8.24 7.93 3hocA1 VAL 122 HA 0.01 0.14 0.59 -0.75 4.13 4.11 3hocA1 VAL 122 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 3hocA1 VAL 122 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 3hocA1 VAL 122 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 3hocA1 SER 123 H 0.01 0.31 0.11 -0.55 8.46 8.34 3hocA1 SER 123 HA 0.01 0.03 0.29 -0.75 4.49 4.06 3hocA1 SER 123 HB2 0.02 0.08 -0.17 -0.04 3.95 3.84 3hocA1 SER 123 HB3 0.01 -0.04 0.12 -0.04 3.93 3.99 3hocA1 ILE 124 H 0.01 0.17 -0.22 -0.55 8.25 7.66 3hocA1 ILE 124 HA 0.02 0.13 0.93 -0.75 4.18 4.50 3hocA1 ILE 124 HB 0.02 0.12 -0.19 -0.04 1.89 1.80 3hocA1 ILE 124 HG12 0.03 0.01 -0.13 -0.04 1.49 1.36 3hocA1 ILE 124 HG13 0.02 0.05 -0.22 -0.04 1.21 1.03 3hocA1 ILE 124 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3hocA1 ILE 124 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 3hocA1 ASP 125 H 0.02 0.10 0.11 -0.55 8.40 8.08 3hocA1 ASP 125 HA 0.02 0.32 0.83 -0.75 4.63 5.05 3hocA1 ASP 125 HB2 0.01 -0.08 0.15 -0.04 2.71 2.76 3hocA1 ASP 125 HB3 0.01 0.14 -0.04 -0.04 2.70 2.78 3hocA1 SER 126 H 0.02 0.23 0.12 -0.55 8.46 8.28 3hocA1 SER 126 HA 0.02 0.13 0.32 -0.75 4.49 4.20 3hocA1 SER 126 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 3hocA1 SER 126 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 3hocA1 LYS 127 H 0.02 0.11 -0.13 -0.55 8.42 7.86 3hocA1 LYS 127 HA 0.02 0.10 0.35 -0.75 4.32 4.03 3hocA1 LYS 127 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 3hocA1 LYS 127 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 3hocA1 LYS 127 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.29 3hocA1 LYS 127 HG3 0.01 0.05 -0.24 -0.04 1.46 1.24 3hocA1 LYS 127 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 3hocA1 LYS 127 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3hocA1 LYS 127 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 3hocA1 LYS 127 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3hocA1 ALA 128 H 0.02 0.14 -0.33 -0.55 8.40 7.68 3hocA1 ALA 128 HA 0.02 0.07 0.40 -0.75 4.34 4.07 3hocA1 ALA 128 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3hocA1 ILE 129 H 0.02 0.30 -0.26 -0.55 8.25 7.76 3hocA1 ILE 129 HA 0.02 0.08 0.58 -0.75 4.18 4.12 3hocA1 ILE 129 HB 0.02 0.11 0.13 -0.04 1.89 2.10 3hocA1 ILE 129 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 3hocA1 ILE 129 HG13 0.03 -0.12 -0.14 -0.04 1.21 0.94 3hocA1 ILE 129 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 3hocA1 ILE 129 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 3hocA1 VAL 130 H 0.02 0.48 0.11 -0.55 8.24 8.30 3hocA1 VAL 130 HA 0.01 0.14 0.51 -0.75 4.13 4.03 3hocA1 VAL 130 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 3hocA1 VAL 130 HG13 0.02 0.01 -0.04 -0.04 0.97 0.93 3hocA1 VAL 130 HG23 0.02 0.09 -0.03 -0.04 0.95 0.98 3hocA1 ASP 131 H 0.02 0.51 -0.35 -0.55 8.40 8.03 3hocA1 ASP 131 HA 0.01 0.13 0.63 -0.75 4.63 4.64 3hocA1 ASP 131 HB2 0.01 0.14 0.08 -0.04 2.71 2.90 3hocA1 ASP 131 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 3hocA1 GLY 132 H 0.01 0.40 -0.46 -0.55 8.43 7.83 3hocA1 GLY 132 HA2 0.01 0.23 0.37 -0.51 4.01 4.12 3hocA1 GLY 132 HA3 0.01 -0.00 0.31 -0.51 4.01 3.82 3hocA1 ASN 133 H 0.02 0.54 -0.00 -0.55 8.53 8.53 3hocA1 ASN 133 HA 0.01 0.07 0.65 -0.75 4.76 4.73 3hocA1 ASN 133 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 3hocA1 ASN 133 HB3 0.02 0.05 0.25 -0.04 2.79 3.07 3hocA1 ASN 133 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3hocA1 ASN 133 HD22 0.02 0.03 0.05 -0.04 7.74 7.79 3hocA1 LEU 134 H 0.01 0.26 0.28 -0.55 8.37 8.37 3hocA1 LEU 134 HA 0.02 0.09 0.10 -0.75 4.35 3.81 3hocA1 LEU 134 HB2 -0.00 0.12 0.15 -0.04 1.64 1.87 3hocA1 LEU 134 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.72 3hocA1 LEU 134 HG -0.01 -0.01 -0.15 -0.04 1.64 1.43 3hocA1 LEU 134 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 3hocA1 LEU 134 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3hocA1 LYS 135 H 0.01 0.12 -0.06 -0.55 8.42 7.94 3hocA1 LYS 135 HA 0.01 0.09 0.44 -0.75 4.32 4.10 3hocA1 LYS 135 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3hocA1 LYS 135 HB3 0.01 0.07 -0.02 -0.04 1.79 1.82 3hocA1 LYS 135 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 3hocA1 LYS 135 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.40 3hocA1 LYS 135 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 3hocA1 LYS 135 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 3hocA1 LYS 135 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3hocA1 LYS 135 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 3hocA1 LEU 136 H 0.03 0.13 -0.23 -0.55 8.37 7.75 3hocA1 LEU 136 HA 0.04 0.14 0.55 -0.75 4.35 4.33 3hocA1 LEU 136 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 3hocA1 LEU 136 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.61 3hocA1 LEU 136 HG 0.03 0.17 0.06 -0.04 1.64 1.86 3hocA1 LEU 136 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 3hocA1 LEU 136 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 3hocA1 ILE 137 H 0.04 0.53 -0.14 -0.55 8.25 8.14 3hocA1 ILE 137 HA 0.06 0.02 0.42 -0.75 4.18 3.93 3hocA1 ILE 137 HB 0.05 0.04 0.04 -0.04 1.89 1.97 3hocA1 ILE 137 HG12 0.04 -0.08 -0.03 -0.04 1.49 1.38 3hocA1 ILE 137 HG13 0.03 0.11 -0.04 -0.04 1.21 1.27 3hocA1 ILE 137 HG23 0.07 0.03 -0.14 -0.04 0.93 0.85 3hocA1 ILE 137 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 3hocA1 LEU 138 H 0.08 0.66 -0.11 -0.55 8.37 8.45 3hocA1 LEU 138 HA 0.29 0.02 0.42 -0.75 4.35 4.32 3hocA1 LEU 138 HB2 0.07 0.12 0.12 -0.04 1.64 1.91 3hocA1 LEU 138 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.66 3hocA1 LEU 138 HG 0.05 0.19 0.05 -0.04 1.64 1.89 3hocA1 LEU 138 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3hocA1 LEU 138 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 3hocA1 GLY 139 H 0.10 0.37 -0.37 -0.55 8.43 7.99 3hocA1 GLY 139 HA2 0.19 -0.00 0.44 -0.51 4.01 4.13 3hocA1 GLY 139 HA3 0.10 0.09 0.31 -0.51 4.01 4.01 3hocA1 LEU 140 H 0.08 0.44 -0.23 -0.55 8.37 8.11 3hocA1 LEU 140 HA 0.03 0.03 0.46 -0.75 4.35 4.11 3hocA1 LEU 140 HB2 0.04 -0.02 0.06 -0.04 1.64 1.69 3hocA1 LEU 140 HB3 0.06 0.13 0.17 -0.04 1.64 1.95 3hocA1 LEU 140 HG 0.04 0.02 -0.26 -0.04 1.64 1.40 3hocA1 LEU 140 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3hocA1 LEU 140 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 3hocA1 ILE 141 H 0.08 0.47 -0.11 -0.55 8.25 8.14 3hocA1 ILE 141 HA -0.02 0.05 0.36 -0.75 4.18 3.82 3hocA1 ILE 141 HB -0.00 0.06 0.09 -0.04 1.89 1.99 3hocA1 ILE 141 HG12 0.12 0.33 0.09 -0.04 1.49 1.98 3hocA1 ILE 141 HG13 0.17 -0.06 -0.05 -0.04 1.21 1.23 3hocA1 ILE 141 HG23 -0.15 0.00 -0.05 -0.04 0.93 0.69 3hocA1 ILE 141 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.87 3hocA1 TRP 142 H 0.10 0.48 -0.23 -0.55 7.97 7.76 3hocA1 TRP 142 HA -0.65 0.02 0.40 -0.75 4.62 3.63 3hocA1 TRP 142 HB2 0.03 -0.00 0.09 -0.04 3.23 3.30 3hocA1 TRP 142 HB3 -0.10 0.12 0.12 -0.04 3.23 3.33 3hocA1 TRP 142 HD1 -0.19 0.03 -0.04 -0.04 7.22 6.98 3hocA1 TRP 142 HE1 -0.36 -0.01 -0.03 -0.04 10.20 9.76 3hocA1 TRP 142 HE3 -0.47 0.02 0.02 -0.04 7.59 7.12 3hocA1 TRP 142 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 3hocA1 TRP 142 HZ3 -0.17 0.11 -0.05 -0.04 7.13 6.97 3hocA1 TRP 142 HH2 -0.08 0.03 -0.04 -0.04 7.19 7.06 3hocA1 THR 143 H -0.07 0.40 -0.35 -0.55 8.28 7.70 3hocA1 THR 143 HA -0.39 0.01 0.49 -0.75 4.39 3.74 3hocA1 THR 143 HB -0.07 0.22 0.21 -0.04 4.32 4.64 3hocA1 THR 143 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.88 3hocA1 LEU 144 H -0.14 0.36 -0.16 -0.55 8.37 7.88 3hocA1 LEU 144 HA 0.07 0.07 0.49 -0.75 4.35 4.22 3hocA1 LEU 144 HB2 0.05 0.08 0.10 -0.04 1.64 1.82 3hocA1 LEU 144 HB3 0.32 0.01 0.01 -0.04 1.64 1.95 3hocA1 LEU 144 HG 0.03 0.22 0.02 -0.04 1.64 1.87 3hocA1 LEU 144 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 3hocA1 LEU 144 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 3hocA1 ILE 145 H -0.55 0.53 -0.09 -0.55 8.25 7.59 3hocA1 ILE 145 HA -0.58 0.09 0.45 -0.75 4.18 3.37 3hocA1 ILE 145 HB -0.72 0.02 0.14 -0.04 1.89 1.29 3hocA1 ILE 145 HG12 -3.07 0.04 -0.02 -0.04 1.49 -1.61 3hocA1 ILE 145 HG13 -1.38 0.20 0.05 -0.04 1.21 0.03 3hocA1 ILE 145 HG23 -0.46 0.00 -0.15 -0.04 0.93 0.28 3hocA1 ILE 145 HD13 -0.97 -0.05 -0.09 -0.04 0.88 -0.27 3hocA1 LEU 146 H -0.83 0.60 -0.10 -0.55 8.37 7.50 3hocA1 LEU 146 HA -0.56 -0.00 0.34 -0.75 4.35 3.37 3hocA1 LEU 146 HB2 -0.65 0.12 0.20 -0.04 1.64 1.27 3hocA1 LEU 146 HB3 -0.44 -0.03 -0.00 -0.04 1.64 1.13 3hocA1 LEU 146 HG -2.36 0.07 0.06 -0.04 1.64 -0.62 3hocA1 LEU 146 HD13 -0.57 -0.03 -0.01 -0.04 0.93 0.28 3hocA1 LEU 146 HD23 -0.47 -0.03 -0.01 -0.04 0.89 0.34 3hocA1 HIS 147 H -0.21 0.44 -0.25 -0.55 8.41 7.85 3hocA1 HIS 147 HA -0.26 0.02 0.52 -0.75 4.63 4.16 3hocA1 HIS 147 HB2 -0.30 -0.02 0.13 -0.04 3.26 3.03 3hocA1 HIS 147 HB3 -0.40 0.02 0.19 -0.04 3.20 2.96 3hocA1 HIS 147 HD2 -1.99 0.01 -0.16 -0.04 6.97 4.78 3hocA1 HIS 147 HE1 -0.20 0.07 -0.03 -0.04 7.75 7.55 3hocA1 TYR 148 H 0.07 0.59 0.07 -0.55 8.29 8.47 3hocA1 TYR 148 HA -0.05 0.09 0.39 -0.75 4.56 4.24 3hocA1 TYR 148 HB2 0.16 0.09 0.12 -0.04 3.06 3.38 3hocA1 TYR 148 HB3 0.07 0.05 0.02 -0.04 2.98 3.09 3hocA1 TYR 148 HD2 0.09 0.06 0.03 -0.04 7.15 7.29 3hocA1 TYR 148 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.81 3hocA1 SER 149 H 0.02 0.41 -0.03 -0.55 8.46 8.32 3hocA1 SER 149 HA 0.10 0.22 0.82 -0.75 4.49 4.88 3hocA1 SER 149 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 3hocA1 SER 149 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.84 3hocA1 ILE 150 H -0.15 0.13 -0.19 -0.55 8.25 7.49 3hocA1 ILE 150 HA -0.11 0.29 1.06 -0.75 4.18 4.66 3hocA1 ILE 150 HB -0.21 0.05 0.19 -0.04 1.89 1.88 3hocA1 ILE 150 HG12 -0.11 0.07 -0.13 -0.04 1.49 1.27 3hocA1 ILE 150 HG13 -0.16 -0.01 -0.40 -0.04 1.21 0.59 3hocA1 ILE 150 HG23 -0.08 -0.04 -0.09 -0.04 0.93 0.68 3hocA1 ILE 150 HD13 -0.20 -0.06 -0.18 -0.04 0.88 0.41 3hocA1 SER 151 H -0.21 0.52 0.30 -0.55 8.46 8.53 3hocA1 SER 151 HA -0.12 0.03 0.39 -0.75 4.49 4.03 3hocA1 SER 151 HB2 -0.33 0.05 0.27 -0.04 3.95 3.91 3hocA1 SER 151 HB3 -0.19 -0.03 0.06 -0.04 3.93 3.72 3hocA1 MET 152 H -0.27 0.42 0.03 -0.55 8.47 8.10 3hocA1 MET 152 HA -0.20 0.00 0.39 -0.75 4.52 3.96 3hocA1 MET 152 HB2 -0.17 0.11 0.14 -0.04 2.15 2.19 3hocA1 MET 152 HB3 -0.11 -0.07 -0.02 -0.04 2.03 1.79 3hocA1 MET 152 HG2 -1.16 0.09 -0.03 -0.04 2.63 1.49 3hocA1 MET 152 HG3 -0.46 -0.06 -0.06 -0.04 2.56 1.94 3hocA1 MET 152 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.01 3hocA1 PRO 153 HA -0.03 0.03 0.09 -0.51 4.44 4.02 3hocA1 PRO 153 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.14 3hocA1 PRO 153 HB3 -0.05 0.01 0.03 -0.04 2.02 1.96 3hocA1 PRO 153 HG2 -0.06 0.27 -0.22 -0.04 2.03 1.98 3hocA1 PRO 153 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 3hocA1 PRO 153 HD2 -0.10 0.03 -0.80 -0.04 3.68 2.76 3hocA1 PRO 153 HD3 -0.07 0.15 -0.16 -0.04 3.65 3.53 3hocA1 GLN 166 HA 0.02 -0.13 0.21 -0.75 4.36 3.70 3hocA1 GLN 166 HB2 0.03 -0.11 0.02 -0.04 2.15 2.05 3hocA1 GLN 166 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3hocA1 GLN 166 HG2 0.02 0.05 0.04 -0.04 2.40 2.47 3hocA1 GLN 166 HG3 0.03 0.09 -0.30 -0.04 2.39 2.17 3hocA1 GLN 166 HE21 0.06 0.04 -0.09 -0.04 6.97 6.94 3hocA1 GLN 166 HE22 0.05 0.06 -0.02 -0.04 7.69 7.74 3hocA1 THR 167 H 0.03 0.00 0.09 -0.55 8.28 7.85 3hocA1 THR 167 HA 0.00 0.17 0.29 -0.75 4.39 4.10 3hocA1 THR 167 HB 0.04 0.02 0.13 -0.04 4.32 4.47 3hocA1 THR 167 HG23 0.04 0.02 0.09 -0.04 1.22 1.33 3hocA1 PRO 168 HA -0.03 0.25 0.38 -0.51 4.44 4.52 3hocA1 PRO 168 HB2 -0.10 -0.10 0.04 -0.04 2.28 2.08 3hocA1 PRO 168 HB3 -0.14 0.16 0.06 -0.04 2.02 2.06 3hocA1 PRO 168 HG2 -0.13 -0.00 0.07 -0.04 2.03 1.93 3hocA1 PRO 168 HG3 -0.10 0.18 0.07 -0.04 2.03 2.14 3hocA1 PRO 168 HD2 -0.02 -0.02 0.21 -0.04 3.68 3.81 3hocA1 PRO 168 HD3 -0.03 0.22 0.19 -0.04 3.65 3.99 3hocA1 LYS 169 H 0.06 0.09 -0.14 -0.55 8.42 7.87 3hocA1 LYS 169 HA 0.13 0.10 0.45 -0.75 4.32 4.25 3hocA1 LYS 169 HB2 0.18 0.00 0.05 -0.04 1.87 2.07 3hocA1 LYS 169 HB3 0.14 -0.04 0.04 -0.04 1.79 1.88 3hocA1 LYS 169 HG2 0.25 0.06 -0.36 -0.04 1.46 1.36 3hocA1 LYS 169 HG3 0.43 -0.01 -0.05 -0.04 1.46 1.78 3hocA1 LYS 169 HD2 0.24 -0.03 -0.03 -0.04 1.69 1.82 3hocA1 LYS 169 HD3 0.17 0.01 -0.05 -0.04 1.68 1.77 3hocA1 LYS 169 HE2 0.18 0.08 -0.06 -0.04 2.99 3.15 3hocA1 LYS 169 HE3 0.37 -0.04 -0.06 -0.04 2.99 3.22 3hocA1 GLN 170 H 0.09 0.06 -0.29 -0.55 8.47 7.78 3hocA1 GLN 170 HA 0.13 0.02 0.31 -0.75 4.36 4.06 3hocA1 GLN 170 HB2 0.06 0.17 0.01 -0.04 2.15 2.35 3hocA1 GLN 170 HB3 0.07 0.05 -0.01 -0.04 2.02 2.08 3hocA1 GLN 170 HG2 0.07 0.03 0.01 -0.04 2.40 2.47 3hocA1 GLN 170 HG3 0.08 -0.13 0.02 -0.04 2.39 2.33 3hocA1 GLN 170 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 3hocA1 GLN 170 HE22 0.05 -0.00 0.01 -0.04 7.69 7.71 3hocA1 ARG 171 H 0.07 0.50 -0.32 -0.55 8.46 8.16 3hocA1 ARG 171 HA 0.10 0.02 0.36 -0.75 4.34 4.07 3hocA1 ARG 171 HB2 0.03 0.11 -0.05 -0.04 1.90 1.96 3hocA1 ARG 171 HB3 0.03 0.07 0.03 -0.04 1.80 1.89 3hocA1 ARG 171 HG2 0.06 -0.00 -0.10 -0.04 1.67 1.59 3hocA1 ARG 171 HG3 0.06 -0.08 0.08 -0.04 1.67 1.69 3hocA1 ARG 171 HD2 0.00 -0.04 0.75 -0.04 3.22 3.89 3hocA1 ARG 171 HD3 -0.02 -0.00 -0.20 -0.04 3.22 2.96 3hocA1 LEU 172 H 0.12 0.50 -0.07 -0.55 8.37 8.37 3hocA1 LEU 172 HA 0.17 0.14 0.53 -0.75 4.35 4.43 3hocA1 LEU 172 HB2 0.03 0.10 0.09 -0.04 1.64 1.82 3hocA1 LEU 172 HB3 0.18 -0.06 0.11 -0.04 1.64 1.83 3hocA1 LEU 172 HG 0.36 -0.08 -0.27 -0.04 1.64 1.60 3hocA1 LEU 172 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 3hocA1 LEU 172 HD23 -0.19 -0.03 -0.08 -0.04 0.89 0.55 3hocA1 LEU 173 H 0.33 0.60 -0.12 -0.55 8.37 8.64 3hocA1 LEU 173 HA 0.26 -0.03 0.30 -0.75 4.35 4.12 3hocA1 LEU 173 HB2 0.32 0.00 0.02 -0.04 1.64 1.94 3hocA1 LEU 173 HB3 0.16 0.09 0.05 -0.04 1.64 1.90 3hocA1 LEU 173 HG 0.03 0.06 -0.18 -0.04 1.64 1.50 3hocA1 LEU 173 HD13 -0.21 -0.04 -0.19 -0.04 0.93 0.45 3hocA1 LEU 173 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3hocA1 GLY 174 H 0.17 0.57 -0.30 -0.55 8.43 8.33 3hocA1 GLY 174 HA2 0.07 -0.03 0.40 -0.51 4.01 3.94 3hocA1 GLY 174 HA3 0.11 0.09 0.27 -0.51 4.01 3.97 3hocA1 TRP 175 H 0.34 0.51 -0.17 -0.55 7.97 8.10 3hocA1 TRP 175 HA 0.04 0.01 0.46 -0.75 4.62 4.38 3hocA1 TRP 175 HB2 0.05 0.09 0.16 -0.04 3.23 3.49 3hocA1 TRP 175 HB3 0.07 0.07 0.18 -0.04 3.23 3.50 3hocA1 TRP 175 HD1 0.03 -0.01 0.02 -0.04 7.22 7.22 3hocA1 TRP 175 HE1 0.04 0.02 -0.01 -0.04 10.20 10.20 3hocA1 TRP 175 HE3 0.06 -0.01 -0.25 -0.04 7.59 7.35 3hocA1 TRP 175 HZ2 0.07 0.07 -0.10 -0.04 7.44 7.44 3hocA1 TRP 175 HZ3 0.00 -0.06 -0.10 -0.04 7.13 6.93 3hocA1 TRP 175 HH2 0.15 0.04 -0.16 -0.04 7.19 7.18 3hocA1 ILE 176 H 0.41 0.57 -0.16 -0.55 8.25 8.52 3hocA1 ILE 176 HA 0.10 0.04 0.34 -0.75 4.18 3.90 3hocA1 ILE 176 HB 0.27 0.10 0.10 -0.04 1.89 2.31 3hocA1 ILE 176 HG12 0.42 -0.02 -0.03 -0.04 1.49 1.83 3hocA1 ILE 176 HG13 0.58 0.14 0.01 -0.04 1.21 1.89 3hocA1 ILE 176 HG23 0.31 -0.03 -0.19 -0.04 0.93 0.98 3hocA1 ILE 176 HD13 0.41 -0.04 -0.14 -0.04 0.88 1.07 3hocA1 GLN 177 H 0.06 0.60 -0.11 -0.55 8.47 8.47 3hocA1 GLN 177 HA -0.06 0.03 0.37 -0.75 4.36 3.95 3hocA1 GLN 177 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 3hocA1 GLN 177 HB3 -0.03 -0.05 -0.03 -0.04 2.02 1.86 3hocA1 GLN 177 HG2 -0.04 -0.04 0.11 -0.04 2.40 2.39 3hocA1 GLN 177 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 3hocA1 GLN 177 HE21 -0.01 -0.14 -0.00 -0.04 6.97 6.77 3hocA1 GLN 177 HE22 -0.04 0.49 0.13 -0.04 7.69 8.23 3hocA1 ASN 178 H -0.10 0.55 -0.28 -0.55 8.53 8.15 3hocA1 ASN 178 HA -0.11 -0.03 0.46 -0.75 4.76 4.32 3hocA1 ASN 178 HB2 -0.10 -0.01 0.11 -0.04 2.88 2.83 3hocA1 ASN 178 HB3 -0.30 0.16 0.12 -0.04 2.79 2.74 3hocA1 ASN 178 HD21 -0.13 -0.07 -0.05 -0.04 7.03 6.74 3hocA1 ASN 178 HD22 -0.29 0.08 -0.09 -0.04 7.74 7.40 3hocA1 LYS 179 H -0.41 0.43 -0.17 -0.55 8.42 7.72 3hocA1 LYS 179 HA -0.31 0.02 0.53 -0.75 4.32 3.81 3hocA1 LYS 179 HB2 -0.45 0.11 0.17 -0.04 1.87 1.65 3hocA1 LYS 179 HB3 -0.30 -0.10 -0.02 -0.04 1.79 1.33 3hocA1 LYS 179 HG2 -1.27 0.03 0.01 -0.04 1.46 0.19 3hocA1 LYS 179 HG3 -1.47 -0.04 -0.04 -0.04 1.46 -0.14 3hocA1 LYS 179 HD2 -0.21 -0.03 -0.10 -0.04 1.69 1.30 3hocA1 LYS 179 HD3 -0.30 -0.01 0.03 -0.04 1.68 1.35 3hocA1 LYS 179 HE2 -0.36 -0.03 -0.03 -0.04 2.99 2.52 3hocA1 LYS 179 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.85 3hocA1 LEU 180 H -0.16 0.43 -0.36 -0.55 8.37 7.73 3hocA1 LEU 180 HA -0.15 0.12 0.91 -0.75 4.35 4.49 3hocA1 LEU 180 HB2 -0.14 0.05 0.12 -0.04 1.64 1.63 3hocA1 LEU 180 HB3 -0.20 -0.18 0.07 -0.04 1.64 1.29 3hocA1 LEU 180 HG -0.15 0.07 -0.32 -0.04 1.64 1.21 3hocA1 LEU 180 HD13 -0.13 -0.05 -0.08 -0.04 0.93 0.63 3hocA1 LEU 180 HD23 -0.31 0.04 -0.33 -0.04 0.89 0.25 3hocA1 PRO 181 HA -0.06 0.17 0.42 -0.51 4.44 4.45 3hocA1 PRO 181 HB2 -0.04 -0.07 -0.04 -0.04 2.28 2.09 3hocA1 PRO 181 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 3hocA1 PRO 181 HG2 -0.06 -0.04 0.04 -0.04 2.03 1.93 3hocA1 PRO 181 HG3 -0.08 0.27 0.06 -0.04 2.03 2.23 3hocA1 PRO 181 HD2 -0.07 -0.04 0.09 -0.04 3.68 3.62 3hocA1 PRO 181 HD3 -0.11 0.33 -0.89 -0.04 3.65 2.93 3hocA1 GLN 182 H -0.04 0.14 -0.24 -0.55 8.47 7.79 3hocA1 GLN 182 HA -0.01 0.10 0.50 -0.75 4.36 4.20 3hocA1 GLN 182 HB2 0.05 -0.04 0.11 -0.04 2.15 2.23 3hocA1 GLN 182 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 3hocA1 GLN 182 HG2 0.10 0.01 -0.35 -0.04 2.40 2.12 3hocA1 GLN 182 HG3 0.22 -0.04 -0.05 -0.04 2.39 2.48 3hocA1 GLN 182 HE21 -0.06 0.13 0.01 -0.04 6.97 7.01 3hocA1 GLN 182 HE22 0.35 -0.08 -0.04 -0.04 7.69 7.88 3hocA1 LEU 183 H -0.07 0.46 -0.53 -0.55 8.37 7.68 3hocA1 LEU 183 HA -0.06 0.18 0.92 -0.75 4.35 4.64 3hocA1 LEU 183 HB2 -0.17 0.13 0.06 -0.04 1.64 1.62 3hocA1 LEU 183 HB3 -0.19 -0.08 -0.10 -0.04 1.64 1.23 3hocA1 LEU 183 HG -0.08 -0.06 -0.29 -0.04 1.64 1.17 3hocA1 LEU 183 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.42 3hocA1 LEU 183 HD23 0.05 0.05 -0.07 -0.04 0.89 0.88 3hocA1 PRO 184 HA -0.08 0.19 0.48 -0.51 4.44 4.52 3hocA1 PRO 184 HB2 -0.07 -0.05 0.16 -0.04 2.28 2.28 3hocA1 PRO 184 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 3hocA1 PRO 184 HG2 -0.08 -0.05 0.09 -0.04 2.03 1.95 3hocA1 PRO 184 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 3hocA1 PRO 184 HD2 -0.08 0.04 0.16 -0.04 3.68 3.76 3hocA1 PRO 184 HD3 -0.05 0.26 0.12 -0.04 3.65 3.93 3hocA1 ILE 185 H -0.13 0.58 0.08 -0.55 8.25 8.23 3hocA1 ILE 185 HA -0.26 -0.07 0.53 -0.75 4.18 3.62 3hocA1 ILE 185 HB -0.11 0.10 0.08 -0.04 1.89 1.92 3hocA1 ILE 185 HG12 -0.21 0.23 -0.08 -0.04 1.49 1.39 3hocA1 ILE 185 HG13 -0.19 0.06 -0.09 -0.04 1.21 0.95 3hocA1 ILE 185 HG23 -0.17 -0.04 -0.12 -0.04 0.93 0.56 3hocA1 ILE 185 HD13 -0.65 -0.04 -0.14 -0.04 0.88 0.01 3hocA1 THR 186 H -0.16 -0.08 0.25 -0.55 8.28 7.74 3hocA1 THR 186 HA -0.07 0.31 0.93 -0.75 4.39 4.80 3hocA1 THR 186 HB -0.03 -0.03 0.09 -0.04 4.32 4.30 3hocA1 THR 186 HG23 -0.05 0.06 -0.26 -0.04 1.22 0.92 3hocA1 ASN 187 H -0.14 0.03 0.20 -0.55 8.53 8.07 3hocA1 ASN 187 HA -0.05 0.28 0.78 -0.75 4.76 5.02 3hocA1 ASN 187 HB2 0.07 -0.08 0.13 -0.04 2.88 2.95 3hocA1 ASN 187 HB3 0.00 0.18 -0.17 -0.04 2.79 2.76 3hocA1 ASN 187 HD21 -0.05 0.00 0.01 -0.04 7.03 6.96 3hocA1 ASN 187 HD22 -0.03 0.16 -0.06 -0.04 7.74 7.77 3hocA1 PHE 188 H 0.25 0.17 0.05 -0.55 8.34 8.25 3hocA1 PHE 188 HA 0.50 0.29 0.82 -0.75 4.62 5.48 3hocA1 PHE 188 HB2 0.08 -0.07 0.09 -0.04 3.15 3.22 3hocA1 PHE 188 HB3 0.03 0.05 0.18 -0.04 3.06 3.29 3hocA1 PHE 188 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.10 3hocA1 PHE 188 HE2 0.10 0.07 -0.13 -0.04 7.38 7.37 3hocA1 PHE 188 HZ 0.14 0.04 -0.24 -0.04 7.32 7.22 3hocA1 SER 189 H 0.29 -0.07 -0.30 -0.55 8.46 7.83 3hocA1 SER 189 HA 0.23 0.28 0.46 -0.75 4.49 4.70 3hocA1 SER 189 HB2 0.06 0.14 0.01 -0.04 3.95 4.12 3hocA1 SER 189 HB3 0.08 0.10 -0.04 -0.04 3.93 4.03 3hocA1 ARG 190 H 0.07 0.13 0.11 -0.55 8.46 8.22 3hocA1 ARG 190 HA 0.04 0.18 0.28 -0.75 4.34 4.09 3hocA1 ARG 190 HB2 0.00 0.04 0.14 -0.04 1.90 2.03 3hocA1 ARG 190 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 3hocA1 ARG 190 HG2 -0.02 0.04 0.01 -0.04 1.67 1.65 3hocA1 ARG 190 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.54 3hocA1 ARG 190 HD2 -0.00 -0.02 0.08 -0.04 3.22 3.24 3hocA1 ARG 190 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 3hocA1 ASP 191 H -0.07 -0.01 -0.19 -0.55 8.40 7.58 3hocA1 ASP 191 HA -0.24 0.11 0.34 -0.75 4.63 4.10 3hocA1 ASP 191 HB2 -0.74 0.08 -0.03 -0.04 2.71 1.98 3hocA1 ASP 191 HB3 -0.84 0.09 0.00 -0.04 2.70 1.91 3hocA1 TRP 192 H 0.13 0.38 -0.70 -0.55 7.97 7.23 3hocA1 TRP 192 HA 0.04 0.03 0.53 -0.75 4.62 4.45 3hocA1 TRP 192 HB2 0.06 0.23 -0.08 -0.04 3.23 3.40 3hocA1 TRP 192 HB3 0.08 -0.02 -0.01 -0.04 3.23 3.24 3hocA1 TRP 192 HD1 0.05 -0.20 -0.33 -0.04 7.22 6.70 3hocA1 TRP 192 HE1 -0.18 0.34 0.16 -0.04 10.20 10.48 3hocA1 TRP 192 HE3 0.04 -0.14 -0.21 -0.04 7.59 7.24 3hocA1 TRP 192 HZ2 -0.08 0.05 -0.11 -0.04 7.44 7.26 3hocA1 TRP 192 HZ3 -0.08 0.11 -0.38 -0.04 7.13 6.74 3hocA1 TRP 192 HH2 -0.06 0.10 -0.11 -0.04 7.19 7.08 3hocA1 GLN 193 H 0.08 0.45 -0.21 -0.55 8.47 8.23 3hocA1 GLN 193 HA 0.13 0.14 0.17 -0.75 4.36 4.05 3hocA1 GLN 193 HB2 0.07 0.01 0.05 -0.04 2.15 2.24 3hocA1 GLN 193 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 3hocA1 GLN 193 HG2 0.04 -0.05 -0.09 -0.04 2.40 2.26 3hocA1 GLN 193 HG3 0.05 0.27 0.06 -0.04 2.39 2.73 3hocA1 GLN 193 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 3hocA1 GLN 193 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 3hocA1 SER 194 H 0.07 0.11 -0.13 -0.55 8.46 7.96 3hocA1 SER 194 HA 0.08 0.24 0.58 -0.75 4.49 4.63 3hocA1 SER 194 HB2 0.11 0.01 0.13 -0.04 3.95 4.16 3hocA1 SER 194 HB3 0.06 0.06 0.10 -0.04 3.93 4.11 3hocA1 GLY 195 H 0.18 0.23 -0.40 -0.55 8.43 7.89 3hocA1 GLY 195 HA2 0.25 0.10 0.24 -0.51 4.01 4.09 3hocA1 GLY 195 HA3 0.22 0.16 0.53 -0.51 4.01 4.42 3hocA1 ARG 196 H 0.23 0.07 -0.48 -0.55 8.46 7.73 3hocA1 ARG 196 HA 0.47 0.13 0.41 -0.75 4.34 4.59 3hocA1 ARG 196 HB2 0.19 -0.04 -0.02 -0.04 1.90 1.99 3hocA1 ARG 196 HB3 0.36 0.08 -0.09 -0.04 1.80 2.12 3hocA1 ARG 196 HG2 0.45 0.14 -0.09 -0.04 1.67 2.12 3hocA1 ARG 196 HG3 0.35 0.00 -0.27 -0.04 1.67 1.72 3hocA1 ARG 196 HD2 0.20 0.20 -0.16 -0.04 3.22 3.42 3hocA1 ARG 196 HD3 0.16 -0.10 -0.08 -0.04 3.22 3.16 3hocA1 ALA 197 H 0.04 0.11 -0.09 -0.55 8.40 7.91 3hocA1 ALA 197 HA -0.31 0.13 0.43 -0.75 4.34 3.83 3hocA1 ALA 197 HB3 -0.52 0.04 -0.00 -0.04 1.41 0.88 3hocA1 LEU 198 H 0.28 0.05 -0.51 -0.55 8.37 7.64 3hocA1 LEU 198 HA 0.30 0.13 0.44 -0.75 4.35 4.47 3hocA1 LEU 198 HB2 0.34 0.15 0.03 -0.04 1.64 2.13 3hocA1 LEU 198 HB3 0.31 0.03 -0.09 -0.04 1.64 1.85 3hocA1 LEU 198 HG 0.49 -0.08 -0.05 -0.04 1.64 1.96 3hocA1 LEU 198 HD13 0.20 0.00 -0.01 -0.04 0.93 1.09 3hocA1 LEU 198 HD23 0.21 0.02 -0.07 -0.04 0.89 1.00 3hocA1 GLY 199 H 0.24 0.33 -0.14 -0.55 8.43 8.31 3hocA1 GLY 199 HA2 0.12 0.04 0.47 -0.51 4.01 4.13 3hocA1 GLY 199 HA3 -0.37 0.03 0.31 -0.51 4.01 3.47 3hocA1 ALA 200 H -0.53 0.47 -0.25 -0.55 8.40 7.54 3hocA1 ALA 200 HA -1.87 0.01 0.44 -0.75 4.34 2.18 3hocA1 ALA 200 HB3 -1.50 0.03 0.04 -0.04 1.41 -0.07 3hocA1 LEU 201 H -0.19 0.50 -0.20 -0.55 8.37 7.93 3hocA1 LEU 201 HA -0.12 0.10 0.38 -0.75 4.35 3.95 3hocA1 LEU 201 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 3hocA1 LEU 201 HB3 -0.03 0.03 0.14 -0.04 1.64 1.74 3hocA1 LEU 201 HG -0.23 0.03 -0.25 -0.04 1.64 1.15 3hocA1 LEU 201 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 3hocA1 LEU 201 HD23 -0.61 -0.01 -0.05 -0.04 0.89 0.18 3hocA1 VAL 202 H 0.04 0.53 -0.16 -0.55 8.24 8.10 3hocA1 VAL 202 HA 0.31 0.11 0.35 -0.75 4.13 4.15 3hocA1 VAL 202 HB 0.18 -0.01 0.11 -0.04 2.12 2.35 3hocA1 VAL 202 HG13 0.23 -0.01 -0.15 -0.04 0.97 1.00 3hocA1 VAL 202 HG23 0.38 0.09 -0.01 -0.04 0.95 1.37 3hocA1 ASP 203 H -0.07 0.41 -0.36 -0.55 8.40 7.83 3hocA1 ASP 203 HA 0.05 0.04 0.32 -0.75 4.63 4.29 3hocA1 ASP 203 HB2 0.03 0.15 0.08 -0.04 2.71 2.93 3hocA1 ASP 203 HB3 -0.04 0.12 0.01 -0.04 2.70 2.76 3hocA1 SER 204 H -0.09 0.51 -0.17 -0.55 8.46 8.17 3hocA1 SER 204 HA -0.02 -0.01 0.53 -0.75 4.49 4.23 3hocA1 SER 204 HB2 -0.10 0.03 0.16 -0.04 3.95 4.01 3hocA1 SER 204 HB3 -0.14 0.02 0.14 -0.04 3.93 3.91 3hocA1 CYS 205 H 0.07 0.19 -0.63 -0.55 8.50 7.58 3hocA1 CYS 205 HA 0.11 0.08 0.47 -0.75 4.58 4.48 3hocA1 CYS 205 HB2 0.21 0.09 0.11 -0.04 2.97 3.35 3hocA1 CYS 205 HB3 0.19 -0.02 0.00 -0.04 2.97 3.11 3hocA1 ALA 206 H 0.07 0.13 -0.47 -0.55 8.40 7.58 3hocA1 ALA 206 HA 0.04 0.10 0.48 -0.75 4.34 4.20 3hocA1 ALA 206 HB3 0.05 0.01 -0.01 -0.04 1.41 1.43 3hocA1 PRO 207 HA 0.03 -0.07 0.52 -0.51 4.44 4.41 3hocA1 PRO 207 HB2 0.01 -0.04 0.11 -0.04 2.28 2.31 3hocA1 PRO 207 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 3hocA1 PRO 207 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 3hocA1 PRO 207 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 3hocA1 PRO 207 HD2 0.01 0.04 0.11 -0.04 3.68 3.80 3hocA1 PRO 207 HD3 0.03 0.27 -0.18 -0.04 3.65 3.72 3hocA1 GLY 208 H 0.03 0.01 0.18 -0.55 8.43 8.10 3hocA1 GLY 208 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 3hocA1 GLY 208 HA3 -0.04 0.25 0.86 -0.51 4.01 4.57 3hocA1 LEU 209 H 0.00 0.53 0.09 -0.55 8.37 8.44 3hocA1 LEU 209 HA -0.06 0.10 0.62 -0.75 4.35 4.25 3hocA1 LEU 209 HB2 0.08 0.04 0.00 -0.04 1.64 1.72 3hocA1 LEU 209 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.59 3hocA1 LEU 209 HG -0.04 0.21 0.02 -0.04 1.64 1.79 3hocA1 LEU 209 HD13 0.18 0.03 -0.11 -0.04 0.93 1.00 3hocA1 LEU 209 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.40 3hocA1 CYS 210 H 0.09 0.10 -0.11 -0.55 8.50 8.03 3hocA1 CYS 210 HA 0.22 0.22 0.68 -0.75 4.58 4.95 3hocA1 CYS 210 HB2 0.03 0.17 0.21 -0.04 2.97 3.35 3hocA1 CYS 210 HB3 0.04 -0.11 0.11 -0.04 2.97 2.97 3hocA1 PRO 211 HA 0.07 0.07 0.28 -0.51 4.44 4.36 3hocA1 PRO 211 HB2 0.01 0.02 -0.08 -0.04 2.28 2.19 3hocA1 PRO 211 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 3hocA1 PRO 211 HG2 0.04 0.08 -0.00 -0.04 2.03 2.10 3hocA1 PRO 211 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 3hocA1 PRO 211 HD2 0.12 0.09 -0.08 -0.04 3.68 3.77 3hocA1 PRO 211 HD3 0.08 0.28 -0.91 -0.04 3.65 3.06 3hocA1 ASP 212 H 0.00 0.14 -0.45 -0.55 8.40 7.55 3hocA1 ASP 212 HA -0.28 0.23 0.72 -0.75 4.63 4.55 3hocA1 ASP 212 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 3hocA1 ASP 212 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.64 3hocA1 TRP 213 H -0.31 0.50 -0.32 -0.55 7.97 7.29 3hocA1 TRP 213 HA -2.84 0.01 0.29 -0.75 4.62 1.33 3hocA1 TRP 213 HB2 -0.79 -0.00 0.00 -0.04 3.23 2.40 3hocA1 TRP 213 HB3 -0.95 0.11 -0.05 -0.04 3.23 2.30 3hocA1 TRP 213 HD1 -0.25 0.36 -0.01 -0.04 7.22 7.28 3hocA1 TRP 213 HE1 -0.13 0.06 -0.02 -0.04 10.20 10.07 3hocA1 TRP 213 HE3 -0.20 -0.07 -0.40 -0.04 7.59 6.88 3hocA1 TRP 213 HZ2 -0.10 0.05 -0.03 -0.04 7.44 7.32 3hocA1 TRP 213 HZ3 -0.10 -0.03 -0.14 -0.04 7.13 6.82 3hocA1 TRP 213 HH2 -0.09 0.03 -0.08 -0.04 7.19 7.01 3hocA1 ASP 214 H -1.62 0.14 -0.43 -0.55 8.40 5.94 3hocA1 ASP 214 HA -0.76 0.07 0.27 -0.75 4.63 3.46 3hocA1 ASP 214 HB2 -2.52 0.02 0.03 -0.04 2.71 0.20 3hocA1 ASP 214 HB3 -0.91 0.02 -0.02 -0.04 2.70 1.74 3hocA1 SER 215 H -0.33 0.44 -0.37 -0.55 8.46 7.65 3hocA1 SER 215 HA -0.07 0.18 0.84 -0.75 4.49 4.68 3hocA1 SER 215 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.97 3hocA1 SER 215 HB3 -0.11 -0.04 -0.01 -0.04 3.93 3.74 3hocA1 TRP 216 H 0.10 0.42 -0.29 -0.55 7.97 7.66 3hocA1 TRP 216 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 3hocA1 TRP 216 HB2 0.13 0.22 0.11 -0.04 3.23 3.65 3hocA1 TRP 216 HB3 0.09 -0.04 -0.08 -0.04 3.23 3.15 3hocA1 TRP 216 HD1 0.03 0.00 -0.19 -0.04 7.22 7.03 3hocA1 TRP 216 HE1 0.08 -0.03 -0.20 -0.04 10.20 10.01 3hocA1 TRP 216 HE3 0.17 -0.04 -0.18 -0.04 7.59 7.50 3hocA1 TRP 216 HZ2 0.14 0.03 -0.06 -0.04 7.44 7.51 3hocA1 TRP 216 HZ3 0.16 0.08 0.02 -0.04 7.13 7.35 3hocA1 TRP 216 HH2 0.15 0.01 -0.04 -0.04 7.19 7.28 3hocA1 ASP 217 H 0.12 0.10 0.15 -0.55 8.40 8.22 3hocA1 ASP 217 HA 0.09 0.14 0.58 -0.75 4.63 4.68 3hocA1 ASP 217 HB2 0.04 0.11 0.12 -0.04 2.71 2.94 3hocA1 ASP 217 HB3 0.02 -0.03 0.18 -0.04 2.70 2.84 3hocA1 ALA 218 H 0.08 0.25 0.18 -0.55 8.40 8.37 3hocA1 ALA 218 HA 0.11 0.12 0.25 -0.75 4.34 4.08 3hocA1 ALA 218 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 3hocA1 SER 219 H 0.04 0.01 -0.62 -0.55 8.46 7.35 3hocA1 SER 219 HA 0.02 0.17 0.68 -0.75 4.49 4.61 3hocA1 SER 219 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 3hocA1 SER 219 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 3hocA1 LYS 220 H 0.03 0.58 -0.35 -0.55 8.42 8.12 3hocA1 LYS 220 HA -0.01 0.16 0.87 -0.75 4.32 4.59 3hocA1 LYS 220 HB2 -0.04 0.11 0.23 -0.04 1.87 2.12 3hocA1 LYS 220 HB3 -0.06 -0.14 0.17 -0.04 1.79 1.73 3hocA1 LYS 220 HG2 -0.00 -0.08 -0.22 -0.04 1.46 1.11 3hocA1 LYS 220 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 3hocA1 LYS 220 HD2 -0.01 0.20 0.02 -0.04 1.69 1.86 3hocA1 LYS 220 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 3hocA1 LYS 220 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3hocA1 LYS 220 HE3 -0.04 -0.10 0.05 -0.04 2.99 2.86 3hocA1 PRO 221 HA 0.07 0.32 0.23 -0.51 4.44 4.54 3hocA1 PRO 221 HB2 0.03 -0.08 0.05 -0.04 2.28 2.24 3hocA1 PRO 221 HB3 0.06 0.50 0.20 -0.04 2.02 2.74 3hocA1 PRO 221 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3hocA1 PRO 221 HG3 0.04 0.18 0.09 -0.04 2.03 2.29 3hocA1 PRO 221 HD2 0.01 0.02 0.03 -0.04 3.68 3.70 3hocA1 PRO 221 HD3 0.02 0.11 -0.87 -0.04 3.65 2.87 3hocA1 VAL 222 H 0.01 0.17 -0.07 -0.55 8.24 7.80 3hocA1 VAL 222 HA 0.02 0.14 0.27 -0.75 4.13 3.79 3hocA1 VAL 222 HB -0.01 0.00 -0.00 -0.04 2.12 2.07 3hocA1 VAL 222 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 3hocA1 VAL 222 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 3hocA1 THR 223 H -0.04 0.08 -0.32 -0.55 8.28 7.45 3hocA1 THR 223 HA -0.07 0.05 0.39 -0.75 4.39 4.01 3hocA1 THR 223 HB -0.10 0.06 0.09 -0.04 4.32 4.33 3hocA1 THR 223 HG23 -0.17 0.01 -0.11 -0.04 1.22 0.91 3hocA1 ASN 224 H -0.12 0.65 -0.05 -0.55 8.53 8.47 3hocA1 ASN 224 HA -0.81 0.00 0.46 -0.75 4.76 3.66 3hocA1 ASN 224 HB2 0.07 0.18 0.22 -0.04 2.88 3.31 3hocA1 ASN 224 HB3 0.26 -0.07 -0.11 -0.04 2.79 2.83 3hocA1 ASN 224 HD21 0.12 0.15 -0.20 -0.04 7.03 7.05 3hocA1 ASN 224 HD22 0.18 0.30 -0.11 -0.04 7.74 8.07 3hocA1 ALA 225 H 0.03 0.65 -0.11 -0.55 8.40 8.42 3hocA1 ALA 225 HA 0.19 0.01 0.39 -0.75 4.34 4.17 3hocA1 ALA 225 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 3hocA1 ARG 226 H -0.01 0.57 -0.18 -0.55 8.46 8.29 3hocA1 ARG 226 HA 0.04 -0.01 0.49 -0.75 4.34 4.11 3hocA1 ARG 226 HB2 0.00 -0.10 0.11 -0.04 1.90 1.87 3hocA1 ARG 226 HB3 -0.02 0.20 0.21 -0.04 1.80 2.15 3hocA1 ARG 226 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.52 3hocA1 ARG 226 HG3 0.02 -0.04 -0.16 -0.04 1.67 1.45 3hocA1 ARG 226 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3hocA1 ARG 226 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3hocA1 GLU 227 H -0.07 0.54 -0.09 -0.55 8.60 8.43 3hocA1 GLU 227 HA 0.06 0.02 0.50 -0.75 4.29 4.11 3hocA1 GLU 227 HB2 -0.16 -0.02 0.13 -0.04 2.09 2.01 3hocA1 GLU 227 HB3 -0.36 0.14 0.20 -0.04 1.99 1.93 3hocA1 GLU 227 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3hocA1 GLU 227 HG3 0.36 0.02 -0.21 -0.04 2.34 2.46 3hocA1 ALA 228 H 0.21 0.52 -0.15 -0.55 8.40 8.43 3hocA1 ALA 228 HA 0.41 0.05 0.38 -0.75 4.34 4.43 3hocA1 ALA 228 HB3 0.45 0.03 -0.09 -0.04 1.41 1.77 3hocA1 MET 229 H 0.18 0.59 -0.07 -0.55 8.47 8.62 3hocA1 MET 229 HA 0.31 0.09 0.32 -0.75 4.52 4.48 3hocA1 MET 229 HB2 0.07 -0.00 0.13 -0.04 2.15 2.31 3hocA1 MET 229 HB3 0.07 -0.01 0.01 -0.04 2.03 2.07 3hocA1 MET 229 HG2 0.15 0.01 -0.04 -0.04 2.63 2.71 3hocA1 MET 229 HG3 0.15 0.11 0.09 -0.04 2.56 2.88 3hocA1 MET 229 HE3 -0.56 0.02 -0.17 -0.04 2.10 1.35 3hocA1 GLN 230 H 0.14 0.52 -0.20 -0.55 8.47 8.38 3hocA1 GLN 230 HA 0.08 0.05 0.59 -0.75 4.36 4.33 3hocA1 GLN 230 HB2 0.06 0.01 0.15 -0.04 2.15 2.33 3hocA1 GLN 230 HB3 0.10 0.08 0.13 -0.04 2.02 2.29 3hocA1 GLN 230 HG2 0.05 -0.03 0.01 -0.04 2.40 2.38 3hocA1 GLN 230 HG3 0.06 -0.01 -0.03 -0.04 2.39 2.37 3hocA1 GLN 230 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 3hocA1 GLN 230 HE22 -0.01 0.00 0.05 -0.04 7.69 7.69 3hocA1 GLN 231 H 0.22 0.44 -0.20 -0.55 8.47 8.38 3hocA1 GLN 231 HA 0.39 0.02 0.56 -0.75 4.36 4.58 3hocA1 GLN 231 HB2 0.29 0.15 0.17 -0.04 2.15 2.71 3hocA1 GLN 231 HB3 0.30 -0.04 -0.03 -0.04 2.02 2.22 3hocA1 GLN 231 HG2 0.26 0.11 0.14 -0.04 2.40 2.87 3hocA1 GLN 231 HG3 0.28 0.03 -0.01 -0.04 2.39 2.65 3hocA1 GLN 231 HE21 0.12 -0.06 0.09 -0.04 6.97 7.08 3hocA1 GLN 231 HE22 0.15 0.42 0.20 -0.04 7.69 8.42 3hocA1 ALA 232 H 0.24 0.40 -0.22 -0.55 8.40 8.27 3hocA1 ALA 232 HA 0.17 0.08 0.39 -0.75 4.34 4.22 3hocA1 ALA 232 HB3 0.19 0.04 0.06 -0.04 1.41 1.66 3hocA1 ASP 233 H 0.12 0.19 -0.42 -0.55 8.40 7.74 3hocA1 ASP 233 HA 0.01 0.19 0.39 -0.75 4.63 4.47 3hocA1 ASP 233 HB2 0.07 0.18 0.19 -0.04 2.71 3.11 3hocA1 ASP 233 HB3 0.03 -0.01 0.21 -0.04 2.70 2.88 3hocA1 ASP 234 H -0.01 0.64 0.03 -0.55 8.40 8.51 3hocA1 ASP 234 HA -0.25 0.02 0.38 -0.75 4.63 4.03 3hocA1 ASP 234 HB2 -0.22 0.08 0.19 -0.04 2.71 2.72 3hocA1 ASP 234 HB3 -0.76 -0.04 0.03 -0.04 2.70 1.88 3hocA1 TRP 235 H 0.13 0.48 -0.20 -0.55 7.97 7.83 3hocA1 TRP 235 HA 0.02 0.17 0.89 -0.75 4.62 4.96 3hocA1 TRP 235 HB2 0.06 0.17 0.10 -0.04 3.23 3.52 3hocA1 TRP 235 HB3 0.04 -0.02 0.05 -0.04 3.23 3.26 3hocA1 TRP 235 HD1 0.07 0.01 0.11 -0.04 7.22 7.37 3hocA1 TRP 235 HE1 0.05 -0.06 -0.00 -0.04 10.20 10.15 3hocA1 TRP 235 HE3 0.03 0.05 0.06 -0.04 7.59 7.69 3hocA1 TRP 235 HZ2 0.03 -0.06 -0.01 -0.04 7.44 7.36 3hocA1 TRP 235 HZ3 0.02 -0.02 0.01 -0.04 7.13 7.10 3hocA1 TRP 235 HH2 0.02 -0.05 -0.00 -0.04 7.19 7.12 3hocA1 LEU 236 H 0.11 0.25 -0.07 -0.55 8.37 8.12 3hocA1 LEU 236 HA 0.09 0.20 0.94 -0.75 4.35 4.83 3hocA1 LEU 236 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 3hocA1 LEU 236 HB3 -0.03 0.05 0.15 -0.04 1.64 1.77 3hocA1 LEU 236 HG 0.18 -0.12 -0.18 -0.04 1.64 1.49 3hocA1 LEU 236 HD13 0.15 -0.00 -0.00 -0.04 0.93 1.04 3hocA1 LEU 236 HD23 0.12 0.05 -0.09 -0.04 0.89 0.93 3hocA1 GLY 237 H -0.01 0.13 -0.16 -0.55 8.43 7.84 3hocA1 GLY 237 HA2 -0.06 0.07 0.30 -0.51 4.01 3.82 3hocA1 GLY 237 HA3 -0.05 0.02 0.42 -0.51 4.01 3.90 3hocA1 ILE 238 H -0.07 0.43 -0.14 -0.55 8.25 7.92 3hocA1 ILE 238 HA -0.14 0.23 0.74 -0.75 4.18 4.25 3hocA1 ILE 238 HB -0.25 -0.14 -0.10 -0.04 1.89 1.36 3hocA1 ILE 238 HG12 -0.33 0.17 -0.19 -0.04 1.49 1.11 3hocA1 ILE 238 HG13 -0.28 -0.00 -0.22 -0.04 1.21 0.67 3hocA1 ILE 238 HG23 -0.47 -0.01 -0.16 -0.04 0.93 0.25 3hocA1 ILE 238 HD13 -1.22 -0.02 -0.12 -0.04 0.88 -0.52 3hocA1 PRO 239 HA 0.03 0.05 0.36 -0.51 4.44 4.37 3hocA1 PRO 239 HB2 0.02 -0.08 -0.08 -0.04 2.28 2.10 3hocA1 PRO 239 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 3hocA1 PRO 239 HG2 0.02 -0.06 0.04 -0.04 2.03 1.99 3hocA1 PRO 239 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 3hocA1 PRO 239 HD2 -0.07 0.13 0.28 -0.04 3.68 3.98 3hocA1 PRO 239 HD3 -0.07 0.39 0.18 -0.04 3.65 4.11 3hocA1 GLN 240 H 0.06 0.11 0.04 -0.55 8.47 8.14 3hocA1 GLN 240 HA 0.16 0.19 0.72 -0.75 4.36 4.68 3hocA1 GLN 240 HB2 0.03 -0.08 0.18 -0.04 2.15 2.23 3hocA1 GLN 240 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 3hocA1 GLN 240 HG2 0.10 0.12 -0.10 -0.04 2.40 2.48 3hocA1 GLN 240 HG3 0.07 0.01 0.01 -0.04 2.39 2.43 3hocA1 GLN 240 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 3hocA1 GLN 240 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 3hocA1 VAL 241 H 0.27 0.44 -0.09 -0.55 8.24 8.30 3hocA1 VAL 241 HA 0.13 0.02 0.26 -0.75 4.13 3.79 3hocA1 VAL 241 HB 0.28 -0.03 0.03 -0.04 2.12 2.36 3hocA1 VAL 241 HG13 0.17 0.04 -0.22 -0.04 0.97 0.92 3hocA1 VAL 241 HG23 0.36 0.04 -0.14 -0.04 0.95 1.17 3hocA1 ILE 242 H 0.04 0.18 -0.23 -0.55 8.25 7.69 3hocA1 ILE 242 HA 0.03 0.08 0.61 -0.75 4.18 4.14 3hocA1 ILE 242 HB 0.06 0.06 -0.06 -0.04 1.89 1.90 3hocA1 ILE 242 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.34 3hocA1 ILE 242 HG13 0.01 -0.05 0.04 -0.04 1.21 1.17 3hocA1 ILE 242 HG23 -0.30 0.02 -0.19 -0.04 0.93 0.42 3hocA1 ILE 242 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.60 3hocA1 THR 243 H -0.01 0.03 0.06 -0.55 8.28 7.80 3hocA1 THR 243 HA -0.04 0.35 0.75 -0.75 4.39 4.69 3hocA1 THR 243 HB -0.01 0.04 0.14 -0.04 4.32 4.45 3hocA1 THR 243 HG23 0.00 0.05 -0.03 -0.04 1.22 1.20 3hocA1 PRO 244 HA -0.02 0.13 0.42 -0.51 4.44 4.46 3hocA1 PRO 244 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 3hocA1 PRO 244 HB3 0.01 0.06 -0.05 -0.04 2.02 2.00 3hocA1 PRO 244 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 3hocA1 PRO 244 HG3 0.00 0.14 -0.02 -0.04 2.03 2.12 3hocA1 PRO 244 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 3hocA1 PRO 244 HD3 -0.04 0.31 0.18 -0.04 3.65 4.06 3hocA1 GLU 245 H 0.00 0.15 -0.16 -0.55 8.60 8.05 3hocA1 GLU 245 HA 0.02 0.11 0.40 -0.75 4.29 4.05 3hocA1 GLU 245 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 3hocA1 GLU 245 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 3hocA1 GLU 245 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3hocA1 GLU 245 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3hocA1 GLU 246 H 0.00 0.04 -0.39 -0.55 8.60 7.71 3hocA1 GLU 246 HA 0.04 0.07 0.50 -0.75 4.29 4.14 3hocA1 GLU 246 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 3hocA1 GLU 246 HB3 0.02 0.00 0.01 -0.04 1.99 1.97 3hocA1 GLU 246 HG2 0.02 0.01 -0.01 -0.04 2.34 2.33 3hocA1 GLU 246 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.23 3hocA1 ILE 247 H -0.01 0.48 -0.15 -0.55 8.25 8.02 3hocA1 ILE 247 HA 0.02 0.02 0.21 -0.75 4.18 3.67 3hocA1 ILE 247 HB -0.08 0.04 -0.06 -0.04 1.89 1.75 3hocA1 ILE 247 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 3hocA1 ILE 247 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 3hocA1 ILE 247 HG23 0.03 0.03 -0.08 -0.04 0.93 0.86 3hocA1 ILE 247 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 3hocA1 VAL 248 H 0.04 0.24 -0.39 -0.55 8.24 7.59 3hocA1 VAL 248 HA 0.09 0.16 0.64 -0.75 4.13 4.27 3hocA1 VAL 248 HB 0.06 0.14 0.14 -0.04 2.12 2.42 3hocA1 VAL 248 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 3hocA1 VAL 248 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.76 3hocA1 ASP 249 H 0.04 0.26 -0.52 -0.55 8.40 7.64 3hocA1 ASP 249 HA 0.02 0.07 0.40 -0.75 4.63 4.38 3hocA1 ASP 249 HB2 0.06 0.12 0.16 -0.04 2.71 3.01 3hocA1 ASP 249 HB3 0.06 -0.03 0.02 -0.04 2.70 2.70 3hocA1 PRO 250 HA -0.04 0.11 0.43 -0.51 4.44 4.43 3hocA1 PRO 250 HB2 -0.12 -0.02 -0.00 -0.04 2.28 2.09 3hocA1 PRO 250 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 3hocA1 PRO 250 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 3hocA1 PRO 250 HG3 -0.02 0.09 0.12 -0.04 2.03 2.18 3hocA1 PRO 250 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 3hocA1 PRO 250 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 3hocA1 ASN 251 H -0.12 0.02 -0.49 -0.55 8.53 7.40 3hocA1 ASN 251 HA -0.32 0.25 0.81 -0.75 4.76 4.75 3hocA1 ASN 251 HB2 -0.66 -0.08 0.02 -0.04 2.88 2.12 3hocA1 ASN 251 HB3 -1.51 -0.01 0.12 -0.04 2.79 1.34 3hocA1 ASN 251 HD21 -0.43 0.04 -0.07 -0.04 7.03 6.53 3hocA1 ASN 251 HD22 -0.57 -0.05 -0.05 -0.04 7.74 7.03 3hocA1 VAL 252 H -0.02 0.52 -0.35 -0.55 8.24 7.84 3hocA1 VAL 252 HA 0.08 -0.06 0.33 -0.75 4.13 3.73 3hocA1 VAL 252 HB 0.05 0.13 0.03 -0.04 2.12 2.28 3hocA1 VAL 252 HG13 0.06 0.03 -0.09 -0.04 0.97 0.92 3hocA1 VAL 252 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 3hocA1 ASP 253 H 0.06 0.08 0.19 -0.55 8.40 8.18 3hocA1 ASP 253 HA -0.01 0.11 0.66 -0.75 4.63 4.64 3hocA1 ASP 253 HB2 0.00 0.11 0.17 -0.04 2.71 2.95 3hocA1 ASP 253 HB3 -0.06 -0.02 0.15 -0.04 2.70 2.73 3hocA1 LYS 254 H -0.14 0.19 0.20 -0.55 8.42 8.11 3hocA1 LYS 254 HA 0.01 0.37 0.41 -0.75 4.32 4.35 3hocA1 LYS 254 HB2 0.05 -0.02 0.02 -0.04 1.87 1.89 3hocA1 LYS 254 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 3hocA1 LYS 254 HG2 -0.38 -0.07 0.14 -0.04 1.46 1.12 3hocA1 LYS 254 HG3 -0.57 0.02 -0.07 -0.04 1.46 0.80 3hocA1 LYS 254 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.62 3hocA1 LYS 254 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 3hocA1 LYS 254 HE2 -0.24 -0.01 0.02 -0.04 2.99 2.72 3hocA1 LYS 254 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 3hocA1 HIS 255 H -0.45 0.07 -0.09 -0.55 8.41 7.39 3hocA1 HIS 255 HA -0.42 0.13 0.42 -0.75 4.63 4.01 3hocA1 HIS 255 HB2 -0.62 -0.06 0.03 -0.04 3.26 2.57 3hocA1 HIS 255 HB3 -1.84 0.09 0.01 -0.04 3.20 1.41 3hocA1 HIS 255 HD2 -0.46 -0.01 0.02 -0.04 6.97 6.47 3hocA1 HIS 255 HE1 0.05 0.04 -0.01 -0.04 7.75 7.78 3hocA1 SER 256 H -0.10 0.06 -0.41 -0.55 8.46 7.46 3hocA1 SER 256 HA 0.14 0.10 0.44 -0.75 4.49 4.41 3hocA1 SER 256 HB2 -0.03 0.20 0.05 -0.04 3.95 4.12 3hocA1 SER 256 HB3 0.02 0.04 -0.06 -0.04 3.93 3.88 3hocA1 VAL 257 H -0.01 0.31 -0.20 -0.55 8.24 7.79 3hocA1 VAL 257 HA 0.04 0.03 0.42 -0.75 4.13 3.86 3hocA1 VAL 257 HB 0.04 0.19 0.22 -0.04 2.12 2.53 3hocA1 VAL 257 HG13 -0.19 -0.03 -0.16 -0.04 0.97 0.54 3hocA1 VAL 257 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 3hocA1 MET 258 H -0.09 0.51 -0.11 -0.55 8.47 8.23 3hocA1 MET 258 HA -0.36 0.04 0.35 -0.75 4.52 3.79 3hocA1 MET 258 HB2 0.11 0.06 0.09 -0.04 2.15 2.37 3hocA1 MET 258 HB3 -0.13 0.03 -0.07 -0.04 2.03 1.83 3hocA1 MET 258 HG2 -1.90 0.01 -0.03 -0.04 2.63 0.66 3hocA1 MET 258 HG3 -0.53 0.12 0.04 -0.04 2.56 2.15 3hocA1 MET 258 HE3 0.07 0.01 -0.07 -0.04 2.10 2.07 3hocA1 THR 259 H 0.11 0.35 -0.36 -0.55 8.28 7.83 3hocA1 THR 259 HA 0.02 0.06 0.31 -0.75 4.39 4.03 3hocA1 THR 259 HB 0.18 0.10 0.08 -0.04 4.32 4.64 3hocA1 THR 259 HG23 -0.08 -0.00 -0.17 -0.04 1.22 0.93 3hocA1 TYR 260 H 0.20 0.40 -0.21 -0.55 8.29 8.13 3hocA1 TYR 260 HA 0.13 0.05 0.40 -0.75 4.56 4.38 3hocA1 TYR 260 HB2 0.08 -0.14 0.05 -0.04 3.06 3.01 3hocA1 TYR 260 HB3 0.02 0.08 0.13 -0.04 2.98 3.17 3hocA1 TYR 260 HD2 0.04 -0.06 -0.00 -0.04 7.15 7.09 3hocA1 TYR 260 HE2 0.13 0.09 -0.11 -0.04 6.85 6.92 3hocA1 LEU 261 H 0.01 0.48 -0.16 -0.55 8.37 8.15 3hocA1 LEU 261 HA -0.13 0.04 0.26 -0.75 4.35 3.77 3hocA1 LEU 261 HB2 -0.10 0.01 0.04 -0.04 1.64 1.55 3hocA1 LEU 261 HB3 -0.13 0.00 -0.00 -0.04 1.64 1.47 3hocA1 LEU 261 HG -0.20 0.06 -0.00 -0.04 1.64 1.46 3hocA1 LEU 261 HD13 -0.89 -0.04 -0.13 -0.04 0.93 -0.17 3hocA1 LEU 261 HD23 -0.57 -0.01 -0.08 -0.04 0.89 0.19 3hocA1 SER 262 H -0.03 0.48 -0.34 -0.55 8.46 8.03 3hocA1 SER 262 HA -0.11 0.00 0.41 -0.75 4.49 4.04 3hocA1 SER 262 HB2 -0.07 0.12 -0.03 -0.04 3.95 3.93 3hocA1 SER 262 HB3 -0.07 -0.02 0.03 -0.04 3.93 3.84 3hocA1 GLN 263 H -0.03 0.26 -0.64 -0.55 8.47 7.52 3hocA1 GLN 263 HA -0.05 0.12 0.61 -0.75 4.36 4.29 3hocA1 GLN 263 HB2 -0.23 0.06 0.04 -0.04 2.15 1.98 3hocA1 GLN 263 HB3 -0.14 -0.02 0.09 -0.04 2.02 1.91 3hocA1 GLN 263 HG2 0.10 -0.05 0.01 -0.04 2.40 2.42 3hocA1 GLN 263 HG3 0.08 0.12 0.03 -0.04 2.39 2.58 3hocA1 GLN 263 HE21 0.18 0.13 0.08 -0.04 6.97 7.32 3hocA1 GLN 263 HE22 -0.26 0.24 0.11 -0.04 7.69 7.74 3hocA1 PHE 264 H 0.16 0.35 -0.14 -0.55 8.34 8.16 3hocA1 PHE 264 HA -0.09 0.08 0.59 -0.75 4.62 4.44 3hocA1 PHE 264 HB2 -0.17 0.14 0.15 -0.04 3.15 3.22 3hocA1 PHE 264 HB3 0.12 -0.03 -0.03 -0.04 3.06 3.08 3hocA1 PHE 264 HD2 -0.07 0.07 0.02 -0.04 7.28 7.26 3hocA1 PHE 264 HE2 -0.39 -0.05 -0.12 -0.04 7.38 6.78 3hocA1 PHE 264 HZ 0.12 -0.09 -0.09 -0.04 7.32 7.23 3hocA1 PRO 265 HA -0.65 0.06 0.30 -0.51 4.44 3.64 3hocA1 PRO 265 HB2 -0.50 0.14 0.05 -0.04 2.28 1.92 3hocA1 PRO 265 HB3 -1.26 -0.03 0.05 -0.04 2.02 0.73 3hocA1 PRO 265 HG2 -0.56 0.03 0.05 -0.04 2.03 1.51 3hocA1 PRO 265 HG3 -1.83 -0.07 0.00 -0.04 2.03 0.09 3hocA1 PRO 265 HD2 -0.30 0.23 -0.35 -0.04 3.68 3.22 3hocA1 PRO 265 HD3 -0.44 0.11 0.13 -0.04 3.65 3.41