============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 -18.502 -4.092 32.434 -99.200 -91.000 TRP 10 1.040 -18.743 -5.236 24.771 -99.200 -91.000 TRP6 10 1.020 -17.319 -3.354 24.793 -99.200 -91.000 HIS 14 0.900 -16.300 -4.697 20.599 -99.200 -91.000 HIS 48 0.900 -4.606 11.345 20.436 -99.200 -91.000 HIS 51 0.900 0.987 2.469 20.328 -99.200 -91.000 PHE 57 1.000 12.811 -0.468 31.745 -99.200 -91.000 PHE 71 1.000 -9.540 7.716 19.370 -99.200 -91.000 TRP 100 1.040 -21.165 1.475 32.593 -99.200 -91.000 TRP6 100 1.020 -22.581 -0.132 31.613 -99.200 -91.000 HIS 105 0.900 -19.093 7.133 22.566 -99.200 -91.000 TYR 106 0.840 -16.586 3.966 20.927 -99.200 -91.000 TRP 121 1.040 -34.070 -1.498 19.809 -99.200 -91.000 TRP6 121 1.020 -33.907 -3.851 20.004 -99.200 -91.000 PHE 134 1.000 -31.921 -2.708 30.852 -99.200 -91.000 TRP 138 1.040 -33.971 -8.694 31.478 -99.200 -91.000 TRP6 138 1.020 -34.829 -8.834 29.289 -99.200 -91.000 TRP 159 1.040 -42.040 -16.048 23.595 -99.200 -91.000 TRP6 159 1.020 -42.975 -14.688 25.286 -99.200 -91.000 TRP 162 1.040 -39.371 -21.730 26.447 -99.200 -91.000 TRP6 162 1.020 -37.634 -20.251 25.831 -99.200 -91.000 TRP 181 1.040 -30.571 -19.908 13.718 -99.200 -91.000 TRP6 181 1.020 -30.129 -20.238 11.425 -99.200 -91.000 HIS 201 0.900 -23.866 -0.444 35.550 -99.200 -91.000 TYR 206 0.840 -26.924 -11.524 25.789 -99.200 -91.000 PHE 210 1.000 -30.513 -9.685 21.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3horA1 LYS 43 HA -0.04 -0.03 0.23 -0.75 4.32 3.72 3horA1 LYS 43 HB2 -0.03 0.03 0.06 -0.04 1.87 1.90 3horA1 LYS 43 HB3 -0.03 0.01 -0.10 -0.04 1.79 1.63 3horA1 LYS 43 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 3horA1 LYS 43 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 3horA1 LYS 43 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 3horA1 LYS 43 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 3horA1 LYS 43 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3horA1 LYS 43 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3horA1 ILE 44 H -0.06 0.28 0.12 -0.55 8.25 8.04 3horA1 ILE 44 HA -0.05 0.07 0.39 -0.75 4.18 3.84 3horA1 ILE 44 HB -0.06 -0.03 0.16 -0.04 1.89 1.92 3horA1 ILE 44 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.47 3horA1 ILE 44 HG13 -0.03 -0.01 0.08 -0.04 1.21 1.21 3horA1 ILE 44 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 3horA1 ILE 44 HD13 -0.02 0.06 0.01 -0.04 0.88 0.89 3horA1 GLN 45 H -0.16 0.17 -0.07 -0.55 8.47 7.87 3horA1 GLN 45 HA -0.41 0.06 0.44 -0.75 4.36 3.69 3horA1 GLN 45 HB2 -0.30 -0.06 0.12 -0.04 2.15 1.87 3horA1 GLN 45 HB3 -0.29 0.04 0.06 -0.04 2.02 1.79 3horA1 GLN 45 HG2 -1.13 0.04 -0.19 -0.04 2.40 1.08 3horA1 GLN 45 HG3 -1.08 -0.02 -0.00 -0.04 2.39 1.24 3horA1 GLN 45 HE21 -0.48 0.04 -0.03 -0.04 6.97 6.46 3horA1 GLN 45 HE22 -0.31 -0.01 -0.04 -0.04 7.69 7.29 3horA1 GLN 46 H -0.16 0.18 -0.36 -0.55 8.47 7.59 3horA1 GLN 46 HA -0.09 0.05 0.41 -0.75 4.36 3.98 3horA1 GLN 46 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.10 3horA1 GLN 46 HB3 -0.05 0.16 0.15 -0.04 2.02 2.24 3horA1 GLN 46 HG2 0.01 0.05 -0.22 -0.04 2.40 2.21 3horA1 GLN 46 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.32 3horA1 GLN 46 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 3horA1 GLN 46 HE22 0.02 -0.08 0.02 -0.04 7.69 7.61 3horA1 ASN 47 H -0.05 0.49 0.05 -0.55 8.53 8.47 3horA1 ASN 47 HA 0.03 0.00 0.44 -0.75 4.76 4.48 3horA1 ASN 47 HB2 -0.02 0.04 0.17 -0.04 2.88 3.03 3horA1 ASN 47 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 3horA1 ASN 47 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 3horA1 ASN 47 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.56 3horA1 THR 48 H -0.06 0.49 -0.26 -0.55 8.28 7.90 3horA1 THR 48 HA 0.11 0.33 0.41 -0.75 4.39 4.49 3horA1 THR 48 HB -0.12 -0.01 0.14 -0.04 4.32 4.29 3horA1 THR 48 HG23 0.21 0.01 -0.25 -0.04 1.22 1.15 3horA1 PHE 49 H 0.02 0.54 0.01 -0.55 8.34 8.36 3horA1 PHE 49 HA 0.15 0.05 0.38 -0.75 4.62 4.44 3horA1 PHE 49 HB2 0.08 0.03 0.14 -0.04 3.15 3.36 3horA1 PHE 49 HB3 0.12 -0.07 0.01 -0.04 3.06 3.07 3horA1 PHE 49 HD2 0.04 -0.04 -0.05 -0.04 7.28 7.20 3horA1 PHE 49 HE2 0.05 0.05 -0.09 -0.04 7.38 7.35 3horA1 PHE 49 HZ -0.25 -0.08 -0.08 -0.04 7.32 6.88 3horA1 THR 50 H 0.21 0.57 -0.34 -0.55 8.28 8.16 3horA1 THR 50 HA 0.19 -0.06 0.41 -0.75 4.39 4.17 3horA1 THR 50 HB 0.10 0.21 0.18 -0.04 4.32 4.77 3horA1 THR 50 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.03 3horA1 ARG 51 H 0.14 0.66 0.09 -0.55 8.46 8.81 3horA1 ARG 51 HA 0.08 -0.04 0.36 -0.75 4.34 4.00 3horA1 ARG 51 HB2 0.16 0.18 0.23 -0.04 1.90 2.43 3horA1 ARG 51 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 3horA1 ARG 51 HG2 0.06 -0.14 0.09 -0.04 1.67 1.64 3horA1 ARG 51 HG3 0.08 0.24 0.12 -0.04 1.67 2.06 3horA1 ARG 51 HD2 0.06 0.21 -0.01 -0.04 3.22 3.44 3horA1 ARG 51 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.16 3horA1 TRP 52 H 0.41 0.54 -0.31 -0.55 7.97 8.06 3horA1 TRP 52 HA 0.07 0.06 0.41 -0.75 4.62 4.41 3horA1 TRP 52 HB2 0.16 0.02 0.03 -0.04 3.23 3.41 3horA1 TRP 52 HB3 0.16 0.01 0.13 -0.04 3.23 3.49 3horA1 TRP 52 HD1 0.10 0.06 -0.02 -0.04 7.22 7.32 3horA1 TRP 52 HE1 0.14 0.11 -0.03 -0.04 10.20 10.38 3horA1 TRP 52 HE3 0.03 0.01 -0.05 -0.04 7.59 7.53 3horA1 TRP 52 HZ2 -0.11 0.09 -0.09 -0.04 7.44 7.29 3horA1 TRP 52 HZ3 -0.13 -0.08 -0.06 -0.04 7.13 6.82 3horA1 TRP 52 HH2 -0.24 0.01 -0.20 -0.04 7.19 6.72 3horA1 CYS 53 H 0.50 0.60 0.01 -0.55 8.50 9.07 3horA1 CYS 53 HA -0.04 0.00 0.43 -0.75 4.58 4.21 3horA1 CYS 53 HB2 0.19 0.22 0.27 -0.04 2.97 3.61 3horA1 CYS 53 HB3 0.09 -0.13 -0.05 -0.04 2.97 2.83 3horA1 ASN 54 H 0.06 0.63 -0.20 -0.55 8.53 8.48 3horA1 ASN 54 HA -0.03 -0.08 0.34 -0.75 4.76 4.24 3horA1 ASN 54 HB2 0.02 0.17 0.11 -0.04 2.88 3.13 3horA1 ASN 54 HB3 -0.02 0.00 0.01 -0.04 2.79 2.75 3horA1 ASN 54 HD21 0.03 0.33 0.03 -0.04 7.03 7.38 3horA1 ASN 54 HD22 0.03 -0.01 -0.10 -0.04 7.74 7.63 3horA1 GLU 55 H -0.13 0.49 -0.29 -0.55 8.60 8.12 3horA1 GLU 55 HA -0.17 -0.01 0.46 -0.75 4.29 3.82 3horA1 GLU 55 HB2 -0.21 0.09 0.21 -0.04 2.09 2.14 3horA1 GLU 55 HB3 -0.66 0.05 0.07 -0.04 1.99 1.41 3horA1 GLU 55 HG2 -0.22 0.03 0.04 -0.04 2.34 2.14 3horA1 GLU 55 HG3 -0.27 0.00 0.06 -0.04 2.34 2.09 3horA1 HIS 56 H -0.33 0.38 -0.09 -0.55 8.41 7.83 3horA1 HIS 56 HA -0.24 0.14 0.67 -0.75 4.63 4.45 3horA1 HIS 56 HB2 -0.40 0.01 0.08 -0.04 3.26 2.91 3horA1 HIS 56 HB3 -0.31 -0.01 0.04 -0.04 3.20 2.87 3horA1 HIS 56 HD2 -1.49 0.13 -0.09 -0.04 6.97 5.47 3horA1 HIS 56 HE1 -0.24 0.08 -0.05 -0.04 7.75 7.49 3horA1 LEU 57 H -0.09 0.44 -0.09 -0.55 8.37 8.09 3horA1 LEU 57 HA -0.06 0.09 0.54 -0.75 4.35 4.17 3horA1 LEU 57 HB2 -0.05 0.07 -0.02 -0.04 1.64 1.60 3horA1 LEU 57 HB3 -0.04 -0.13 -0.08 -0.04 1.64 1.35 3horA1 LEU 57 HG -0.05 0.17 -0.11 -0.04 1.64 1.60 3horA1 LEU 57 HD13 -0.02 -0.07 -0.25 -0.04 0.93 0.55 3horA1 LEU 57 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 3horA1 LYS 58 H -0.10 0.37 -0.40 -0.55 8.42 7.73 3horA1 LYS 58 HA -0.05 0.00 0.62 -0.75 4.32 4.14 3horA1 LYS 58 HB2 -0.10 0.24 0.15 -0.04 1.87 2.12 3horA1 LYS 58 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.67 3horA1 LYS 58 HG2 -0.05 -0.12 0.06 -0.04 1.46 1.31 3horA1 LYS 58 HG3 -0.07 0.37 0.11 -0.04 1.46 1.83 3horA1 LYS 58 HD2 -0.09 0.09 0.07 -0.04 1.69 1.72 3horA1 LYS 58 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 3horA1 LYS 58 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 3horA1 LYS 58 HE3 -0.05 -0.00 -0.13 -0.04 2.99 2.77 3horA1 CYS 59 H -0.08 0.33 -0.33 -0.55 8.50 7.87 3horA1 CYS 59 HA -0.05 0.05 0.32 -0.75 4.58 4.15 3horA1 CYS 59 HB2 -0.06 0.15 0.06 -0.04 2.97 3.07 3horA1 CYS 59 HB3 -0.05 -0.03 0.18 -0.04 2.97 3.03 3horA1 VAL 60 H -0.05 0.11 -0.90 -0.55 8.24 6.85 3horA1 VAL 60 HA -0.04 0.13 0.62 -0.75 4.13 4.09 3horA1 VAL 60 HB -0.05 -0.00 -0.11 -0.04 2.12 1.92 3horA1 VAL 60 HG13 -0.04 -0.04 -0.03 -0.04 0.97 0.82 3horA1 VAL 60 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.74 3horA1 SER 61 H -0.04 0.31 -0.01 -0.55 8.46 8.17 3horA1 SER 61 HA -0.03 0.05 0.39 -0.75 4.49 4.14 3horA1 SER 61 HB2 -0.02 0.14 0.17 -0.04 3.95 4.20 3horA1 SER 61 HB3 -0.02 -0.08 0.18 -0.04 3.93 3.96 3horA1 LYS 62 H -0.04 0.66 0.11 -0.55 8.42 8.60 3horA1 LYS 62 HA -0.02 0.11 0.73 -0.75 4.32 4.38 3horA1 LYS 62 HB2 -0.04 0.00 -0.07 -0.04 1.87 1.72 3horA1 LYS 62 HB3 -0.03 -0.13 -0.01 -0.04 1.79 1.58 3horA1 LYS 62 HG2 -0.02 0.13 -0.23 -0.04 1.46 1.30 3horA1 LYS 62 HG3 -0.03 0.13 -0.57 -0.04 1.46 0.95 3horA1 LYS 62 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.48 3horA1 LYS 62 HD3 -0.03 -0.13 -0.10 -0.04 1.68 1.38 3horA1 LYS 62 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 3horA1 LYS 62 HE3 -0.02 0.13 -0.06 -0.04 2.99 2.99 3horA1 ARG 63 H -0.02 0.20 0.07 -0.55 8.46 8.16 3horA1 ARG 63 HA -0.01 0.14 0.73 -0.75 4.34 4.44 3horA1 ARG 63 HB2 -0.02 0.09 -0.34 -0.04 1.90 1.59 3horA1 ARG 63 HB3 -0.01 -0.06 -0.07 -0.04 1.80 1.61 3horA1 ARG 63 HG2 0.00 0.10 -0.29 -0.04 1.67 1.43 3horA1 ARG 63 HG3 -0.01 0.03 0.02 -0.04 1.67 1.66 3horA1 ARG 63 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.08 3horA1 ARG 63 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 3horA1 ILE 64 H 0.01 0.20 0.02 -0.55 8.25 7.94 3horA1 ILE 64 HA 0.01 0.04 0.73 -0.75 4.18 4.21 3horA1 ILE 64 HB 0.04 0.09 -0.03 -0.04 1.89 1.96 3horA1 ILE 64 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.28 3horA1 ILE 64 HG13 0.02 0.03 -0.16 -0.04 1.21 1.05 3horA1 ILE 64 HG23 0.04 -0.02 -0.36 -0.04 0.93 0.54 3horA1 ILE 64 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 3horA1 ALA 65 H 0.01 -0.01 0.11 -0.55 8.40 7.97 3horA1 ALA 65 HA 0.01 0.27 0.82 -0.75 4.34 4.69 3horA1 ALA 65 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3horA1 ASN 66 H 0.02 0.05 0.14 -0.55 8.53 8.19 3horA1 ASN 66 HA 0.02 0.23 0.87 -0.75 4.76 5.13 3horA1 ASN 66 HB2 0.01 0.15 -0.06 -0.04 2.88 2.94 3horA1 ASN 66 HB3 0.01 -0.03 0.19 -0.04 2.79 2.92 3horA1 ASN 66 HD21 0.01 0.08 0.00 -0.04 7.03 7.08 3horA1 ASN 66 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 3horA1 LEU 67 H 0.04 0.30 0.08 -0.55 8.37 8.25 3horA1 LEU 67 HA 0.05 0.07 0.20 -0.75 4.35 3.91 3horA1 LEU 67 HB2 0.07 0.07 0.02 -0.04 1.64 1.77 3horA1 LEU 67 HB3 0.06 0.01 -0.02 -0.04 1.64 1.65 3horA1 LEU 67 HG 0.09 -0.01 -0.11 -0.04 1.64 1.57 3horA1 LEU 67 HD13 0.09 0.00 -0.06 -0.04 0.93 0.92 3horA1 LEU 67 HD23 0.17 0.02 -0.10 -0.04 0.89 0.93 3horA1 GLN 68 H 0.03 0.02 -0.40 -0.55 8.47 7.56 3horA1 GLN 68 HA 0.03 0.11 0.34 -0.75 4.36 4.08 3horA1 GLN 68 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 3horA1 GLN 68 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 3horA1 GLN 68 HG2 0.01 0.03 -0.14 -0.04 2.40 2.26 3horA1 GLN 68 HG3 0.02 0.09 0.12 -0.04 2.39 2.57 3horA1 GLN 68 HE21 0.01 -0.05 0.09 -0.04 6.97 6.98 3horA1 GLN 68 HE22 0.01 0.36 0.20 -0.04 7.69 8.22 3horA1 THR 69 H 0.02 0.10 -0.16 -0.55 8.28 7.69 3horA1 THR 69 HA 0.01 0.30 0.94 -0.75 4.39 4.89 3horA1 THR 69 HB 0.00 0.03 0.03 -0.04 4.32 4.35 3horA1 THR 69 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 3horA1 ASP 70 H 0.02 0.56 0.17 -0.55 8.40 8.59 3horA1 ASP 70 HA 0.00 0.11 0.14 -0.75 4.63 4.13 3horA1 ASP 70 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 3horA1 ASP 70 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 3horA1 LEU 71 H 0.01 0.20 -0.61 -0.55 8.37 7.42 3horA1 LEU 71 HA -0.00 0.07 0.74 -0.75 4.35 4.40 3horA1 LEU 71 HB2 0.02 0.15 -0.09 -0.04 1.64 1.69 3horA1 LEU 71 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 3horA1 LEU 71 HG 0.03 -0.05 -0.18 -0.04 1.64 1.41 3horA1 LEU 71 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 3horA1 LEU 71 HD23 0.01 0.00 -0.18 -0.04 0.89 0.69 3horA1 SER 72 H 0.00 0.50 -0.11 -0.55 8.46 8.31 3horA1 SER 72 HA 0.01 0.11 0.14 -0.75 4.49 3.99 3horA1 SER 72 HB2 0.00 0.10 0.20 -0.04 3.95 4.21 3horA1 SER 72 HB3 0.01 0.07 0.17 -0.04 3.93 4.14 3horA1 ASP 73 H -0.01 0.12 -0.10 -0.55 8.40 7.87 3horA1 ASP 73 HA -0.00 0.17 0.73 -0.75 4.63 4.78 3horA1 ASP 73 HB2 -0.01 0.05 0.21 -0.04 2.71 2.91 3horA1 ASP 73 HB3 -0.01 0.10 0.10 -0.04 2.70 2.85 3horA1 GLY 74 H -0.02 0.28 -0.64 -0.55 8.43 7.51 3horA1 GLY 74 HA2 -0.04 0.08 0.25 -0.51 4.01 3.80 3horA1 GLY 74 HA3 -0.05 0.08 0.38 -0.51 4.01 3.92 3horA1 LEU 75 H -0.04 0.12 -0.67 -0.55 8.37 7.23 3horA1 LEU 75 HA -0.16 0.12 0.23 -0.75 4.35 3.79 3horA1 LEU 75 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.55 3horA1 LEU 75 HB3 -0.03 0.08 -0.03 -0.04 1.64 1.62 3horA1 LEU 75 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 3horA1 LEU 75 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 3horA1 LEU 75 HD23 0.06 0.02 0.01 -0.04 0.89 0.93 3horA1 ARG 76 H -0.04 0.12 -0.06 -0.55 8.46 7.93 3horA1 ARG 76 HA -0.05 0.16 0.48 -0.75 4.34 4.18 3horA1 ARG 76 HB2 -0.02 0.08 0.06 -0.04 1.90 1.99 3horA1 ARG 76 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.66 3horA1 ARG 76 HG2 -0.03 0.05 -0.06 -0.04 1.67 1.59 3horA1 ARG 76 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.55 3horA1 ARG 76 HD2 -0.01 -0.08 -0.22 -0.04 3.22 2.87 3horA1 ARG 76 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.05 3horA1 LEU 77 H -0.04 0.04 -0.38 -0.55 8.37 7.44 3horA1 LEU 77 HA -0.03 0.07 0.40 -0.75 4.35 4.04 3horA1 LEU 77 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 3horA1 LEU 77 HB3 -0.05 0.14 0.06 -0.04 1.64 1.74 3horA1 LEU 77 HG -0.03 0.03 -0.29 -0.04 1.64 1.30 3horA1 LEU 77 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 3horA1 LEU 77 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 3horA1 ILE 78 H -0.12 0.45 -0.25 -0.55 8.25 7.78 3horA1 ILE 78 HA -0.16 0.03 0.39 -0.75 4.18 3.68 3horA1 ILE 78 HB -0.28 0.13 0.12 -0.04 1.89 1.81 3horA1 ILE 78 HG12 -0.17 -0.05 -0.04 -0.04 1.49 1.19 3horA1 ILE 78 HG13 -0.15 0.02 -0.03 -0.04 1.21 1.01 3horA1 ILE 78 HG23 -0.31 -0.00 -0.13 -0.04 0.93 0.44 3horA1 ILE 78 HD13 -0.35 0.01 -0.08 -0.04 0.88 0.43 3horA1 ALA 79 H -0.11 0.37 -0.19 -0.55 8.40 7.93 3horA1 ALA 79 HA -0.10 0.07 0.45 -0.75 4.34 4.01 3horA1 ALA 79 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 3horA1 LEU 80 H -0.09 0.42 -0.29 -0.55 8.37 7.86 3horA1 LEU 80 HA -0.13 0.09 0.25 -0.75 4.35 3.81 3horA1 LEU 80 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.55 3horA1 LEU 80 HB3 -0.06 0.05 0.13 -0.04 1.64 1.71 3horA1 LEU 80 HG -0.15 0.02 -0.25 -0.04 1.64 1.22 3horA1 LEU 80 HD13 -0.27 0.01 0.00 -0.04 0.93 0.63 3horA1 LEU 80 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 3horA1 LEU 81 H -0.12 0.45 -0.20 -0.55 8.37 7.95 3horA1 LEU 81 HA -0.17 0.04 0.47 -0.75 4.35 3.93 3horA1 LEU 81 HB2 -0.19 0.04 0.11 -0.04 1.64 1.56 3horA1 LEU 81 HB3 -0.14 -0.01 -0.06 -0.04 1.64 1.39 3horA1 LEU 81 HG -0.03 0.08 0.03 -0.04 1.64 1.67 3horA1 LEU 81 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.87 3horA1 LEU 81 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 3horA1 GLU 82 H -0.20 0.50 -0.19 -0.55 8.60 8.16 3horA1 GLU 82 HA -0.20 0.05 0.34 -0.75 4.29 3.72 3horA1 GLU 82 HB2 -0.13 0.03 0.16 -0.04 2.09 2.11 3horA1 GLU 82 HB3 -0.10 0.06 0.04 -0.04 1.99 1.95 3horA1 GLU 82 HG2 -0.24 -0.02 -0.02 -0.04 2.34 2.03 3horA1 GLU 82 HG3 -0.26 0.07 0.05 -0.04 2.34 2.17 3horA1 VAL 83 H -0.13 0.53 -0.20 -0.55 8.24 7.89 3horA1 VAL 83 HA -0.08 0.05 0.45 -0.75 4.13 3.81 3horA1 VAL 83 HB -0.13 -0.02 0.08 -0.04 2.12 2.01 3horA1 VAL 83 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 3horA1 VAL 83 HG23 -0.08 0.06 -0.02 -0.04 0.95 0.87 3horA1 LEU 84 H -0.26 0.53 -0.09 -0.55 8.37 8.00 3horA1 LEU 84 HA -0.28 0.05 0.38 -0.75 4.35 3.74 3horA1 LEU 84 HB2 -0.64 -0.03 0.20 -0.04 1.64 1.14 3horA1 LEU 84 HB3 -1.26 -0.03 -0.01 -0.04 1.64 0.30 3horA1 LEU 84 HG -0.52 0.10 0.07 -0.04 1.64 1.25 3horA1 LEU 84 HD13 -0.20 -0.05 -0.09 -0.04 0.93 0.54 3horA1 LEU 84 HD23 -0.80 -0.01 -0.04 -0.04 0.89 -0.00 3horA1 SER 85 H -0.21 0.69 0.01 -0.55 8.46 8.41 3horA1 SER 85 HA 0.26 0.06 0.35 -0.75 4.49 4.40 3horA1 SER 85 HB2 0.42 -0.04 0.04 -0.04 3.95 4.33 3horA1 SER 85 HB3 0.32 -0.03 0.07 -0.04 3.93 4.25 3horA1 GLN 86 H -0.04 0.33 -0.57 -0.55 8.47 7.64 3horA1 GLN 86 HA -0.01 0.09 0.34 -0.75 4.36 4.02 3horA1 GLN 86 HB2 0.05 0.17 -0.05 -0.04 2.15 2.28 3horA1 GLN 86 HB3 0.02 -0.15 0.21 -0.04 2.02 2.06 3horA1 GLN 86 HG2 -0.00 0.30 -0.13 -0.04 2.40 2.52 3horA1 GLN 86 HG3 0.02 -0.09 -0.03 -0.04 2.39 2.25 3horA1 GLN 86 HE21 -0.02 -0.12 0.06 -0.04 6.97 6.84 3horA1 GLN 86 HE22 -0.01 0.07 0.06 -0.04 7.69 7.76 3horA1 LYS 87 H 0.09 -0.04 -0.61 -0.55 8.42 7.31 3horA1 LYS 87 HA 0.06 0.16 0.84 -0.75 4.32 4.63 3horA1 LYS 87 HB2 0.36 -0.06 -0.11 -0.04 1.87 2.03 3horA1 LYS 87 HB3 0.20 -0.04 0.12 -0.04 1.79 2.03 3horA1 LYS 87 HG2 0.11 -0.02 -0.03 -0.04 1.46 1.48 3horA1 LYS 87 HG3 0.16 0.23 -0.18 -0.04 1.46 1.63 3horA1 LYS 87 HD2 0.24 -0.03 -0.06 -0.04 1.69 1.80 3horA1 LYS 87 HD3 0.18 -0.04 -0.03 -0.04 1.68 1.75 3horA1 LYS 87 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.97 3horA1 LYS 87 HE3 0.08 0.08 -0.01 -0.04 2.99 3.09 3horA1 LYS 88 H 0.06 0.15 0.11 -0.55 8.42 8.18 3horA1 LYS 88 HA -0.08 0.16 0.81 -0.75 4.32 4.44 3horA1 LYS 88 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 3horA1 LYS 88 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 3horA1 LYS 88 HG2 -0.01 0.07 -0.25 -0.04 1.46 1.23 3horA1 LYS 88 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 3horA1 LYS 88 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 3horA1 LYS 88 HD3 -0.04 0.03 0.04 -0.04 1.68 1.67 3horA1 LYS 88 HE2 -0.02 0.09 -0.08 -0.04 2.99 2.93 3horA1 LYS 88 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3horA1 MET 89 H -0.09 0.07 0.06 -0.55 8.47 7.96 3horA1 MET 89 HA -0.15 0.04 0.31 -0.75 4.52 3.97 3horA1 MET 89 HB2 -0.03 0.04 0.05 -0.04 2.15 2.16 3horA1 MET 89 HB3 -0.09 -0.06 0.02 -0.04 2.03 1.86 3horA1 MET 89 HG2 -0.21 0.04 0.00 -0.04 2.63 2.43 3horA1 MET 89 HG3 -0.13 -0.04 -0.04 -0.04 2.56 2.31 3horA1 MET 89 HE3 -1.08 0.04 -0.17 -0.04 2.10 0.84 3horA1 HIS 90 H 0.53 0.05 0.14 -0.55 8.41 8.59 3horA1 HIS 90 HA 0.09 0.17 0.57 -0.75 4.63 4.71 3horA1 HIS 90 HB2 0.07 0.00 0.03 -0.04 3.26 3.33 3horA1 HIS 90 HB3 0.15 0.07 0.09 -0.04 3.20 3.46 3horA1 HIS 90 HD2 0.05 0.00 -0.06 -0.04 6.97 6.92 3horA1 HIS 90 HE1 0.14 0.42 0.22 -0.04 7.75 8.49 3horA1 ARG 91 H -0.63 0.01 -0.01 -0.55 8.46 7.28 3horA1 ARG 91 HA -0.06 0.23 0.91 -0.75 4.34 4.67 3horA1 ARG 91 HB2 -0.22 0.01 -0.04 -0.04 1.90 1.61 3horA1 ARG 91 HB3 -0.08 -0.02 0.13 -0.04 1.80 1.79 3horA1 ARG 91 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.60 3horA1 ARG 91 HG3 -0.32 -0.10 -0.14 -0.04 1.67 1.07 3horA1 ARG 91 HD2 0.06 0.00 -0.02 -0.04 3.22 3.22 3horA1 ARG 91 HD3 -0.07 -0.01 0.00 -0.04 3.22 3.10 3horA1 LYS 92 H -0.05 0.09 0.11 -0.55 8.42 8.03 3horA1 LYS 92 HA -0.05 0.13 0.61 -0.75 4.32 4.25 3horA1 HIS 93 H -0.25 0.19 0.14 -0.55 8.41 7.95 3horA1 HIS 93 HA -0.04 0.17 0.78 -0.75 4.63 4.79 3horA1 HIS 93 HB2 -0.04 -0.06 0.06 -0.04 3.26 3.19 3horA1 HIS 93 HB3 -0.06 0.05 -0.13 -0.04 3.20 3.02 3horA1 HIS 93 HD2 -0.07 0.05 -0.04 -0.04 6.97 6.87 3horA1 HIS 93 HE1 -0.04 0.02 -0.11 -0.04 7.75 7.57 3horA1 ASN 94 H 0.11 0.14 0.07 -0.55 8.53 8.31 3horA1 ASN 94 HA -0.04 0.10 0.66 -0.75 4.76 4.72 3horA1 ASN 94 HB2 0.06 0.04 0.07 -0.04 2.88 3.00 3horA1 ASN 94 HB3 0.02 -0.02 -0.08 -0.04 2.79 2.67 3horA1 ASN 94 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 3horA1 ASN 94 HD22 0.04 0.11 0.14 -0.04 7.74 7.99 3horA1 GLN 95 H -0.06 0.17 0.17 -0.55 8.47 8.19 3horA1 GLN 95 HA 0.08 0.14 0.43 -0.75 4.36 4.26 3horA1 GLN 95 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 3horA1 GLN 95 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 3horA1 GLN 95 HG2 -0.13 0.03 -0.03 -0.04 2.40 2.23 3horA1 GLN 95 HG3 -0.30 0.05 -0.01 -0.04 2.39 2.10 3horA1 GLN 95 HE21 -0.07 0.02 -0.00 -0.04 6.97 6.88 3horA1 GLN 95 HE22 -0.13 0.01 -0.01 -0.04 7.69 7.52 3horA1 ARG 96 H 0.00 -0.02 -0.26 -0.55 8.46 7.63 3horA1 ARG 96 HA -0.01 0.29 0.80 -0.75 4.34 4.67 3horA1 ARG 96 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 3horA1 ARG 96 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.81 3horA1 ARG 96 HG2 -0.02 0.07 -0.04 -0.04 1.67 1.64 3horA1 ARG 96 HG3 -0.01 -0.02 -0.52 -0.04 1.67 1.08 3horA1 ARG 96 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 3horA1 ARG 96 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.18 3horA1 PRO 97 HA 0.02 -0.05 0.40 -0.51 4.44 4.29 3horA1 PRO 97 HB2 -0.00 0.00 0.22 -0.04 2.28 2.46 3horA1 PRO 97 HB3 0.02 0.00 -0.07 -0.04 2.02 1.93 3horA1 PRO 97 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.01 3horA1 PRO 97 HG3 0.03 0.20 0.01 -0.04 2.03 2.23 3horA1 PRO 97 HD2 -0.01 0.12 -0.03 -0.04 3.68 3.72 3horA1 PRO 97 HD3 0.02 0.27 -0.56 -0.04 3.65 3.34 3horA1 THR 98 H -0.05 0.32 0.22 -0.55 8.28 8.22 3horA1 THR 98 HA -0.20 0.12 0.37 -0.75 4.39 3.92 3horA1 THR 98 HB -0.67 -0.04 0.02 -0.04 4.32 3.59 3horA1 THR 98 HG23 -0.30 0.01 0.02 -0.04 1.22 0.91 3horA1 PHE 99 H 0.05 -0.01 0.02 -0.55 8.34 7.84 3horA1 PHE 99 HA 0.00 0.36 0.99 -0.75 4.62 5.21 3horA1 PHE 99 HB2 0.00 -0.07 0.07 -0.04 3.15 3.11 3horA1 PHE 99 HB3 0.00 -0.10 0.19 -0.04 3.06 3.11 3horA1 PHE 99 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 3horA1 PHE 99 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 3horA1 PHE 99 HZ -0.00 0.04 -0.02 -0.04 7.32 7.30 3horA1 ARG 100 H 0.20 0.19 0.16 -0.55 8.46 8.45 3horA1 ARG 100 HA 0.06 0.18 0.22 -0.75 4.34 4.05 3horA1 ARG 100 HB2 0.07 -0.03 0.16 -0.04 1.90 2.06 3horA1 ARG 100 HB3 0.05 0.03 -0.04 -0.04 1.80 1.79 3horA1 ARG 100 HG2 0.05 0.08 0.01 -0.04 1.67 1.77 3horA1 ARG 100 HG3 0.08 0.01 0.08 -0.04 1.67 1.80 3horA1 ARG 100 HD2 0.04 0.07 -0.00 -0.04 3.22 3.28 3horA1 ARG 100 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 3horA1 GLN 101 H 0.08 0.13 -0.01 -0.55 8.47 8.12 3horA1 GLN 101 HA 0.03 0.09 0.38 -0.75 4.36 4.11 3horA1 GLN 101 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 3horA1 GLN 101 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 3horA1 GLN 101 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 3horA1 GLN 101 HG3 0.02 0.00 0.07 -0.04 2.39 2.44 3horA1 GLN 101 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 3horA1 GLN 101 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 3horA1 MET 102 H 0.08 0.14 -0.35 -0.55 8.47 7.79 3horA1 MET 102 HA 0.04 0.09 0.57 -0.75 4.52 4.47 3horA1 MET 102 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 3horA1 MET 102 HB3 0.04 0.03 0.02 -0.04 2.03 2.08 3horA1 MET 102 HG2 0.05 0.05 0.02 -0.04 2.63 2.71 3horA1 MET 102 HG3 0.07 -0.08 -0.02 -0.04 2.56 2.50 3horA1 MET 102 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 3horA1 GLN 103 H 0.04 0.31 -0.09 -0.55 8.47 8.18 3horA1 GLN 103 HA 0.02 0.13 0.58 -0.75 4.36 4.33 3horA1 GLN 103 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 3horA1 GLN 103 HB3 0.01 0.20 0.19 -0.04 2.02 2.38 3horA1 GLN 103 HG2 0.00 -0.04 0.13 -0.04 2.40 2.45 3horA1 GLN 103 HG3 0.02 0.14 0.03 -0.04 2.39 2.54 3horA1 GLN 103 HE21 -0.02 -0.05 -0.08 -0.04 6.97 6.78 3horA1 GLN 103 HE22 -0.03 0.45 -0.02 -0.04 7.69 8.05 3horA1 LEU 104 H 0.03 0.39 -0.24 -0.55 8.37 8.01 3horA1 LEU 104 HA 0.02 0.05 0.60 -0.75 4.35 4.26 3horA1 LEU 104 HB2 0.03 0.10 0.13 -0.04 1.64 1.85 3horA1 LEU 104 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 3horA1 LEU 104 HG 0.02 0.07 -0.08 -0.04 1.64 1.61 3horA1 LEU 104 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3horA1 LEU 104 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3horA1 GLU 105 H 0.03 0.47 -0.06 -0.55 8.60 8.49 3horA1 GLU 105 HA 0.02 0.04 0.49 -0.75 4.29 4.09 3horA1 GLU 105 HB2 0.03 0.04 0.26 -0.04 2.09 2.38 3horA1 GLU 105 HB3 0.02 -0.00 0.06 -0.04 1.99 2.03 3horA1 GLU 105 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 3horA1 GLU 105 HG3 0.02 0.13 0.11 -0.04 2.34 2.57 3horA1 ASN 106 H 0.02 0.63 -0.17 -0.55 8.53 8.47 3horA1 ASN 106 HA 0.01 -0.00 0.40 -0.75 4.76 4.41 3horA1 ASN 106 HB2 0.00 0.09 0.16 -0.04 2.88 3.09 3horA1 ASN 106 HB3 -0.05 -0.10 0.06 -0.04 2.79 2.66 3horA1 ASN 106 HD21 0.10 0.28 0.10 -0.04 7.03 7.46 3horA1 ASN 106 HD22 0.01 0.38 0.21 -0.04 7.74 8.30 3horA1 VAL 107 H 0.00 0.58 -0.07 -0.55 8.24 8.20 3horA1 VAL 107 HA -0.01 -0.00 0.37 -0.75 4.13 3.74 3horA1 VAL 107 HB 0.01 0.03 0.14 -0.04 2.12 2.27 3horA1 VAL 107 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 3horA1 VAL 107 HG23 0.00 0.05 0.08 -0.04 0.95 1.05 3horA1 SER 108 H 0.02 0.40 -0.68 -0.55 8.46 7.65 3horA1 SER 108 HA 0.04 -0.02 0.57 -0.75 4.49 4.33 3horA1 SER 108 HB2 0.03 0.15 0.17 -0.04 3.95 4.26 3horA1 SER 108 HB3 0.04 -0.04 0.01 -0.04 3.93 3.91 3horA1 VAL 109 H 0.02 0.64 0.07 -0.55 8.24 8.42 3horA1 VAL 109 HA 0.04 0.02 0.58 -0.75 4.13 4.01 3horA1 VAL 109 HB -0.02 0.18 0.21 -0.04 2.12 2.44 3horA1 VAL 109 HG13 -0.13 -0.03 -0.17 -0.04 0.97 0.60 3horA1 VAL 109 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 3horA1 ALA 110 H 0.02 0.46 -0.19 -0.55 8.40 8.15 3horA1 ALA 110 HA 0.07 0.04 0.31 -0.75 4.34 4.01 3horA1 ALA 110 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 3horA1 LEU 111 H 0.07 0.41 -0.17 -0.55 8.37 8.14 3horA1 LEU 111 HA 0.06 0.05 0.38 -0.75 4.35 4.08 3horA1 LEU 111 HB2 0.04 0.02 0.07 -0.04 1.64 1.74 3horA1 LEU 111 HB3 0.03 -0.01 0.07 -0.04 1.64 1.68 3horA1 LEU 111 HG 0.03 0.27 0.06 -0.04 1.64 1.97 3horA1 LEU 111 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 3horA1 LEU 111 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3horA1 GLU 112 H 0.16 0.36 -0.48 -0.55 8.60 8.09 3horA1 GLU 112 HA 0.01 0.09 0.71 -0.75 4.29 4.35 3horA1 GLU 112 HB2 0.42 0.13 0.19 -0.04 2.09 2.79 3horA1 GLU 112 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3horA1 GLU 112 HG2 0.08 -0.05 0.03 -0.04 2.34 2.36 3horA1 GLU 112 HG3 0.10 0.07 0.04 -0.04 2.34 2.51 3horA1 PHE 113 H 0.34 0.43 -0.05 -0.55 8.34 8.50 3horA1 PHE 113 HA -0.21 0.04 0.43 -0.75 4.62 4.12 3horA1 PHE 113 HB2 0.22 -0.05 0.14 -0.04 3.15 3.42 3horA1 PHE 113 HB3 0.06 0.16 0.17 -0.04 3.06 3.41 3horA1 PHE 113 HD2 0.09 -0.07 -0.09 -0.04 7.28 7.17 3horA1 PHE 113 HE2 0.06 0.09 -0.12 -0.04 7.38 7.36 3horA1 PHE 113 HZ 0.04 0.04 -0.16 -0.04 7.32 7.21 3horA1 LEU 114 H 0.14 0.42 -0.14 -0.55 8.37 8.24 3horA1 LEU 114 HA -0.01 0.06 0.23 -0.75 4.35 3.88 3horA1 LEU 114 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 3horA1 LEU 114 HB3 -0.02 0.09 -0.09 -0.04 1.64 1.58 3horA1 LEU 114 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 3horA1 LEU 114 HD13 0.17 0.03 -0.04 -0.04 0.93 1.04 3horA1 LEU 114 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 3horA1 ASP 115 H -0.07 0.26 -0.44 -0.55 8.40 7.60 3horA1 ASP 115 HA -0.12 0.13 0.79 -0.75 4.63 4.67 3horA1 ASP 115 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.63 3horA1 ASP 115 HB3 -0.05 0.01 0.01 -0.04 2.70 2.62 3horA1 ARG 116 H -0.21 0.41 -0.19 -0.55 8.46 7.92 3horA1 ARG 116 HA -0.16 0.04 0.67 -0.75 4.34 4.13 3horA1 ARG 116 HB2 -0.31 0.19 0.12 -0.04 1.90 1.87 3horA1 ARG 116 HB3 -0.40 0.04 0.08 -0.04 1.80 1.48 3horA1 ARG 116 HG2 -0.17 0.02 0.09 -0.04 1.67 1.57 3horA1 ARG 116 HG3 -0.16 -0.04 0.08 -0.04 1.67 1.50 3horA1 ARG 116 HD2 -0.12 -0.03 0.00 -0.04 3.22 3.04 3horA1 ARG 116 HD3 -0.52 -0.06 -0.04 -0.04 3.22 2.55 3horA1 GLU 117 H -0.30 0.29 -0.39 -0.55 8.60 7.66 3horA1 GLU 117 HA -0.22 0.15 0.69 -0.75 4.29 4.16 3horA1 GLU 117 HB2 -0.31 0.09 0.05 -0.04 2.09 1.88 3horA1 GLU 117 HB3 -0.22 0.00 0.11 -0.04 1.99 1.84 3horA1 GLU 117 HG2 -1.04 0.05 -0.10 -0.04 2.34 1.20 3horA1 GLU 117 HG3 -0.70 -0.07 -0.08 -0.04 2.34 1.45 3horA1 SER 118 H -0.15 0.16 -0.73 -0.55 8.46 7.19 3horA1 SER 118 HA -0.09 0.03 0.24 -0.75 4.49 3.91 3horA1 SER 118 HB2 -0.07 0.26 -0.06 -0.04 3.95 4.04 3horA1 SER 118 HB3 -0.06 -0.09 0.20 -0.04 3.93 3.94 3horA1 ILE 119 H -0.20 0.40 -0.20 -0.55 8.25 7.70 3horA1 ILE 119 HA -0.23 0.09 0.67 -0.75 4.18 3.95 3horA1 ILE 119 HB -0.22 0.05 0.13 -0.04 1.89 1.81 3horA1 ILE 119 HG12 -1.60 0.03 -0.05 -0.04 1.49 -0.17 3horA1 ILE 119 HG13 -0.49 0.05 -0.12 -0.04 1.21 0.62 3horA1 ILE 119 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.47 3horA1 ILE 119 HD13 -0.47 -0.03 -0.02 -0.04 0.88 0.32 3horA1 LYS 120 H -0.08 0.19 0.16 -0.55 8.42 8.13 3horA1 LYS 120 HA -0.05 0.01 0.30 -0.75 4.32 3.82 3horA1 LYS 120 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 3horA1 LYS 120 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.78 3horA1 LYS 120 HG2 -0.01 -0.03 -0.31 -0.04 1.46 1.07 3horA1 LYS 120 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.43 3horA1 LYS 120 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 3horA1 LYS 120 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 3horA1 LYS 120 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 3horA1 LYS 120 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3horA1 LEU 121 H -0.03 0.17 0.21 -0.55 8.37 8.18 3horA1 LEU 121 HA -0.02 0.18 0.89 -0.75 4.35 4.64 3horA1 LEU 121 HB2 -0.03 0.18 -0.06 -0.04 1.64 1.69 3horA1 LEU 121 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 3horA1 LEU 121 HG 0.00 -0.17 -0.09 -0.04 1.64 1.35 3horA1 LEU 121 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 3horA1 LEU 121 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3horA1 VAL 122 H 0.01 0.22 0.06 -0.55 8.24 7.98 3horA1 VAL 122 HA 0.01 0.22 1.01 -0.75 4.13 4.62 3horA1 VAL 122 HB 0.03 0.00 0.01 -0.04 2.12 2.12 3horA1 VAL 122 HG13 0.02 0.02 -0.16 -0.04 0.97 0.80 3horA1 VAL 122 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 3horA1 SER 123 H 0.01 0.27 0.08 -0.55 8.46 8.27 3horA1 SER 123 HA 0.01 0.04 0.27 -0.75 4.49 4.06 3horA1 SER 123 HB2 0.01 -0.00 -0.11 -0.04 3.95 3.81 3horA1 SER 123 HB3 0.02 0.23 -0.25 -0.04 3.93 3.88 3horA1 ILE 124 H 0.01 0.06 -0.44 -0.55 8.25 7.33 3horA1 ILE 124 HA 0.02 0.11 0.85 -0.75 4.18 4.40 3horA1 ILE 124 HB 0.02 -0.02 -0.02 -0.04 1.89 1.82 3horA1 ILE 124 HG12 0.03 0.09 -0.00 -0.04 1.49 1.56 3horA1 ILE 124 HG13 0.02 -0.05 -0.03 -0.04 1.21 1.11 3horA1 ILE 124 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 3horA1 ILE 124 HD13 0.03 0.06 -0.13 -0.04 0.88 0.79 3horA1 ASP 125 H 0.02 0.14 0.18 -0.55 8.40 8.20 3horA1 ASP 125 HA 0.02 0.27 0.67 -0.75 4.63 4.83 3horA1 ASP 125 HB2 0.01 -0.06 0.11 -0.04 2.71 2.74 3horA1 ASP 125 HB3 0.01 0.15 -0.11 -0.04 2.70 2.71 3horA1 SER 126 H 0.02 0.24 0.10 -0.55 8.46 8.27 3horA1 SER 126 HA 0.02 0.11 0.26 -0.75 4.49 4.13 3horA1 SER 126 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 3horA1 SER 126 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 3horA1 LYS 127 H 0.02 0.13 -0.10 -0.55 8.42 7.91 3horA1 LYS 127 HA 0.02 0.06 0.41 -0.75 4.32 4.06 3horA1 ALA 128 H 0.02 0.16 -0.38 -0.55 8.40 7.65 3horA1 ALA 128 HA 0.02 0.02 0.30 -0.75 4.34 3.93 3horA1 ALA 128 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 3horA1 ILE 129 H 0.02 0.36 -0.28 -0.55 8.25 7.80 3horA1 ILE 129 HA 0.02 0.05 0.49 -0.75 4.18 3.98 3horA1 ILE 129 HB 0.02 0.10 0.14 -0.04 1.89 2.11 3horA1 ILE 129 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.40 3horA1 ILE 129 HG13 0.02 -0.10 -0.13 -0.04 1.21 0.96 3horA1 ILE 129 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 3horA1 ILE 129 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3horA1 VAL 130 H 0.02 0.53 0.15 -0.55 8.24 8.38 3horA1 VAL 130 HA 0.01 0.16 0.45 -0.75 4.13 4.00 3horA1 VAL 130 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 3horA1 VAL 130 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3horA1 VAL 130 HG23 0.02 0.05 -0.11 -0.04 0.95 0.86 3horA1 ASP 131 H 0.02 0.44 -0.49 -0.55 8.40 7.81 3horA1 ASP 131 HA 0.01 0.09 0.44 -0.75 4.63 4.43 3horA1 ASP 131 HB2 0.01 0.18 0.01 -0.04 2.71 2.88 3horA1 ASP 131 HB3 0.01 -0.05 0.11 -0.04 2.70 2.73 3horA1 GLY 132 H 0.01 0.50 -0.45 -0.55 8.43 7.94 3horA1 GLY 132 HA2 0.02 0.23 0.39 -0.51 4.01 4.14 3horA1 GLY 132 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 3horA1 ASN 133 H 0.02 0.51 -0.04 -0.55 8.53 8.47 3horA1 ASN 133 HA 0.01 0.09 0.67 -0.75 4.76 4.77 3horA1 ASN 133 HB2 0.01 0.07 0.09 -0.04 2.88 3.01 3horA1 ASN 133 HB3 0.02 0.21 0.27 -0.04 2.79 3.25 3horA1 ASN 133 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 3horA1 ASN 133 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 3horA1 LEU 134 H 0.01 0.36 0.24 -0.55 8.37 8.43 3horA1 LEU 134 HA 0.03 0.06 0.10 -0.75 4.35 3.78 3horA1 LEU 134 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3horA1 LEU 134 HB3 0.01 0.01 0.09 -0.04 1.64 1.72 3horA1 LEU 134 HG 0.02 -0.01 -0.10 -0.04 1.64 1.50 3horA1 LEU 134 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.85 3horA1 LEU 134 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 3horA1 LYS 135 H 0.01 0.11 -0.29 -0.55 8.42 7.70 3horA1 LYS 135 HA 0.01 0.10 0.48 -0.75 4.32 4.16 3horA1 LYS 135 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3horA1 LYS 135 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 3horA1 LYS 135 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 3horA1 LYS 135 HG3 -0.00 0.07 0.01 -0.04 1.46 1.50 3horA1 LYS 135 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3horA1 LYS 135 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.50 3horA1 LYS 135 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3horA1 LYS 135 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 3horA1 LEU 136 H 0.02 0.21 0.02 -0.55 8.37 8.07 3horA1 LEU 136 HA 0.03 0.11 0.49 -0.75 4.35 4.22 3horA1 LEU 136 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 3horA1 LEU 136 HB3 0.02 0.00 0.05 -0.04 1.64 1.68 3horA1 LEU 136 HG 0.02 0.06 -0.00 -0.04 1.64 1.67 3horA1 LEU 136 HD13 0.01 -0.04 0.04 -0.04 0.93 0.90 3horA1 LEU 136 HD23 0.02 0.02 0.06 -0.04 0.89 0.95 3horA1 ILE 137 H 0.04 0.34 -0.44 -0.55 8.25 7.63 3horA1 ILE 137 HA 0.05 0.09 0.59 -0.75 4.18 4.15 3horA1 ILE 137 HB 0.05 0.04 -0.08 -0.04 1.89 1.86 3horA1 ILE 137 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 3horA1 ILE 137 HG13 0.03 0.10 -0.18 -0.04 1.21 1.12 3horA1 ILE 137 HG23 0.06 0.03 -0.19 -0.04 0.93 0.80 3horA1 ILE 137 HD13 0.03 0.02 -0.15 -0.04 0.88 0.74 3horA1 LEU 138 H 0.07 0.52 -0.10 -0.55 8.37 8.31 3horA1 LEU 138 HA 0.22 0.02 0.42 -0.75 4.35 4.26 3horA1 LEU 138 HB2 0.07 0.17 0.21 -0.04 1.64 2.05 3horA1 LEU 138 HB3 0.17 -0.07 0.02 -0.04 1.64 1.72 3horA1 LEU 138 HG 0.06 0.24 0.10 -0.04 1.64 2.00 3horA1 LEU 138 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 3horA1 LEU 138 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 3horA1 GLY 139 H 0.07 0.23 -0.42 -0.55 8.43 7.76 3horA1 GLY 139 HA2 0.14 0.07 0.52 -0.51 4.01 4.23 3horA1 GLY 139 HA3 0.07 0.08 0.25 -0.51 4.01 3.90 3horA1 LEU 140 H 0.06 0.25 -0.42 -0.55 8.37 7.71 3horA1 LEU 140 HA 0.02 0.07 0.55 -0.75 4.35 4.23 3horA1 LEU 140 HB2 0.03 0.13 0.19 -0.04 1.64 1.96 3horA1 LEU 140 HB3 0.04 0.07 0.18 -0.04 1.64 1.89 3horA1 LEU 140 HG 0.03 0.01 -0.18 -0.04 1.64 1.46 3horA1 LEU 140 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 3horA1 LEU 140 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 3horA1 ILE 141 H 0.04 0.48 -0.04 -0.55 8.25 8.17 3horA1 ILE 141 HA -0.03 0.06 0.32 -0.75 4.18 3.78 3horA1 ILE 141 HB -0.06 0.05 0.07 -0.04 1.89 1.91 3horA1 ILE 141 HG12 0.10 0.20 0.03 -0.04 1.49 1.78 3horA1 ILE 141 HG13 0.15 -0.03 -0.05 -0.04 1.21 1.24 3horA1 ILE 141 HG23 -0.15 0.00 -0.07 -0.04 0.93 0.67 3horA1 ILE 141 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 3horA1 TRP 142 H -0.00 0.36 -0.42 -0.55 7.97 7.35 3horA1 TRP 142 HA -0.69 0.01 0.38 -0.75 4.62 3.56 3horA1 TRP 142 HB2 -0.19 0.01 0.11 -0.04 3.23 3.12 3horA1 TRP 142 HB3 -0.14 0.07 0.12 -0.04 3.23 3.24 3horA1 TRP 142 HD1 -0.08 0.05 -0.10 -0.04 7.22 7.06 3horA1 TRP 142 HE1 0.10 0.00 -0.05 -0.04 10.20 10.21 3horA1 TRP 142 HE3 -0.47 0.02 -0.01 -0.04 7.59 7.08 3horA1 TRP 142 HZ2 0.12 -0.01 -0.04 -0.04 7.44 7.47 3horA1 TRP 142 HZ3 -0.01 0.14 -0.01 -0.04 7.13 7.21 3horA1 TRP 142 HH2 -0.06 0.04 -0.03 -0.04 7.19 7.11 3horA1 THR 143 H -0.03 0.48 -0.23 -0.55 8.28 7.95 3horA1 THR 143 HA -0.27 -0.02 0.45 -0.75 4.39 3.78 3horA1 THR 143 HB -0.05 0.14 0.20 -0.04 4.32 4.56 3horA1 THR 143 HG23 -0.08 -0.01 -0.04 -0.04 1.22 1.05 3horA1 LEU 144 H -0.16 0.42 -0.31 -0.55 8.37 7.78 3horA1 LEU 144 HA 0.09 0.08 0.52 -0.75 4.35 4.28 3horA1 LEU 144 HB2 -0.00 0.12 0.11 -0.04 1.64 1.82 3horA1 LEU 144 HB3 0.21 0.00 -0.01 -0.04 1.64 1.81 3horA1 LEU 144 HG 0.01 0.16 -0.09 -0.04 1.64 1.68 3horA1 LEU 144 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 3horA1 LEU 144 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 3horA1 ILE 145 H -0.58 0.51 -0.00 -0.55 8.25 7.63 3horA1 ILE 145 HA -0.60 0.09 0.47 -0.75 4.18 3.38 3horA1 ILE 145 HB -0.98 0.01 0.15 -0.04 1.89 1.03 3horA1 ILE 145 HG12 -3.22 0.05 -0.00 -0.04 1.49 -1.73 3horA1 ILE 145 HG13 -1.62 0.08 0.04 -0.04 1.21 -0.33 3horA1 ILE 145 HG23 -0.66 -0.00 -0.16 -0.04 0.93 0.07 3horA1 ILE 145 HD13 -1.00 -0.04 -0.10 -0.04 0.88 -0.30 3horA1 LEU 146 H -0.89 0.60 -0.12 -0.55 8.37 7.41 3horA1 LEU 146 HA -0.59 -0.01 0.39 -0.75 4.35 3.39 3horA1 LEU 146 HB2 -0.70 0.17 0.16 -0.04 1.64 1.23 3horA1 LEU 146 HB3 -0.35 0.02 -0.07 -0.04 1.64 1.19 3horA1 LEU 146 HG -1.98 -0.01 0.01 -0.04 1.64 -0.38 3horA1 LEU 146 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 3horA1 LEU 146 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 3horA1 HIS 147 H -0.18 0.31 -0.33 -0.55 8.41 7.67 3horA1 HIS 147 HA -0.23 0.08 0.49 -0.75 4.63 4.21 3horA1 HIS 147 HB2 -0.24 0.01 0.13 -0.04 3.26 3.12 3horA1 HIS 147 HB3 -0.25 -0.01 0.21 -0.04 3.20 3.11 3horA1 HIS 147 HD2 -0.21 -0.06 0.02 -0.04 6.97 6.67 3horA1 HIS 147 HE1 -0.51 0.02 -0.07 -0.04 7.75 7.15 3horA1 TYR 148 H 0.16 0.59 0.08 -0.55 8.29 8.57 3horA1 TYR 148 HA -0.06 0.13 0.32 -0.75 4.56 4.19 3horA1 TYR 148 HB2 0.13 0.06 0.10 -0.04 3.06 3.31 3horA1 TYR 148 HB3 0.07 0.05 -0.02 -0.04 2.98 3.04 3horA1 TYR 148 HD2 0.09 0.08 0.01 -0.04 7.15 7.28 3horA1 TYR 148 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 3horA1 SER 149 H -0.00 0.25 -0.15 -0.55 8.46 8.02 3horA1 SER 149 HA 0.10 0.21 0.69 -0.75 4.49 4.73 3horA1 SER 149 HB2 0.18 -0.15 0.12 -0.04 3.95 4.06 3horA1 SER 149 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.79 3horA1 ILE 150 H -0.17 0.10 -0.18 -0.55 8.25 7.45 3horA1 ILE 150 HA -0.13 0.27 0.97 -0.75 4.18 4.53 3horA1 ILE 150 HB -0.23 0.06 0.19 -0.04 1.89 1.87 3horA1 ILE 150 HG12 -0.15 0.06 -0.13 -0.04 1.49 1.22 3horA1 ILE 150 HG13 -0.21 0.03 -0.30 -0.04 1.21 0.69 3horA1 ILE 150 HG23 -0.10 -0.05 -0.17 -0.04 0.93 0.58 3horA1 ILE 150 HD13 -0.24 -0.06 -0.20 -0.04 0.88 0.34 3horA1 SER 151 H -0.20 0.58 0.19 -0.55 8.46 8.48 3horA1 SER 151 HA -0.12 0.05 0.43 -0.75 4.49 4.10 3horA1 SER 151 HB2 -0.14 -0.14 0.13 -0.04 3.95 3.75 3horA1 SER 151 HB3 -0.23 0.01 0.23 -0.04 3.93 3.90 3horA1 MET 152 H -0.15 0.14 -0.74 -0.55 8.47 7.16 3horA1 MET 152 HA -0.21 0.12 1.00 -0.75 4.52 4.68 3horA1 MET 152 HB2 -0.43 0.24 -0.09 -0.04 2.15 1.83 3horA1 MET 152 HB3 -0.13 0.17 -0.01 -0.04 2.03 2.01 3horA1 MET 152 HG2 -0.06 0.00 -0.05 -0.04 2.63 2.47 3horA1 MET 152 HG3 -0.09 -0.07 -0.18 -0.04 2.56 2.17 3horA1 MET 152 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.01 3horA1 PRO 153 HA -0.04 0.06 0.19 -0.51 4.44 4.14 3horA1 PRO 153 HB2 -0.10 0.00 0.02 -0.04 2.28 2.16 3horA1 PRO 153 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 3horA1 PRO 153 HG2 -0.10 0.26 0.01 -0.04 2.03 2.15 3horA1 PRO 153 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 3horA1 PRO 153 HD2 -0.11 -0.29 -0.41 -0.04 3.68 2.83 3horA1 PRO 153 HD3 -0.06 0.35 -0.09 -0.04 3.65 3.81 3horA1 GLN 166 HA 0.02 -0.11 0.19 -0.75 4.36 3.71 3horA1 GLN 166 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 3horA1 GLN 166 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 3horA1 GLN 166 HG2 0.04 -0.15 0.01 -0.04 2.40 2.27 3horA1 GLN 166 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 3horA1 GLN 166 HE21 0.06 0.07 -0.10 -0.04 6.97 6.96 3horA1 GLN 166 HE22 0.05 -0.08 -0.11 -0.04 7.69 7.51 3horA1 THR 167 H 0.04 0.01 0.09 -0.55 8.28 7.86 3horA1 THR 167 HA 0.01 0.37 0.86 -0.75 4.39 4.88 3horA1 THR 167 HB 0.04 0.03 0.11 -0.04 4.32 4.46 3horA1 THR 167 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 3horA1 PRO 168 HA -0.01 0.22 0.27 -0.51 4.44 4.41 3horA1 PRO 168 HB2 -0.01 -0.14 0.09 -0.04 2.28 2.18 3horA1 PRO 168 HB3 -0.09 0.16 0.01 -0.04 2.02 2.06 3horA1 PRO 168 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 3horA1 PRO 168 HG3 -0.06 0.20 0.07 -0.04 2.03 2.20 3horA1 PRO 168 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 3horA1 PRO 168 HD3 -0.00 0.26 0.23 -0.04 3.65 4.10 3horA1 LYS 169 H 0.08 0.15 -0.04 -0.55 8.42 8.05 3horA1 LYS 169 HA 0.13 0.08 0.38 -0.75 4.32 4.16 3horA1 LYS 169 HB2 0.14 0.00 0.08 -0.04 1.87 2.05 3horA1 LYS 169 HB3 0.13 -0.02 -0.00 -0.04 1.79 1.85 3horA1 LYS 169 HG2 0.27 0.05 -0.21 -0.04 1.46 1.53 3horA1 LYS 169 HG3 0.30 -0.02 -0.00 -0.04 1.46 1.70 3horA1 LYS 169 HD2 0.12 -0.02 -0.02 -0.04 1.69 1.73 3horA1 LYS 169 HD3 0.12 0.03 -0.06 -0.04 1.68 1.74 3horA1 LYS 169 HE2 0.24 -0.05 -0.02 -0.04 2.99 3.11 3horA1 LYS 169 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.01 3horA1 GLN 170 H 0.09 0.05 -0.54 -0.55 8.47 7.53 3horA1 GLN 170 HA 0.12 0.07 0.41 -0.75 4.36 4.21 3horA1 GLN 170 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 3horA1 GLN 170 HB3 0.06 0.05 0.02 -0.04 2.02 2.12 3horA1 GLN 170 HG2 0.07 0.03 -0.05 -0.04 2.40 2.42 3horA1 GLN 170 HG3 0.08 -0.11 -0.03 -0.04 2.39 2.28 3horA1 GLN 170 HE21 0.03 0.02 -0.00 -0.04 6.97 6.99 3horA1 GLN 170 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 3horA1 ARG 171 H 0.07 0.73 0.06 -0.55 8.46 8.77 3horA1 ARG 171 HA 0.10 0.02 0.44 -0.75 4.34 4.14 3horA1 LEU 172 H 0.11 0.67 -0.07 -0.55 8.37 8.53 3horA1 LEU 172 HA 0.16 0.12 0.41 -0.75 4.35 4.28 3horA1 LEU 172 HB2 0.01 0.07 0.05 -0.04 1.64 1.72 3horA1 LEU 172 HB3 0.14 -0.01 0.05 -0.04 1.64 1.79 3horA1 LEU 172 HG 0.31 -0.06 -0.32 -0.04 1.64 1.53 3horA1 LEU 172 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 3horA1 LEU 172 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.50 3horA1 LEU 173 H 0.28 0.44 -0.25 -0.55 8.37 8.30 3horA1 LEU 173 HA 0.25 -0.03 0.39 -0.75 4.35 4.22 3horA1 LEU 173 HB2 0.25 0.12 0.11 -0.04 1.64 2.09 3horA1 LEU 173 HB3 0.13 0.05 0.12 -0.04 1.64 1.90 3horA1 LEU 173 HG -0.00 0.05 -0.15 -0.04 1.64 1.50 3horA1 LEU 173 HD13 -0.31 -0.05 -0.19 -0.04 0.93 0.35 3horA1 LEU 173 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3horA1 GLY 174 H 0.15 0.77 -0.14 -0.55 8.43 8.66 3horA1 GLY 174 HA2 0.07 -0.03 0.46 -0.51 4.01 4.00 3horA1 GLY 174 HA3 0.10 0.07 0.31 -0.51 4.01 3.97 3horA1 TRP 175 H 0.33 0.58 -0.17 -0.55 7.97 8.15 3horA1 TRP 175 HA 0.03 0.01 0.40 -0.75 4.62 4.31 3horA1 TRP 175 HB2 0.04 0.09 0.13 -0.04 3.23 3.45 3horA1 TRP 175 HB3 0.06 0.08 0.14 -0.04 3.23 3.47 3horA1 TRP 175 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 3horA1 TRP 175 HE1 0.03 0.00 0.00 -0.04 10.20 10.20 3horA1 TRP 175 HE3 0.03 0.00 -0.30 -0.04 7.59 7.29 3horA1 TRP 175 HZ2 0.06 0.05 0.00 -0.04 7.44 7.52 3horA1 TRP 175 HZ3 -0.07 -0.05 -0.04 -0.04 7.13 6.93 3horA1 TRP 175 HH2 0.11 0.03 -0.00 -0.04 7.19 7.29 3horA1 ILE 176 H 0.35 0.46 -0.24 -0.55 8.25 8.28 3horA1 ILE 176 HA 0.14 0.07 0.46 -0.75 4.18 4.09 3horA1 ILE 176 HB 0.26 0.08 0.11 -0.04 1.89 2.30 3horA1 ILE 176 HG12 0.44 -0.01 -0.02 -0.04 1.49 1.86 3horA1 ILE 176 HG13 0.49 0.24 0.04 -0.04 1.21 1.94 3horA1 ILE 176 HG23 0.30 -0.03 -0.16 -0.04 0.93 1.01 3horA1 ILE 176 HD13 0.41 -0.05 -0.10 -0.04 0.88 1.11 3horA1 GLN 177 H 0.06 0.56 -0.05 -0.55 8.47 8.49 3horA1 GLN 177 HA -0.04 0.10 0.45 -0.75 4.36 4.11 3horA1 GLN 177 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 3horA1 GLN 177 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 3horA1 GLN 177 HG2 -0.03 -0.02 0.15 -0.04 2.40 2.45 3horA1 GLN 177 HG3 -0.01 -0.06 0.09 -0.04 2.39 2.37 3horA1 GLN 177 HE21 -0.01 -0.15 0.00 -0.04 6.97 6.77 3horA1 GLN 177 HE22 -0.04 0.55 0.15 -0.04 7.69 8.31 3horA1 ASN 178 H -0.12 0.29 -0.72 -0.55 8.53 7.43 3horA1 ASN 178 HA -0.12 0.03 0.49 -0.75 4.76 4.41 3horA1 ASN 178 HB2 -0.12 0.03 0.06 -0.04 2.88 2.81 3horA1 ASN 178 HB3 -0.35 0.21 0.13 -0.04 2.79 2.73 3horA1 ASN 178 HD21 -0.16 -0.07 -0.03 -0.04 7.03 6.72 3horA1 ASN 178 HD22 -0.36 0.07 -0.03 -0.04 7.74 7.37 3horA1 LYS 179 H -0.35 0.32 -0.06 -0.55 8.42 7.77 3horA1 LYS 179 HA -0.27 0.07 0.59 -0.75 4.32 3.95 3horA1 LYS 179 HB2 -0.41 0.05 0.17 -0.04 1.87 1.64 3horA1 LYS 179 HB3 -0.26 -0.07 0.04 -0.04 1.79 1.46 3horA1 LYS 179 HG2 -0.99 0.01 0.01 -0.04 1.46 0.45 3horA1 LYS 179 HG3 -1.18 -0.01 0.02 -0.04 1.46 0.25 3horA1 LYS 179 HD2 -0.18 -0.04 -0.09 -0.04 1.69 1.34 3horA1 LYS 179 HD3 -0.26 -0.01 0.03 -0.04 1.68 1.40 3horA1 LYS 179 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.77 3horA1 LYS 179 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.95 3horA1 LEU 180 H -0.14 0.38 -0.43 -0.55 8.37 7.64 3horA1 LEU 180 HA -0.12 0.11 0.83 -0.75 4.35 4.42 3horA1 LEU 180 HB2 -0.09 0.12 0.13 -0.04 1.64 1.76 3horA1 LEU 180 HB3 -0.14 -0.18 0.09 -0.04 1.64 1.37 3horA1 LEU 180 HG -0.13 0.05 -0.31 -0.04 1.64 1.20 3horA1 LEU 180 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 3horA1 LEU 180 HD23 -0.32 0.02 -0.23 -0.04 0.89 0.32 3horA1 PRO 181 HA -0.05 0.27 0.61 -0.51 4.44 4.77 3horA1 PRO 181 HB2 -0.03 -0.07 -0.04 -0.04 2.28 2.09 3horA1 PRO 181 HB3 -0.05 0.02 0.11 -0.04 2.02 2.07 3horA1 PRO 181 HG2 -0.05 -0.04 0.02 -0.04 2.03 1.92 3horA1 PRO 181 HG3 -0.08 0.32 -0.02 -0.04 2.03 2.20 3horA1 PRO 181 HD2 -0.05 -0.05 0.09 -0.04 3.68 3.64 3horA1 PRO 181 HD3 -0.09 0.31 -0.73 -0.04 3.65 3.10 3horA1 GLN 182 H -0.01 0.14 -0.11 -0.55 8.47 7.94 3horA1 GLN 182 HA 0.00 0.12 0.55 -0.75 4.36 4.27 3horA1 GLN 182 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 3horA1 GLN 182 HB3 0.04 0.01 0.06 -0.04 2.02 2.08 3horA1 GLN 182 HG2 0.13 0.02 -0.37 -0.04 2.40 2.13 3horA1 GLN 182 HG3 0.21 -0.03 -0.06 -0.04 2.39 2.47 3horA1 GLN 182 HE21 -0.06 0.15 0.03 -0.04 6.97 7.05 3horA1 GLN 182 HE22 0.15 -0.08 -0.06 -0.04 7.69 7.67 3horA1 LEU 183 H -0.04 0.24 -0.61 -0.55 8.37 7.41 3horA1 LEU 183 HA -0.02 0.21 0.91 -0.75 4.35 4.70 3horA1 LEU 183 HB2 -0.11 0.08 0.01 -0.04 1.64 1.57 3horA1 LEU 183 HB3 -0.14 -0.06 -0.13 -0.04 1.64 1.27 3horA1 LEU 183 HG 0.04 -0.05 -0.26 -0.04 1.64 1.34 3horA1 LEU 183 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.54 3horA1 LEU 183 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 3horA1 PRO 184 HA -0.06 0.17 0.38 -0.51 4.44 4.42 3horA1 PRO 184 HB2 -0.07 -0.07 0.22 -0.04 2.28 2.31 3horA1 PRO 184 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 3horA1 PRO 184 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.01 3horA1 PRO 184 HG3 -0.03 0.10 0.02 -0.04 2.03 2.09 3horA1 PRO 184 HD2 -0.07 0.03 0.08 -0.04 3.68 3.68 3horA1 PRO 184 HD3 -0.03 0.30 0.30 -0.04 3.65 4.17 3horA1 ILE 185 H -0.10 0.60 -0.01 -0.55 8.25 8.19 3horA1 ILE 185 HA -0.23 -0.09 0.53 -0.75 4.18 3.64 3horA1 ILE 185 HB -0.08 0.14 0.09 -0.04 1.89 2.01 3horA1 ILE 185 HG12 -0.19 0.08 -0.17 -0.04 1.49 1.16 3horA1 ILE 185 HG13 -0.14 0.07 -0.10 -0.04 1.21 1.00 3horA1 ILE 185 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3horA1 ILE 185 HD13 -0.65 -0.03 -0.12 -0.04 0.88 0.03 3horA1 THR 186 H -0.16 -0.16 0.28 -0.55 8.28 7.69 3horA1 THR 186 HA -0.08 0.27 0.89 -0.75 4.39 4.72 3horA1 THR 186 HB -0.05 -0.04 0.03 -0.04 4.32 4.21 3horA1 THR 186 HG23 -0.05 0.03 -0.24 -0.04 1.22 0.91 3horA1 ASN 187 H -0.15 -0.03 0.24 -0.55 8.53 8.04 3horA1 ASN 187 HA -0.13 0.29 0.86 -0.75 4.76 5.03 3horA1 ASN 187 HB2 0.04 -0.07 0.15 -0.04 2.88 2.95 3horA1 ASN 187 HB3 -0.02 0.16 -0.14 -0.04 2.79 2.75 3horA1 ASN 187 HD21 -0.04 -0.01 0.05 -0.04 7.03 6.98 3horA1 ASN 187 HD22 -0.03 0.17 -0.02 -0.04 7.74 7.82 3horA1 PHE 188 H 0.18 0.16 0.08 -0.55 8.34 8.21 3horA1 PHE 188 HA 0.55 0.28 0.84 -0.75 4.62 5.53 3horA1 PHE 188 HB2 0.06 -0.08 0.12 -0.04 3.15 3.21 3horA1 PHE 188 HB3 0.04 0.04 0.21 -0.04 3.06 3.31 3horA1 PHE 188 HD2 0.02 -0.04 -0.08 -0.04 7.28 7.15 3horA1 PHE 188 HE2 0.09 0.08 -0.10 -0.04 7.38 7.40 3horA1 PHE 188 HZ 0.11 0.05 -0.25 -0.04 7.32 7.20 3horA1 SER 189 H 0.28 -0.09 -0.24 -0.55 8.46 7.86 3horA1 SER 189 HA 0.28 0.26 0.43 -0.75 4.49 4.71 3horA1 SER 189 HB2 0.10 0.12 -0.05 -0.04 3.95 4.08 3horA1 SER 189 HB3 0.12 0.18 -0.03 -0.04 3.93 4.16 3horA1 ARG 190 H 0.09 0.08 0.10 -0.55 8.46 8.17 3horA1 ARG 190 HA 0.06 0.21 0.40 -0.75 4.34 4.26 3horA1 ASP 191 H -0.09 -0.00 -0.10 -0.55 8.40 7.66 3horA1 ASP 191 HA -0.23 0.10 0.28 -0.75 4.63 4.03 3horA1 ASP 191 HB2 -0.85 0.06 -0.01 -0.04 2.71 1.87 3horA1 ASP 191 HB3 -0.85 0.08 -0.03 -0.04 2.70 1.86 3horA1 TRP 192 H 0.05 0.13 -0.67 -0.55 7.97 6.93 3horA1 TRP 192 HA 0.06 -0.03 0.45 -0.75 4.62 4.35 3horA1 TRP 192 HB2 0.08 0.21 -0.14 -0.04 3.23 3.34 3horA1 TRP 192 HB3 0.09 -0.01 -0.02 -0.04 3.23 3.25 3horA1 TRP 192 HD1 0.10 -0.13 -0.39 -0.04 7.22 6.75 3horA1 TRP 192 HE1 -0.01 0.27 0.15 -0.04 10.20 10.58 3horA1 TRP 192 HE3 0.07 -0.12 -0.24 -0.04 7.59 7.26 3horA1 TRP 192 HZ2 0.01 0.05 -0.09 -0.04 7.44 7.37 3horA1 TRP 192 HZ3 -0.04 0.17 -0.41 -0.04 7.13 6.80 3horA1 TRP 192 HH2 -0.02 0.10 -0.10 -0.04 7.19 7.13 3horA1 GLN 193 H 0.09 0.60 -0.28 -0.55 8.47 8.34 3horA1 GLN 193 HA 0.13 0.11 0.30 -0.75 4.36 4.15 3horA1 GLN 193 HB2 0.09 0.07 0.08 -0.04 2.15 2.34 3horA1 GLN 193 HB3 0.06 0.06 0.15 -0.04 2.02 2.25 3horA1 GLN 193 HG2 0.05 -0.04 -0.20 -0.04 2.40 2.17 3horA1 GLN 193 HG3 0.06 0.15 0.08 -0.04 2.39 2.64 3horA1 GLN 193 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 3horA1 GLN 193 HE22 0.03 -0.01 0.00 -0.04 7.69 7.68 3horA1 SER 194 H 0.07 0.16 -0.14 -0.55 8.46 8.01 3horA1 SER 194 HA 0.08 0.24 0.54 -0.75 4.49 4.60 3horA1 SER 194 HB2 0.12 0.01 0.09 -0.04 3.95 4.13 3horA1 SER 194 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 3horA1 GLY 195 H 0.18 0.21 -0.46 -0.55 8.43 7.81 3horA1 GLY 195 HA2 0.24 0.12 0.25 -0.51 4.01 4.12 3horA1 GLY 195 HA3 0.18 0.17 0.56 -0.51 4.01 4.41 3horA1 ARG 196 H 0.26 0.11 -0.56 -0.55 8.46 7.71 3horA1 ARG 196 HA 0.70 0.10 0.31 -0.75 4.34 4.70 3horA1 ARG 196 HB2 0.25 -0.02 -0.05 -0.04 1.90 2.05 3horA1 ARG 196 HB3 0.47 0.10 -0.05 -0.04 1.80 2.28 3horA1 ARG 196 HG2 0.54 0.09 -0.10 -0.04 1.67 2.16 3horA1 ARG 196 HG3 0.37 0.03 -0.25 -0.04 1.67 1.77 3horA1 ARG 196 HD2 0.20 0.10 -0.15 -0.04 3.22 3.33 3horA1 ARG 196 HD3 0.17 -0.08 -0.05 -0.04 3.22 3.21 3horA1 ALA 197 H 0.10 0.11 -0.20 -0.55 8.40 7.86 3horA1 ALA 197 HA -0.26 0.14 0.48 -0.75 4.34 3.95 3horA1 ALA 197 HB3 -0.46 0.04 -0.06 -0.04 1.41 0.89 3horA1 LEU 198 H 0.32 0.13 -0.49 -0.55 8.37 7.78 3horA1 LEU 198 HA 0.30 0.14 0.51 -0.75 4.35 4.54 3horA1 LEU 198 HB2 0.35 0.23 0.11 -0.04 1.64 2.28 3horA1 LEU 198 HB3 0.30 0.03 -0.07 -0.04 1.64 1.86 3horA1 LEU 198 HG 0.56 -0.11 -0.08 -0.04 1.64 1.97 3horA1 LEU 198 HD13 0.22 0.00 0.00 -0.04 0.93 1.11 3horA1 LEU 198 HD23 0.20 0.02 -0.07 -0.04 0.89 0.99 3horA1 GLY 199 H 0.41 0.36 -0.04 -0.55 8.43 8.62 3horA1 GLY 199 HA2 0.24 0.04 0.44 -0.51 4.01 4.22 3horA1 GLY 199 HA3 -0.20 0.04 0.30 -0.51 4.01 3.65 3horA1 ALA 200 H -0.57 0.38 -0.34 -0.55 8.40 7.33 3horA1 ALA 200 HA -1.79 0.04 0.40 -0.75 4.34 2.23 3horA1 ALA 200 HB3 -2.02 0.02 0.02 -0.04 1.41 -0.61 3horA1 LEU 201 H -0.20 0.35 -0.32 -0.55 8.37 7.65 3horA1 LEU 201 HA -0.14 0.12 0.47 -0.75 4.35 4.04 3horA1 LEU 201 HB2 0.05 0.02 0.11 -0.04 1.64 1.77 3horA1 LEU 201 HB3 -0.03 0.03 0.19 -0.04 1.64 1.79 3horA1 LEU 201 HG -0.43 0.02 -0.23 -0.04 1.64 0.97 3horA1 LEU 201 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 3horA1 LEU 201 HD23 -0.63 -0.01 -0.04 -0.04 0.89 0.17 3horA1 VAL 202 H -0.00 0.58 -0.13 -0.55 8.24 8.14 3horA1 VAL 202 HA 0.24 0.13 0.42 -0.75 4.13 4.16 3horA1 VAL 202 HB 0.18 0.02 0.08 -0.04 2.12 2.36 3horA1 VAL 202 HG13 0.22 -0.01 -0.15 -0.04 0.97 0.99 3horA1 VAL 202 HG23 0.38 0.07 -0.01 -0.04 0.95 1.35 3horA1 ASP 203 H -0.11 0.31 -0.42 -0.55 8.40 7.63 3horA1 ASP 203 HA 0.04 0.04 0.38 -0.75 4.63 4.34 3horA1 ASP 203 HB2 -0.00 0.11 0.01 -0.04 2.71 2.79 3horA1 ASP 203 HB3 -0.12 0.13 -0.01 -0.04 2.70 2.67 3horA1 SER 204 H -0.11 0.32 -0.31 -0.55 8.46 7.81 3horA1 SER 204 HA -0.04 0.00 0.54 -0.75 4.49 4.23 3horA1 SER 204 HB2 -0.16 0.14 0.22 -0.04 3.95 4.11 3horA1 SER 204 HB3 -0.08 0.10 0.14 -0.04 3.93 4.04 3horA1 CYS 205 H 0.06 0.24 -0.39 -0.55 8.50 7.86 3horA1 CYS 205 HA 0.09 0.08 0.46 -0.75 4.58 4.46 3horA1 CYS 205 HB2 0.22 0.02 0.08 -0.04 2.97 3.25 3horA1 CYS 205 HB3 0.21 -0.00 0.06 -0.04 2.97 3.20 3horA1 ALA 206 H 0.05 0.05 -0.73 -0.55 8.40 7.22 3horA1 ALA 206 HA 0.01 0.12 0.56 -0.75 4.34 4.28 3horA1 ALA 206 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 3horA1 PRO 207 HA 0.02 -0.05 0.45 -0.51 4.44 4.35 3horA1 PRO 207 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.30 3horA1 PRO 207 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 3horA1 PRO 207 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 3horA1 PRO 207 HG3 0.00 0.12 0.14 -0.04 2.03 2.25 3horA1 PRO 207 HD2 -0.00 0.05 0.09 -0.04 3.68 3.77 3horA1 PRO 207 HD3 0.01 0.29 -0.22 -0.04 3.65 3.68 3horA1 GLY 208 H 0.03 0.01 0.20 -0.55 8.43 8.13 3horA1 GLY 208 HA2 0.02 -0.08 0.36 -0.51 4.01 3.80 3horA1 GLY 208 HA3 -0.02 0.22 0.75 -0.51 4.01 4.45 3horA1 LEU 209 H 0.01 0.48 0.02 -0.55 8.37 8.33 3horA1 LEU 209 HA 0.03 0.10 0.58 -0.75 4.35 4.30 3horA1 LEU 209 HB2 0.08 0.07 -0.03 -0.04 1.64 1.72 3horA1 LEU 209 HB3 0.16 -0.10 -0.11 -0.04 1.64 1.55 3horA1 LEU 209 HG -0.07 0.23 0.02 -0.04 1.64 1.78 3horA1 LEU 209 HD13 0.14 0.04 -0.11 -0.04 0.93 0.96 3horA1 LEU 209 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.56 3horA1 CYS 210 H 0.09 0.01 -0.20 -0.55 8.50 7.85 3horA1 CYS 210 HA 0.25 0.17 0.54 -0.75 4.58 4.78 3horA1 CYS 210 HB2 0.07 0.18 0.08 -0.04 2.97 3.26 3horA1 CYS 210 HB3 -0.04 -0.17 0.15 -0.04 2.97 2.87 3horA1 PRO 211 HA 0.08 0.07 0.30 -0.51 4.44 4.39 3horA1 PRO 211 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 3horA1 PRO 211 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3horA1 PRO 211 HG2 0.07 -0.04 -0.01 -0.04 2.03 2.01 3horA1 PRO 211 HG3 0.06 0.15 0.01 -0.04 2.03 2.21 3horA1 PRO 211 HD2 0.14 0.20 -0.21 -0.04 3.68 3.77 3horA1 PRO 211 HD3 0.08 0.26 -0.46 -0.04 3.65 3.49 3horA1 ASP 212 H 0.00 0.13 -0.44 -0.55 8.40 7.54 3horA1 ASP 212 HA -0.23 0.20 0.52 -0.75 4.63 4.36 3horA1 ASP 212 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 3horA1 ASP 212 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 3horA1 TRP 213 H -0.35 0.50 -0.36 -0.55 7.97 7.21 3horA1 TRP 213 HA -3.28 -0.01 0.24 -0.75 4.62 0.82 3horA1 TRP 213 HB2 -0.85 -0.01 0.01 -0.04 3.23 2.34 3horA1 TRP 213 HB3 -1.02 0.14 -0.04 -0.04 3.23 2.28 3horA1 TRP 213 HD1 -0.27 0.28 -0.05 -0.04 7.22 7.14 3horA1 TRP 213 HE1 -0.13 0.06 -0.03 -0.04 10.20 10.06 3horA1 TRP 213 HE3 -0.17 -0.04 -0.32 -0.04 7.59 7.01 3horA1 TRP 213 HZ2 -0.09 0.05 -0.03 -0.04 7.44 7.32 3horA1 TRP 213 HZ3 -0.08 -0.04 -0.14 -0.04 7.13 6.82 3horA1 TRP 213 HH2 -0.08 0.02 -0.09 -0.04 7.19 7.00 3horA1 ASP 214 H -1.61 0.16 -0.35 -0.55 8.40 6.05 3horA1 ASP 214 HA -0.86 0.05 0.39 -0.75 4.63 3.45 3horA1 ASP 214 HB2 -1.79 0.02 0.05 -0.04 2.71 0.95 3horA1 ASP 214 HB3 -0.72 0.02 -0.04 -0.04 2.70 1.92 3horA1 SER 215 H -0.33 0.57 -0.21 -0.55 8.46 7.94 3horA1 SER 215 HA -0.06 0.17 0.80 -0.75 4.49 4.64 3horA1 SER 215 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 3horA1 SER 215 HB3 -0.10 -0.03 0.01 -0.04 3.93 3.76 3horA1 TRP 216 H 0.11 0.38 -0.45 -0.55 7.97 7.47 3horA1 TRP 216 HA 0.03 0.01 0.47 -0.75 4.62 4.38 3horA1 TRP 216 HB2 0.12 0.29 0.13 -0.04 3.23 3.72 3horA1 TRP 216 HB3 0.09 -0.04 -0.10 -0.04 3.23 3.13 3horA1 TRP 216 HD1 0.04 0.03 -0.26 -0.04 7.22 6.99 3horA1 TRP 216 HE1 0.09 -0.03 -0.21 -0.04 10.20 10.01 3horA1 TRP 216 HE3 0.19 -0.05 -0.12 -0.04 7.59 7.58 3horA1 TRP 216 HZ2 0.14 0.03 -0.06 -0.04 7.44 7.51 3horA1 TRP 216 HZ3 0.16 -0.03 0.05 -0.04 7.13 7.28 3horA1 TRP 216 HH2 0.16 0.03 0.02 -0.04 7.19 7.36 3horA1 ASP 217 H 0.12 0.12 0.13 -0.55 8.40 8.22 3horA1 ASP 217 HA 0.08 0.12 0.58 -0.75 4.63 4.66 3horA1 ASP 217 HB2 0.04 0.09 0.15 -0.04 2.71 2.95 3horA1 ASP 217 HB3 0.01 -0.04 0.19 -0.04 2.70 2.83 3horA1 ALA 218 H 0.08 0.26 0.21 -0.55 8.40 8.40 3horA1 ALA 218 HA 0.11 0.11 0.28 -0.75 4.34 4.08 3horA1 ALA 218 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 3horA1 SER 219 H 0.04 0.01 -0.53 -0.55 8.46 7.43 3horA1 SER 219 HA 0.03 0.15 0.50 -0.75 4.49 4.41 3horA1 SER 219 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 3horA1 SER 219 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 3horA1 LYS 220 H 0.02 0.51 -0.35 -0.55 8.42 8.04 3horA1 LYS 220 HA -0.01 0.16 0.89 -0.75 4.32 4.61 3horA1 LYS 220 HB2 -0.04 0.09 0.21 -0.04 1.87 2.10 3horA1 LYS 220 HB3 -0.05 -0.12 0.16 -0.04 1.79 1.75 3horA1 LYS 220 HG2 -0.01 0.10 -0.14 -0.04 1.46 1.37 3horA1 LYS 220 HG3 -0.00 -0.06 -0.11 -0.04 1.46 1.25 3horA1 LYS 220 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 3horA1 LYS 220 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 3horA1 LYS 220 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3horA1 LYS 220 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3horA1 PRO 221 HA 0.04 0.35 0.26 -0.51 4.44 4.59 3horA1 PRO 221 HB2 0.03 -0.07 -0.00 -0.04 2.28 2.20 3horA1 PRO 221 HB3 0.06 0.54 0.19 -0.04 2.02 2.76 3horA1 PRO 221 HG2 0.02 0.01 0.06 -0.04 2.03 2.09 3horA1 PRO 221 HG3 0.03 0.15 0.03 -0.04 2.03 2.20 3horA1 PRO 221 HD2 0.00 -0.06 0.13 -0.04 3.68 3.71 3horA1 PRO 221 HD3 0.01 0.47 -0.57 -0.04 3.65 3.53 3horA1 VAL 222 H -0.00 0.18 -0.04 -0.55 8.24 7.83 3horA1 VAL 222 HA -0.00 0.09 0.32 -0.75 4.13 3.78 3horA1 VAL 222 HB -0.01 0.01 0.07 -0.04 2.12 2.14 3horA1 VAL 222 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 3horA1 VAL 222 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 3horA1 THR 223 H -0.05 0.10 -0.30 -0.55 8.28 7.48 3horA1 THR 223 HA -0.09 0.04 0.41 -0.75 4.39 4.00 3horA1 THR 223 HB -0.11 0.14 0.10 -0.04 4.32 4.41 3horA1 THR 223 HG23 -0.19 0.01 -0.12 -0.04 1.22 0.88 3horA1 ASN 224 H -0.14 0.52 -0.08 -0.55 8.53 8.28 3horA1 ASN 224 HA -0.82 -0.00 0.39 -0.75 4.76 3.58 3horA1 ASN 224 HB2 0.03 0.16 0.22 -0.04 2.88 3.25 3horA1 ASN 224 HB3 0.09 -0.11 -0.17 -0.04 2.79 2.57 3horA1 ASN 224 HD21 0.10 0.20 -0.35 -0.04 7.03 6.94 3horA1 ASN 224 HD22 0.17 0.30 -0.07 -0.04 7.74 8.11 3horA1 ALA 225 H -0.00 0.78 -0.01 -0.55 8.40 8.62 3horA1 ALA 225 HA 0.14 0.03 0.48 -0.75 4.34 4.24 3horA1 ALA 225 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 3horA1 ARG 226 H -0.03 0.73 -0.07 -0.55 8.46 8.53 3horA1 ARG 226 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 3horA1 ARG 226 HB2 -0.02 0.05 0.16 -0.04 1.90 2.04 3horA1 ARG 226 HB3 -0.04 0.08 0.14 -0.04 1.80 1.93 3horA1 ARG 226 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 3horA1 ARG 226 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.63 3horA1 ARG 226 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3horA1 ARG 226 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 3horA1 GLU 227 H -0.10 0.52 -0.22 -0.55 8.60 8.25 3horA1 GLU 227 HA 0.04 0.03 0.52 -0.75 4.29 4.13 3horA1 GLU 227 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.01 3horA1 GLU 227 HB3 -0.32 0.13 0.20 -0.04 1.99 1.96 3horA1 GLU 227 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.29 3horA1 GLU 227 HG3 0.28 0.04 -0.43 -0.04 2.34 2.19 3horA1 ALA 228 H 0.13 0.58 0.06 -0.55 8.40 8.63 3horA1 ALA 228 HA 0.38 0.04 0.41 -0.75 4.34 4.42 3horA1 ALA 228 HB3 0.43 0.01 -0.08 -0.04 1.41 1.73 3horA1 MET 229 H 0.14 0.56 -0.33 -0.55 8.47 8.30 3horA1 MET 229 HA 0.27 0.10 0.47 -0.75 4.52 4.60 3horA1 MET 229 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 3horA1 MET 229 HB3 0.06 -0.02 -0.02 -0.04 2.03 2.01 3horA1 MET 229 HG2 0.15 0.00 -0.09 -0.04 2.63 2.66 3horA1 MET 229 HG3 0.14 0.04 0.00 -0.04 2.56 2.69 3horA1 MET 229 HE3 -0.56 0.01 -0.15 -0.04 2.10 1.36 3horA1 GLN 230 H 0.10 0.57 -0.00 -0.55 8.47 8.59 3horA1 GLN 230 HA 0.06 0.04 0.68 -0.75 4.36 4.40 3horA1 GLN 230 HB2 0.04 0.04 0.20 -0.04 2.15 2.39 3horA1 GLN 230 HB3 0.07 0.06 0.14 -0.04 2.02 2.25 3horA1 GLN 230 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 3horA1 GLN 230 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 3horA1 GLN 230 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 3horA1 GLN 230 HE22 -0.02 0.00 0.06 -0.04 7.69 7.69 3horA1 GLN 231 H 0.18 0.48 -0.25 -0.55 8.47 8.33 3horA1 GLN 231 HA 0.25 0.02 0.54 -0.75 4.36 4.42 3horA1 GLN 231 HB2 0.26 0.09 0.12 -0.04 2.15 2.59 3horA1 GLN 231 HB3 0.29 -0.01 -0.07 -0.04 2.02 2.20 3horA1 GLN 231 HG2 0.23 0.13 0.08 -0.04 2.40 2.79 3horA1 GLN 231 HG3 0.27 0.11 0.00 -0.04 2.39 2.74 3horA1 GLN 231 HE21 0.28 -0.09 0.07 -0.04 6.97 7.19 3horA1 GLN 231 HE22 0.23 0.51 0.20 -0.04 7.69 8.59 3horA1 ALA 232 H 0.24 0.50 -0.03 -0.55 8.40 8.55 3horA1 ALA 232 HA 0.19 0.05 0.48 -0.75 4.34 4.31 3horA1 ALA 232 HB3 0.20 0.03 0.06 -0.04 1.41 1.66 3horA1 ASP 233 H 0.11 0.25 -0.55 -0.55 8.40 7.67 3horA1 ASP 233 HA 0.02 0.27 0.31 -0.75 4.63 4.47 3horA1 ASP 233 HB2 0.06 0.12 0.15 -0.04 2.71 3.00 3horA1 ASP 233 HB3 0.03 0.01 0.22 -0.04 2.70 2.91 3horA1 ASP 234 H -0.01 0.57 0.01 -0.55 8.40 8.42 3horA1 ASP 234 HA -0.19 -0.00 0.31 -0.75 4.63 3.99 3horA1 ASP 234 HB2 -0.20 0.08 0.20 -0.04 2.71 2.75 3horA1 ASP 234 HB3 -0.58 -0.05 0.04 -0.04 2.70 2.07 3horA1 TRP 235 H 0.15 0.46 -0.24 -0.55 7.97 7.79 3horA1 TRP 235 HA 0.02 0.17 0.85 -0.75 4.62 4.91 3horA1 TRP 235 HB2 0.06 0.21 0.04 -0.04 3.23 3.50 3horA1 TRP 235 HB3 0.05 -0.01 -0.02 -0.04 3.23 3.21 3horA1 TRP 235 HD1 0.07 0.02 0.04 -0.04 7.22 7.30 3horA1 TRP 235 HE1 0.05 -0.05 -0.01 -0.04 10.20 10.15 3horA1 TRP 235 HE3 0.03 0.05 0.11 -0.04 7.59 7.73 3horA1 TRP 235 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.36 3horA1 TRP 235 HZ3 0.02 -0.02 0.02 -0.04 7.13 7.11 3horA1 TRP 235 HH2 0.02 -0.05 -0.00 -0.04 7.19 7.12 3horA1 LEU 236 H 0.14 0.37 -0.01 -0.55 8.37 8.32 3horA1 LEU 236 HA 0.12 0.20 0.92 -0.75 4.35 4.83 3horA1 LEU 236 HB2 0.03 0.05 0.17 -0.04 1.64 1.85 3horA1 LEU 236 HB3 0.01 0.03 0.17 -0.04 1.64 1.81 3horA1 LEU 236 HG 0.21 -0.09 -0.24 -0.04 1.64 1.48 3horA1 LEU 236 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 3horA1 LEU 236 HD23 0.13 0.06 -0.04 -0.04 0.89 1.00 3horA1 GLY 237 H 0.03 0.13 -0.09 -0.55 8.43 7.95 3horA1 GLY 237 HA2 -0.04 0.07 0.30 -0.51 4.01 3.84 3horA1 GLY 237 HA3 -0.03 0.00 0.40 -0.51 4.01 3.87 3horA1 ILE 238 H -0.06 0.29 -0.36 -0.55 8.25 7.57 3horA1 ILE 238 HA -0.17 0.19 0.55 -0.75 4.18 4.00 3horA1 ILE 238 HB -0.17 -0.16 -0.16 -0.04 1.89 1.37 3horA1 ILE 238 HG12 -0.24 0.09 -0.19 -0.04 1.49 1.11 3horA1 ILE 238 HG13 -0.59 -0.13 -0.06 -0.04 1.21 0.39 3horA1 ILE 238 HG23 -0.49 -0.00 -0.22 -0.04 0.93 0.18 3horA1 ILE 238 HD13 -0.75 -0.00 -0.16 -0.04 0.88 -0.07 3horA1 PRO 239 HA 0.01 0.00 0.35 -0.51 4.44 4.29 3horA1 PRO 239 HB2 0.02 -0.08 -0.09 -0.04 2.28 2.08 3horA1 PRO 239 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 3horA1 PRO 239 HG2 -0.08 -0.01 0.09 -0.04 2.03 1.99 3horA1 PRO 239 HG3 -0.09 0.10 0.12 -0.04 2.03 2.12 3horA1 PRO 239 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 3horA1 PRO 239 HD3 -0.10 0.47 0.46 -0.04 3.65 4.44 3horA1 GLN 240 H 0.05 0.11 0.03 -0.55 8.47 8.13 3horA1 GLN 240 HA 0.19 0.17 0.59 -0.75 4.36 4.56 3horA1 GLN 240 HB2 0.03 -0.06 0.14 -0.04 2.15 2.21 3horA1 GLN 240 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 3horA1 GLN 240 HG2 0.08 0.07 -0.08 -0.04 2.40 2.42 3horA1 GLN 240 HG3 0.07 0.07 -0.01 -0.04 2.39 2.48 3horA1 GLN 240 HE21 0.03 -0.08 -0.04 -0.04 6.97 6.84 3horA1 GLN 240 HE22 0.04 0.13 -0.03 -0.04 7.69 7.80 3horA1 VAL 241 H 0.26 0.46 -0.08 -0.55 8.24 8.33 3horA1 VAL 241 HA 0.12 0.04 0.24 -0.75 4.13 3.78 3horA1 VAL 241 HB 0.29 -0.03 -0.05 -0.04 2.12 2.28 3horA1 VAL 241 HG13 0.21 0.04 -0.21 -0.04 0.97 0.96 3horA1 VAL 241 HG23 0.36 0.05 -0.11 -0.04 0.95 1.20 3horA1 ILE 242 H 0.04 0.19 -0.16 -0.55 8.25 7.78 3horA1 ILE 242 HA 0.00 0.07 0.72 -0.75 4.18 4.22 3horA1 ILE 242 HB 0.04 0.03 -0.10 -0.04 1.89 1.81 3horA1 ILE 242 HG12 -0.06 0.06 -0.20 -0.04 1.49 1.25 3horA1 ILE 242 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.06 3horA1 ILE 242 HG23 -0.31 0.02 -0.16 -0.04 0.93 0.44 3horA1 ILE 242 HD13 -0.02 -0.00 -0.27 -0.04 0.88 0.54 3horA1 THR 243 H -0.03 0.02 0.01 -0.55 8.28 7.72 3horA1 THR 243 HA -0.06 0.30 0.47 -0.75 4.39 4.35 3horA1 THR 243 HB -0.02 0.09 0.12 -0.04 4.32 4.47 3horA1 THR 243 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.20 3horA1 PRO 244 HA -0.04 0.14 0.40 -0.51 4.44 4.43 3horA1 PRO 244 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 3horA1 PRO 244 HB3 -0.01 0.04 -0.09 -0.04 2.02 1.92 3horA1 PRO 244 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 3horA1 PRO 244 HG3 -0.01 0.15 0.02 -0.04 2.03 2.15 3horA1 PRO 244 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 3horA1 PRO 244 HD3 -0.04 0.28 0.16 -0.04 3.65 4.01 3horA1 GLU 245 H -0.02 0.16 -0.11 -0.55 8.60 8.09 3horA1 GLU 245 HA -0.00 0.08 0.28 -0.75 4.29 3.90 3horA1 GLU 245 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 3horA1 GLU 245 HB3 -0.01 0.04 0.00 -0.04 1.99 1.99 3horA1 GLU 245 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3horA1 GLU 245 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 3horA1 GLU 246 H -0.02 0.03 -0.40 -0.55 8.60 7.66 3horA1 GLU 246 HA -0.01 0.07 0.47 -0.75 4.29 4.06 3horA1 GLU 246 HB2 -0.03 0.10 -0.02 -0.04 2.09 2.10 3horA1 GLU 246 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 3horA1 GLU 246 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3horA1 GLU 246 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 3horA1 ILE 247 H -0.03 0.42 -0.28 -0.55 8.25 7.82 3horA1 ILE 247 HA 0.00 0.02 0.40 -0.75 4.18 3.86 3horA1 ILE 247 HB -0.10 0.04 -0.07 -0.04 1.89 1.72 3horA1 ILE 247 HG12 0.08 0.02 -0.10 -0.04 1.49 1.45 3horA1 ILE 247 HG13 -0.00 -0.07 -0.00 -0.04 1.21 1.09 3horA1 ILE 247 HG23 0.01 0.05 -0.08 -0.04 0.93 0.86 3horA1 ILE 247 HD13 -0.09 0.00 -0.08 -0.04 0.88 0.67 3horA1 VAL 248 H 0.03 0.33 -0.24 -0.55 8.24 7.81 3horA1 VAL 248 HA 0.09 0.17 0.62 -0.75 4.13 4.26 3horA1 VAL 248 HB 0.06 0.09 0.12 -0.04 2.12 2.36 3horA1 VAL 248 HG13 0.08 0.02 -0.15 -0.04 0.97 0.89 3horA1 VAL 248 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 3horA1 ASP 249 H 0.02 0.12 -0.58 -0.55 8.40 7.42 3horA1 ASP 249 HA 0.02 0.08 0.51 -0.75 4.63 4.48 3horA1 ASP 249 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 3horA1 ASP 249 HB3 0.01 -0.00 0.07 -0.04 2.70 2.73 3horA1 PRO 250 HA 0.03 0.13 0.41 -0.51 4.44 4.51 3horA1 PRO 250 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 3horA1 PRO 250 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 3horA1 PRO 250 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 3horA1 PRO 250 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 3horA1 PRO 250 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 3horA1 PRO 250 HD3 0.02 0.22 0.28 -0.04 3.65 4.14 3horA1 ASN 251 H 0.01 0.01 -0.50 -0.55 8.53 7.51 3horA1 ASN 251 HA 0.01 0.28 0.85 -0.75 4.76 5.14 3horA1 ASN 251 HB2 -0.00 -0.03 0.00 -0.04 2.88 2.81 3horA1 ASN 251 HB3 -0.00 -0.02 0.13 -0.04 2.79 2.85 3horA1 ASN 251 HD21 0.00 0.03 -0.06 -0.04 7.03 6.96 3horA1 ASN 251 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 3horA1 VAL 252 H 0.02 0.38 -0.23 -0.55 8.24 7.86 3horA1 VAL 252 HA -0.01 -0.08 0.45 -0.75 4.13 3.73 3horA1 VAL 252 HB 0.00 0.06 0.12 -0.04 2.12 2.27 3horA1 VAL 252 HG13 0.05 0.10 0.00 -0.04 0.97 1.08 3horA1 VAL 252 HG23 0.01 -0.06 -0.13 -0.04 0.95 0.73 3horA1 ASP 253 H -0.04 -0.00 0.21 -0.55 8.40 8.01 3horA1 ASP 253 HA -0.01 0.24 0.69 -0.75 4.63 4.80 3horA1 ASP 253 HB2 -0.00 -0.08 0.13 -0.04 2.71 2.72 3horA1 ASP 253 HB3 -0.04 0.14 0.13 -0.04 2.70 2.89 3horA1 GLU 254 H -0.06 0.18 0.16 -0.55 8.60 8.34 3horA1 GLU 254 HA 0.05 0.39 0.37 -0.75 4.29 4.35 3horA1 GLU 254 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 3horA1 GLU 254 HB3 0.07 -0.02 0.07 -0.04 1.99 2.06 3horA1 GLU 254 HG2 -0.20 -0.04 0.11 -0.04 2.34 2.17 3horA1 GLU 254 HG3 -0.65 0.01 -0.08 -0.04 2.34 1.57 3horA1 HIS 255 H -0.23 0.01 -0.29 -0.55 8.41 7.35 3horA1 HIS 255 HA -0.37 0.15 0.42 -0.75 4.63 4.08 3horA1 HIS 255 HB2 -0.47 -0.09 0.05 -0.04 3.26 2.71 3horA1 HIS 255 HB3 -1.13 0.08 -0.02 -0.04 3.20 2.09 3horA1 HIS 255 HD2 -0.33 -0.07 0.03 -0.04 6.97 6.56 3horA1 HIS 255 HE1 -0.20 0.05 -0.02 -0.04 7.75 7.53 3horA1 SER 256 H -0.07 0.07 -0.14 -0.55 8.46 7.77 3horA1 SER 256 HA 0.08 0.09 0.40 -0.75 4.49 4.31 3horA1 SER 256 HB2 -0.05 0.09 0.09 -0.04 3.95 4.03 3horA1 SER 256 HB3 -0.03 0.07 -0.08 -0.04 3.93 3.84 3horA1 VAL 257 H -0.01 0.36 -0.17 -0.55 8.24 7.88 3horA1 VAL 257 HA 0.02 0.03 0.38 -0.75 4.13 3.82 3horA1 VAL 257 HB 0.01 0.12 0.10 -0.04 2.12 2.31 3horA1 VAL 257 HG13 -0.23 -0.03 -0.12 -0.04 0.97 0.56 3horA1 VAL 257 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 3horA1 MET 258 H -0.09 0.38 -0.29 -0.55 8.47 7.93 3horA1 MET 258 HA -0.33 0.05 0.44 -0.75 4.52 3.92 3horA1 MET 258 HB2 0.13 0.02 0.12 -0.04 2.15 2.38 3horA1 MET 258 HB3 -0.12 0.01 -0.06 -0.04 2.03 1.82 3horA1 MET 258 HG2 -1.59 -0.00 -0.03 -0.04 2.63 0.96 3horA1 MET 258 HG3 -0.67 0.23 0.08 -0.04 2.56 2.16 3horA1 MET 258 HE3 0.06 -0.04 -0.16 -0.04 2.10 1.92 3horA1 THR 259 H 0.17 0.46 -0.17 -0.55 8.28 8.19 3horA1 THR 259 HA -0.07 0.06 0.33 -0.75 4.39 3.96 3horA1 THR 259 HB 0.20 0.06 0.01 -0.04 4.32 4.55 3horA1 THR 259 HG23 -0.27 -0.01 -0.09 -0.04 1.22 0.81 3horA1 TYR 260 H 0.17 0.28 -0.36 -0.55 8.29 7.84 3horA1 TYR 260 HA 0.09 0.09 0.53 -0.75 4.56 4.53 3horA1 TYR 260 HB2 0.05 -0.12 0.03 -0.04 3.06 2.97 3horA1 TYR 260 HB3 -0.01 0.08 0.12 -0.04 2.98 3.12 3horA1 TYR 260 HD2 0.02 -0.07 -0.02 -0.04 7.15 7.04 3horA1 TYR 260 HE2 0.12 0.07 -0.12 -0.04 6.85 6.88 3horA1 LEU 261 H -0.01 0.56 0.05 -0.55 8.37 8.43 3horA1 LEU 261 HA -0.06 0.06 0.28 -0.75 4.35 3.88 3horA1 LEU 261 HB2 -0.15 0.01 0.06 -0.04 1.64 1.52 3horA1 LEU 261 HB3 -0.15 0.00 0.01 -0.04 1.64 1.46 3horA1 LEU 261 HG -0.13 0.03 0.04 -0.04 1.64 1.53 3horA1 LEU 261 HD13 -0.92 -0.03 -0.10 -0.04 0.93 -0.16 3horA1 LEU 261 HD23 -0.39 -0.00 -0.06 -0.04 0.89 0.39 3horA1 SER 262 H -0.08 0.51 -0.45 -0.55 8.46 7.89 3horA1 SER 262 HA -0.15 -0.01 0.37 -0.75 4.49 3.94 3horA1 SER 262 HB2 -0.12 0.07 -0.08 -0.04 3.95 3.79 3horA1 SER 262 HB3 -0.12 -0.00 0.00 -0.04 3.93 3.77 3horA1 GLN 263 H -0.11 0.37 -0.60 -0.55 8.47 7.59 3horA1 GLN 263 HA -0.09 0.09 0.48 -0.75 4.36 4.09 3horA1 GLN 263 HB2 -0.37 0.09 0.04 -0.04 2.15 1.87 3horA1 GLN 263 HB3 -0.22 -0.04 0.12 -0.04 2.02 1.85 3horA1 GLN 263 HG2 0.08 -0.06 0.05 -0.04 2.40 2.44 3horA1 GLN 263 HG3 0.01 0.18 0.14 -0.04 2.39 2.68 3horA1 GLN 263 HE21 0.16 0.26 0.13 -0.04 6.97 7.49 3horA1 GLN 263 HE22 -0.25 0.14 0.12 -0.04 7.69 7.65 3horA1 PHE 264 H 0.02 0.42 -0.48 -0.55 8.34 7.75 3horA1 PHE 264 HA -0.13 0.15 0.53 -0.75 4.62 4.41 3horA1 PHE 264 HB2 -0.32 0.15 0.09 -0.04 3.15 3.04 3horA1 PHE 264 HB3 -0.04 -0.03 0.04 -0.04 3.06 2.99 3horA1 PHE 264 HD2 -0.09 0.11 0.02 -0.04 7.28 7.29 3horA1 PHE 264 HE2 -0.27 -0.06 -0.12 -0.04 7.38 6.90 3horA1 PHE 264 HZ 0.08 -0.08 -0.10 -0.04 7.32 7.19