============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 7 1.000 22.345 23.164 6.409 -99.200 -91.000 HIS 13 0.900 29.282 34.520 6.239 -99.200 -91.000 TYR 34 0.840 13.385 17.655 18.557 -99.200 -91.000 HIS 38 0.900 12.396 16.157 22.118 -99.200 -91.000 PHE 46 1.000 23.707 11.676 15.540 -99.200 -91.000 TYR 62 0.840 18.229 25.076 10.580 -99.200 -91.000 PHE 70 1.000 15.381 19.960 13.752 -99.200 -91.000 TYR 73 0.840 10.423 19.282 10.233 -99.200 -91.000 HIS 77 0.900 16.161 7.610 13.290 -99.200 -91.000 PHE 86 1.000 26.839 23.570 10.070 -99.200 -91.000 PHE 97 1.000 40.834 20.010 2.774 -99.200 -91.000 TYR 100 0.840 44.501 14.217 3.672 -99.200 -91.000 HIS 102 0.900 47.312 13.475 14.391 -99.200 -91.000 PHE 106 1.000 45.256 8.320 15.556 -99.200 -91.000 TYR 130 0.840 40.056 22.928 21.361 -99.200 -91.000 PHE 135 1.000 27.459 21.875 21.106 -99.200 -91.000 PHE 139 1.000 24.621 15.027 20.382 -99.200 -91.000 HIS 146 0.900 21.909 8.157 27.736 -99.200 -91.000 PHE 161 1.000 28.468 12.260 13.855 -99.200 -91.000 TRP 167 1.040 35.930 16.697 2.496 -99.200 -91.000 TRP6 167 1.020 34.401 17.489 4.112 -99.200 -91.000 PHE 184 1.000 42.068 12.110 14.760 -99.200 -91.000 PHE 187 1.000 43.342 8.915 20.081 -99.200 -91.000 HIS 191 0.900 42.119 7.469 24.253 -99.200 -91.000 PHE 196 1.000 38.341 17.696 21.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ow3A1 PRO 39 HA 0.03 -0.13 0.25 -0.51 4.44 4.07 1ow3A1 PRO 39 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 1ow3A1 PRO 39 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 1ow3A1 PRO 39 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 1ow3A1 PRO 39 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1ow3A1 PRO 39 HD2 0.01 -0.03 0.03 -0.04 3.68 3.65 1ow3A1 PRO 39 HD3 0.01 -0.01 0.03 -0.04 3.65 3.63 1ow3A1 LEU 40 H 0.05 0.04 0.10 -0.55 8.37 8.02 1ow3A1 LEU 40 HA 0.04 0.13 0.52 -0.75 4.35 4.28 1ow3A1 LEU 40 HB2 0.07 -0.00 0.09 -0.04 1.64 1.75 1ow3A1 LEU 40 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 1ow3A1 LEU 40 HG 0.03 0.02 0.02 -0.04 1.64 1.67 1ow3A1 LEU 40 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1ow3A1 LEU 40 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1ow3A1 PRO 41 HA 0.06 0.09 0.40 -0.51 4.44 4.48 1ow3A1 PRO 41 HB2 0.04 0.05 0.01 -0.04 2.28 2.34 1ow3A1 PRO 41 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1ow3A1 PRO 41 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1ow3A1 PRO 41 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1ow3A1 PRO 41 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 1ow3A1 PRO 41 HD3 0.03 0.13 0.26 -0.04 3.65 4.03 1ow3A1 ASN 42 H 0.06 0.12 -0.28 -0.55 8.53 7.88 1ow3A1 ASN 42 HA 0.08 0.22 0.83 -0.75 4.76 5.13 1ow3A1 ASN 42 HB2 0.07 0.09 -0.23 -0.04 2.88 2.77 1ow3A1 ASN 42 HB3 0.08 -0.02 0.08 -0.04 2.79 2.88 1ow3A1 ASN 42 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.91 1ow3A1 ASN 42 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 1ow3A1 GLN 43 H 0.10 0.43 -0.41 -0.55 8.47 8.04 1ow3A1 GLN 43 HA 0.13 -0.13 0.42 -0.75 4.36 4.03 1ow3A1 GLN 43 HB2 0.07 -0.06 0.14 -0.04 2.15 2.26 1ow3A1 GLN 43 HB3 0.08 0.05 -0.00 -0.04 2.02 2.10 1ow3A1 GLN 43 HG2 0.05 0.02 -0.07 -0.04 2.40 2.35 1ow3A1 GLN 43 HG3 0.11 0.03 -0.22 -0.04 2.39 2.27 1ow3A1 GLN 43 HE21 0.10 -0.08 0.03 -0.04 6.97 6.97 1ow3A1 GLN 43 HE22 0.13 0.59 0.10 -0.04 7.69 8.46 1ow3A1 GLN 44 H 0.23 -0.07 0.19 -0.55 8.47 8.27 1ow3A1 GLN 44 HA 0.09 0.24 0.91 -0.75 4.36 4.85 1ow3A1 GLN 44 HB2 0.18 -0.07 -0.02 -0.04 2.15 2.20 1ow3A1 GLN 44 HB3 -0.20 -0.14 -0.02 -0.04 2.02 1.62 1ow3A1 GLN 44 HG2 0.16 0.42 -0.16 -0.04 2.40 2.78 1ow3A1 GLN 44 HG3 0.10 -0.13 -0.04 -0.04 2.39 2.28 1ow3A1 GLN 44 HE21 0.05 -0.08 -0.06 -0.04 6.97 6.84 1ow3A1 GLN 44 HE22 0.09 0.45 -0.14 -0.04 7.69 8.05 1ow3A1 PHE 45 H 0.39 -0.02 0.14 -0.55 8.34 8.30 1ow3A1 PHE 45 HA 0.04 0.18 0.81 -0.75 4.62 4.90 1ow3A1 PHE 45 HB2 0.06 -0.03 0.08 -0.04 3.15 3.22 1ow3A1 PHE 45 HB3 0.02 0.08 -0.01 -0.04 3.06 3.12 1ow3A1 PHE 45 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 1ow3A1 PHE 45 HE2 0.14 0.03 -0.06 -0.04 7.38 7.45 1ow3A1 PHE 45 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.24 1ow3A1 GLY 46 H -0.02 0.20 0.00 -0.55 8.43 8.06 1ow3A1 GLY 46 HA2 0.01 0.52 0.36 -0.51 4.01 4.39 1ow3A1 GLY 46 HA3 0.05 0.01 0.44 -0.51 4.01 4.00 1ow3A1 VAL 47 H -0.03 0.18 -0.31 -0.55 8.24 7.53 1ow3A1 VAL 47 HA -0.03 0.17 0.89 -0.75 4.13 4.41 1ow3A1 VAL 47 HB -0.05 -0.07 -0.03 -0.04 2.12 1.92 1ow3A1 VAL 47 HG13 -0.07 0.04 -0.28 -0.04 0.97 0.62 1ow3A1 VAL 47 HG23 0.11 0.03 -0.37 -0.04 0.95 0.68 1ow3A1 SER 48 H 0.01 0.13 0.14 -0.55 8.46 8.19 1ow3A1 SER 48 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1ow3A1 SER 48 HB2 0.03 -0.01 0.17 -0.04 3.95 4.11 1ow3A1 SER 48 HB3 0.03 0.13 0.18 -0.04 3.93 4.22 1ow3A1 LEU 49 H 0.03 0.20 0.22 -0.55 8.37 8.28 1ow3A1 LEU 49 HA 0.09 0.16 0.52 -0.75 4.35 4.36 1ow3A1 LEU 49 HB2 0.04 -0.09 0.09 -0.04 1.64 1.64 1ow3A1 LEU 49 HB3 0.05 0.09 0.04 -0.04 1.64 1.78 1ow3A1 LEU 49 HG 0.04 0.00 0.14 -0.04 1.64 1.78 1ow3A1 LEU 49 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1ow3A1 LEU 49 HD23 0.19 0.04 0.07 -0.04 0.89 1.14 1ow3A1 GLN 50 H 0.05 0.03 -0.19 -0.55 8.47 7.82 1ow3A1 GLN 50 HA 0.03 0.12 0.46 -0.75 4.36 4.21 1ow3A1 GLN 50 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 1ow3A1 GLN 50 HB3 0.04 0.09 0.01 -0.04 2.02 2.11 1ow3A1 GLN 50 HG2 0.03 0.06 0.05 -0.04 2.40 2.50 1ow3A1 GLN 50 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1ow3A1 GLN 50 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 1ow3A1 GLN 50 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1ow3A1 HIS 51 H 0.14 0.02 -0.23 -0.55 8.41 7.80 1ow3A1 HIS 51 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1ow3A1 HIS 51 HB2 0.02 -0.07 0.09 -0.04 3.26 3.27 1ow3A1 HIS 51 HB3 0.02 0.10 0.08 -0.04 3.20 3.36 1ow3A1 HIS 51 HD2 0.03 0.06 -0.25 -0.04 6.97 6.77 1ow3A1 HIS 51 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1ow3A1 LEU 52 H 0.11 0.40 -0.24 -0.55 8.37 8.10 1ow3A1 LEU 52 HA -0.04 0.10 0.40 -0.75 4.35 4.05 1ow3A1 LEU 52 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 1ow3A1 LEU 52 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1ow3A1 LEU 52 HG 0.17 0.05 -0.08 -0.04 1.64 1.75 1ow3A1 LEU 52 HD13 0.18 -0.01 -0.01 -0.04 0.93 1.04 1ow3A1 LEU 52 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 1ow3A1 GLN 53 H -0.00 0.41 -0.23 -0.55 8.47 8.10 1ow3A1 GLN 53 HA -0.03 0.12 0.43 -0.75 4.36 4.12 1ow3A1 GLN 53 HB2 -0.01 0.04 0.07 -0.04 2.15 2.21 1ow3A1 GLN 53 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 1ow3A1 GLN 53 HG2 -0.02 -0.02 -0.25 -0.04 2.40 2.07 1ow3A1 GLN 53 HG3 -0.02 0.04 -0.39 -0.04 2.39 1.97 1ow3A1 GLN 53 HE21 -0.00 -0.11 -0.04 -0.04 6.97 6.77 1ow3A1 GLN 53 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.64 1ow3A1 GLU 54 H -0.05 0.45 -0.14 -0.55 8.60 8.31 1ow3A1 GLU 54 HA -0.04 0.01 0.35 -0.75 4.29 3.86 1ow3A1 GLU 54 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 1ow3A1 GLU 54 HB3 -0.11 0.11 0.16 -0.04 1.99 2.11 1ow3A1 GLU 54 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.30 1ow3A1 GLU 54 HG3 -0.02 -0.09 -0.00 -0.04 2.34 2.19 1ow3A1 LYS 55 H -0.15 0.30 -0.41 -0.55 8.42 7.60 1ow3A1 LYS 55 HA -0.09 -0.00 0.37 -0.75 4.32 3.84 1ow3A1 LYS 55 HB2 -0.11 0.13 0.08 -0.04 1.87 1.93 1ow3A1 LYS 55 HB3 -0.07 -0.07 0.05 -0.04 1.79 1.66 1ow3A1 LYS 55 HG2 -0.47 0.11 0.06 -0.04 1.46 1.11 1ow3A1 LYS 55 HG3 -0.27 -0.01 -0.00 -0.04 1.46 1.14 1ow3A1 LYS 55 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.63 1ow3A1 LYS 55 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.46 1ow3A1 LYS 55 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 1ow3A1 LYS 55 HE3 -0.10 -0.07 -0.01 -0.04 2.99 2.78 1ow3A1 ASN 56 H -0.05 0.38 -0.41 -0.55 8.53 7.90 1ow3A1 ASN 56 HA -0.03 0.08 0.62 -0.75 4.76 4.67 1ow3A1 ASN 56 HB2 -0.04 0.12 0.13 -0.04 2.88 3.05 1ow3A1 ASN 56 HB3 -0.03 0.04 0.19 -0.04 2.79 2.94 1ow3A1 ASN 56 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.94 1ow3A1 ASN 56 HD22 -0.04 0.08 0.02 -0.04 7.74 7.75 1ow3A1 PRO 57 HA -0.02 0.15 0.47 -0.51 4.44 4.53 1ow3A1 PRO 57 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1ow3A1 PRO 57 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1ow3A1 PRO 57 HG2 -0.01 -0.13 0.15 -0.04 2.03 2.00 1ow3A1 PRO 57 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1ow3A1 PRO 57 HD2 -0.02 0.04 0.30 -0.04 3.68 3.97 1ow3A1 PRO 57 HD3 -0.02 0.25 0.26 -0.04 3.65 4.11 1ow3A1 GLU 58 H -0.02 0.07 -0.11 -0.55 8.60 8.00 1ow3A1 GLU 58 HA -0.01 0.20 0.64 -0.75 4.29 4.36 1ow3A1 GLU 58 HB2 -0.02 -0.06 0.02 -0.04 2.09 2.00 1ow3A1 GLU 58 HB3 -0.01 0.03 0.09 -0.04 1.99 2.05 1ow3A1 GLU 58 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.32 1ow3A1 GLU 58 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 1ow3A1 GLN 59 H -0.02 0.33 -0.72 -0.55 8.47 7.51 1ow3A1 GLN 59 HA -0.03 0.32 0.25 -0.75 4.36 4.15 1ow3A1 GLN 59 HB2 -0.01 0.08 -0.22 -0.04 2.15 1.95 1ow3A1 GLN 59 HB3 -0.01 -0.10 0.10 -0.04 2.02 1.97 1ow3A1 GLN 59 HG2 -0.02 0.27 -0.07 -0.04 2.40 2.54 1ow3A1 GLN 59 HG3 -0.01 -0.06 -0.12 -0.04 2.39 2.15 1ow3A1 GLN 59 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.79 1ow3A1 GLN 59 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 1ow3A1 GLU 60 H -0.03 -0.07 -0.27 -0.55 8.60 7.69 1ow3A1 GLU 60 HA -0.04 0.10 0.39 -0.75 4.29 3.98 1ow3A1 GLU 60 HB2 -0.04 -0.10 0.04 -0.04 2.09 1.95 1ow3A1 GLU 60 HB3 -0.07 0.06 -0.08 -0.04 1.99 1.86 1ow3A1 GLU 60 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.19 1ow3A1 GLU 60 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1ow3A1 PRO 61 HA -0.03 0.07 0.40 -0.51 4.44 4.37 1ow3A1 PRO 61 HB2 -0.07 -0.01 -0.03 -0.04 2.28 2.13 1ow3A1 PRO 61 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 1ow3A1 PRO 61 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1ow3A1 PRO 61 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1ow3A1 PRO 61 HD2 -0.07 0.02 0.19 -0.04 3.68 3.78 1ow3A1 PRO 61 HD3 -0.04 0.25 0.28 -0.04 3.65 4.10 1ow3A1 ILE 62 H -0.16 0.09 -0.13 -0.55 8.25 7.50 1ow3A1 ILE 62 HA -0.18 0.17 0.71 -0.75 4.18 4.12 1ow3A1 ILE 62 HB -0.40 -0.03 0.04 -0.04 1.89 1.46 1ow3A1 ILE 62 HG12 -0.32 -0.05 -0.01 -0.04 1.49 1.07 1ow3A1 ILE 62 HG13 -1.00 0.02 -0.04 -0.04 1.21 0.15 1ow3A1 ILE 62 HG23 -0.62 0.02 -0.14 -0.04 0.93 0.14 1ow3A1 ILE 62 HD13 -0.26 0.03 -0.24 -0.04 0.88 0.37 1ow3A1 PRO 63 HA -0.12 0.19 0.35 -0.51 4.44 4.36 1ow3A1 PRO 63 HB2 -0.26 -0.08 0.04 -0.04 2.28 1.94 1ow3A1 PRO 63 HB3 -0.05 0.14 0.07 -0.04 2.02 2.14 1ow3A1 PRO 63 HG2 -0.47 -0.15 0.07 -0.04 2.03 1.44 1ow3A1 PRO 63 HG3 0.06 0.11 0.10 -0.04 2.03 2.26 1ow3A1 PRO 63 HD2 -0.15 0.02 0.23 -0.04 3.68 3.73 1ow3A1 PRO 63 HD3 -0.06 0.39 0.31 -0.04 3.65 4.25 1ow3A1 ILE 64 H -0.13 0.25 0.14 -0.55 8.25 7.97 1ow3A1 ILE 64 HA -0.09 0.08 0.19 -0.75 4.18 3.60 1ow3A1 ILE 64 HB -0.02 0.08 0.13 -0.04 1.89 2.04 1ow3A1 ILE 64 HG12 0.16 -0.05 -0.12 -0.04 1.49 1.43 1ow3A1 ILE 64 HG13 0.04 -0.02 0.06 -0.04 1.21 1.25 1ow3A1 ILE 64 HG23 -0.06 0.03 0.01 -0.04 0.93 0.86 1ow3A1 ILE 64 HD13 0.10 0.03 -0.01 -0.04 0.88 0.96 1ow3A1 VAL 65 H -0.49 0.16 -0.15 -0.55 8.24 7.20 1ow3A1 VAL 65 HA -0.46 0.06 0.36 -0.75 4.13 3.34 1ow3A1 VAL 65 HB -1.13 0.03 0.04 -0.04 2.12 1.02 1ow3A1 VAL 65 HG13 -0.28 0.01 -0.15 -0.04 0.97 0.50 1ow3A1 VAL 65 HG23 -1.20 0.01 -0.02 -0.04 0.95 -0.30 1ow3A1 LEU 66 H -0.53 0.19 -0.22 -0.55 8.37 7.26 1ow3A1 LEU 66 HA -0.12 0.04 0.47 -0.75 4.35 3.99 1ow3A1 LEU 66 HB2 -0.23 0.11 0.06 -0.04 1.64 1.54 1ow3A1 LEU 66 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 1ow3A1 LEU 66 HG -0.84 -0.06 0.01 -0.04 1.64 0.71 1ow3A1 LEU 66 HD13 0.13 0.02 0.02 -0.04 0.93 1.06 1ow3A1 LEU 66 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1ow3A1 ARG 67 H -0.16 0.53 -0.18 -0.55 8.46 8.09 1ow3A1 ARG 67 HA -0.00 0.04 0.38 -0.75 4.34 4.01 1ow3A1 ARG 67 HB2 -0.05 0.03 0.04 -0.04 1.90 1.88 1ow3A1 ARG 67 HB3 -0.03 -0.03 -0.06 -0.04 1.80 1.64 1ow3A1 ARG 67 HG2 -0.26 -0.07 -0.08 -0.04 1.67 1.22 1ow3A1 ARG 67 HG3 -0.18 0.21 -0.35 -0.04 1.67 1.30 1ow3A1 ARG 67 HD2 -0.09 -0.06 -0.04 -0.04 3.22 2.99 1ow3A1 ARG 67 HD3 -0.13 0.12 -0.04 -0.04 3.22 3.13 1ow3A1 GLU 68 H 0.03 0.61 -0.14 -0.55 8.60 8.55 1ow3A1 GLU 68 HA 0.15 0.04 0.38 -0.75 4.29 4.10 1ow3A1 GLU 68 HB2 0.28 0.09 0.13 -0.04 2.09 2.54 1ow3A1 GLU 68 HB3 0.33 -0.08 0.01 -0.04 1.99 2.21 1ow3A1 GLU 68 HG2 0.12 -0.04 0.01 -0.04 2.34 2.39 1ow3A1 GLU 68 HG3 0.10 0.12 0.09 -0.04 2.34 2.61 1ow3A1 THR 69 H 0.08 0.59 -0.05 -0.55 8.28 8.34 1ow3A1 THR 69 HA -0.12 -0.02 0.52 -0.75 4.39 4.01 1ow3A1 THR 69 HB -0.07 0.00 -0.02 -0.04 4.32 4.19 1ow3A1 THR 69 HG23 0.00 -0.01 0.05 -0.04 1.22 1.23 1ow3A1 VAL 70 H -0.05 0.52 -0.17 -0.55 8.24 8.00 1ow3A1 VAL 70 HA -0.57 0.01 0.35 -0.75 4.13 3.16 1ow3A1 VAL 70 HB -0.00 0.18 0.14 -0.04 2.12 2.39 1ow3A1 VAL 70 HG13 -0.63 -0.01 -0.16 -0.04 0.97 0.13 1ow3A1 VAL 70 HG23 -0.54 -0.01 0.03 -0.04 0.95 0.39 1ow3A1 ALA 71 H 0.04 0.54 -0.20 -0.55 8.40 8.23 1ow3A1 ALA 71 HA 0.03 0.04 0.39 -0.75 4.34 4.03 1ow3A1 ALA 71 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1ow3A1 TYR 72 H 0.21 0.50 -0.21 -0.55 8.29 8.23 1ow3A1 TYR 72 HA 0.19 0.03 0.41 -0.75 4.56 4.44 1ow3A1 TYR 72 HB2 0.20 0.09 0.16 -0.04 3.06 3.46 1ow3A1 TYR 72 HB3 -0.05 0.06 0.13 -0.04 2.98 3.08 1ow3A1 TYR 72 HD2 0.08 0.03 -0.10 -0.04 7.15 7.11 1ow3A1 TYR 72 HE2 -0.08 -0.01 -0.12 -0.04 6.85 6.60 1ow3A1 LEU 73 H 0.09 0.69 -0.10 -0.55 8.37 8.51 1ow3A1 LEU 73 HA 0.08 -0.05 0.47 -0.75 4.35 4.09 1ow3A1 LEU 73 HB2 0.14 0.13 0.07 -0.04 1.64 1.93 1ow3A1 LEU 73 HB3 0.25 -0.04 -0.03 -0.04 1.64 1.78 1ow3A1 LEU 73 HG 0.01 0.09 0.02 -0.04 1.64 1.72 1ow3A1 LEU 73 HD13 0.09 -0.02 -0.26 -0.04 0.93 0.70 1ow3A1 LEU 73 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.70 1ow3A1 GLN 74 H 0.05 0.58 -0.25 -0.55 8.47 8.31 1ow3A1 GLN 74 HA 0.10 0.02 0.45 -0.75 4.36 4.18 1ow3A1 GLN 74 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 1ow3A1 GLN 74 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.95 1ow3A1 GLN 74 HG2 0.20 -0.04 0.02 -0.04 2.40 2.54 1ow3A1 GLN 74 HG3 0.19 0.07 0.03 -0.04 2.39 2.64 1ow3A1 GLN 74 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1ow3A1 GLN 74 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.75 1ow3A1 ALA 75 H -0.09 0.36 -0.27 -0.55 8.40 7.85 1ow3A1 ALA 75 HA -0.22 0.08 0.51 -0.75 4.34 3.95 1ow3A1 ALA 75 HB3 -0.43 -0.00 0.10 -0.04 1.41 1.04 1ow3A1 HIS 76 H -0.14 0.27 -0.11 -0.55 8.41 7.89 1ow3A1 HIS 76 HA -0.14 0.27 1.15 -0.75 4.63 5.16 1ow3A1 HIS 76 HB2 -0.33 0.00 -0.01 -0.04 3.26 2.89 1ow3A1 HIS 76 HB3 -0.17 -0.05 0.06 -0.04 3.20 3.01 1ow3A1 HIS 76 HD2 -0.13 -0.00 -0.04 -0.04 6.97 6.75 1ow3A1 HIS 76 HE1 -0.38 -0.05 -0.03 -0.04 7.75 7.24 1ow3A1 ALA 77 H -0.03 0.54 0.14 -0.55 8.40 8.51 1ow3A1 ALA 77 HA -0.05 0.17 0.86 -0.75 4.34 4.57 1ow3A1 ALA 77 HB3 -0.04 0.00 0.10 -0.04 1.41 1.42 1ow3A1 LEU 78 H -0.10 0.21 -0.11 -0.55 8.37 7.83 1ow3A1 LEU 78 HA -0.09 0.09 0.33 -0.75 4.35 3.92 1ow3A1 LEU 78 HB2 -0.33 -0.01 0.02 -0.04 1.64 1.28 1ow3A1 LEU 78 HB3 -0.66 0.01 0.07 -0.04 1.64 1.02 1ow3A1 LEU 78 HG -0.11 0.13 0.09 -0.04 1.64 1.71 1ow3A1 LEU 78 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 1ow3A1 LEU 78 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1ow3A1 THR 79 H -0.08 0.10 -0.40 -0.55 8.28 7.34 1ow3A1 THR 79 HA -0.02 0.21 0.84 -0.75 4.39 4.67 1ow3A1 THR 79 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1ow3A1 THR 79 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 1ow3A1 THR 80 H -0.03 0.49 -0.33 -0.55 8.28 7.86 1ow3A1 THR 80 HA -0.00 0.10 0.76 -0.75 4.39 4.49 1ow3A1 THR 80 HB -0.07 0.13 0.17 -0.04 4.32 4.52 1ow3A1 THR 80 HG23 -0.10 -0.01 -0.16 -0.04 1.22 0.91 1ow3A1 GLU 81 H 0.04 0.13 0.15 -0.55 8.60 8.37 1ow3A1 GLU 81 HA 0.05 0.11 0.39 -0.75 4.29 4.09 1ow3A1 GLU 81 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1ow3A1 GLU 81 HB3 0.05 -0.09 0.13 -0.04 1.99 2.04 1ow3A1 GLU 81 HG2 0.04 -0.02 -0.23 -0.04 2.34 2.09 1ow3A1 GLU 81 HG3 0.03 0.06 -0.04 -0.04 2.34 2.35 1ow3A1 GLY 82 H 0.07 0.69 0.32 -0.55 8.43 8.96 1ow3A1 GLY 82 HA2 0.07 0.05 0.31 -0.51 4.01 3.94 1ow3A1 GLY 82 HA3 0.05 -0.02 0.35 -0.51 4.01 3.87 1ow3A1 ILE 83 H 0.10 0.45 -0.12 -0.55 8.25 8.14 1ow3A1 ILE 83 HA 0.14 -0.07 0.46 -0.75 4.18 3.96 1ow3A1 ILE 83 HB -0.03 0.10 0.09 -0.04 1.89 2.01 1ow3A1 ILE 83 HG12 -0.18 0.05 -0.02 -0.04 1.49 1.29 1ow3A1 ILE 83 HG13 -0.65 -0.02 -0.10 -0.04 1.21 0.40 1ow3A1 ILE 83 HG23 0.10 0.03 0.02 -0.04 0.93 1.04 1ow3A1 ILE 83 HD13 -0.25 -0.03 -0.04 -0.04 0.88 0.52 1ow3A1 PHE 84 H -0.08 0.08 0.15 -0.55 8.34 7.93 1ow3A1 PHE 84 HA 0.09 -0.01 0.25 -0.75 4.62 4.20 1ow3A1 PHE 84 HB2 0.16 0.27 0.19 -0.04 3.15 3.73 1ow3A1 PHE 84 HB3 0.16 -0.00 0.09 -0.04 3.06 3.26 1ow3A1 PHE 84 HD2 0.11 0.09 -0.14 -0.04 7.28 7.30 1ow3A1 PHE 84 HE2 0.21 0.04 -0.03 -0.04 7.38 7.56 1ow3A1 PHE 84 HZ 0.54 -0.01 -0.09 -0.04 7.32 7.72 1ow3A1 ARG 85 H 0.12 0.47 -0.53 -0.55 8.46 7.97 1ow3A1 ARG 85 HA 0.07 0.18 0.87 -0.75 4.34 4.70 1ow3A1 ARG 85 HB2 0.08 -0.01 -0.08 -0.04 1.90 1.85 1ow3A1 ARG 85 HB3 0.04 0.02 0.09 -0.04 1.80 1.90 1ow3A1 ARG 85 HG2 0.00 -0.04 -0.22 -0.04 1.67 1.37 1ow3A1 ARG 85 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 1ow3A1 ARG 85 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1ow3A1 ARG 85 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ow3A1 ARG 86 H -0.07 0.43 0.19 -0.55 8.46 8.46 1ow3A1 ARG 86 HA -0.13 0.04 0.50 -0.75 4.34 3.99 1ow3A1 ARG 86 HB2 -1.10 -0.07 0.05 -0.04 1.90 0.74 1ow3A1 ARG 86 HB3 -0.50 -0.01 0.07 -0.04 1.80 1.33 1ow3A1 ARG 86 HG2 -0.16 0.02 0.08 -0.04 1.67 1.56 1ow3A1 ARG 86 HG3 -0.45 0.06 0.01 -0.04 1.67 1.25 1ow3A1 ARG 86 HD2 -0.11 -0.00 -0.01 -0.04 3.22 3.06 1ow3A1 ARG 86 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.08 1ow3A1 SER 87 H -0.10 0.06 0.15 -0.55 8.46 8.01 1ow3A1 SER 87 HA -0.03 0.16 0.51 -0.75 4.49 4.38 1ow3A1 SER 87 HB2 -0.04 -0.06 0.03 -0.04 3.95 3.83 1ow3A1 SER 87 HB3 -0.02 0.04 0.10 -0.04 3.93 4.00 1ow3A1 ALA 88 H -0.01 0.19 0.11 -0.55 8.40 8.14 1ow3A1 ALA 88 HA 0.02 0.14 0.71 -0.75 4.34 4.45 1ow3A1 ALA 88 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 1ow3A1 ASN 89 H 0.00 0.10 0.09 -0.55 8.53 8.17 1ow3A1 ASN 89 HA -0.00 0.17 0.52 -0.75 4.76 4.69 1ow3A1 ASN 89 HB2 0.01 0.12 0.11 -0.04 2.88 3.07 1ow3A1 ASN 89 HB3 0.01 -0.06 0.17 -0.04 2.79 2.87 1ow3A1 ASN 89 HD21 0.00 0.05 0.05 -0.04 7.03 7.09 1ow3A1 ASN 89 HD22 0.00 0.11 0.07 -0.04 7.74 7.88 1ow3A1 THR 90 H -0.01 0.22 0.20 -0.55 8.28 8.15 1ow3A1 THR 90 HA -0.02 0.12 0.33 -0.75 4.39 4.07 1ow3A1 THR 90 HB -0.01 -0.05 0.17 -0.04 4.32 4.38 1ow3A1 THR 90 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 1ow3A1 GLN 91 H -0.01 0.09 -0.11 -0.55 8.47 7.89 1ow3A1 GLN 91 HA -0.02 0.15 0.42 -0.75 4.36 4.16 1ow3A1 GLN 91 HB2 -0.01 0.04 0.08 -0.04 2.15 2.23 1ow3A1 GLN 91 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 1ow3A1 GLN 91 HG2 0.00 0.04 -0.03 -0.04 2.40 2.38 1ow3A1 GLN 91 HG3 0.00 -0.00 -0.19 -0.04 2.39 2.16 1ow3A1 GLN 91 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 1ow3A1 GLN 91 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 1ow3A1 VAL 92 H -0.01 0.06 -0.21 -0.55 8.24 7.54 1ow3A1 VAL 92 HA 0.00 0.10 0.40 -0.75 4.13 3.88 1ow3A1 VAL 92 HB -0.02 0.00 0.11 -0.04 2.12 2.17 1ow3A1 VAL 92 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 1ow3A1 VAL 92 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 1ow3A1 VAL 93 H -0.03 0.56 -0.20 -0.55 8.24 8.02 1ow3A1 VAL 93 HA -0.05 0.01 0.34 -0.75 4.13 3.68 1ow3A1 VAL 93 HB -0.03 0.12 0.05 -0.04 2.12 2.21 1ow3A1 VAL 93 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 1ow3A1 VAL 93 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1ow3A1 ARG 94 H -0.04 0.42 -0.23 -0.55 8.46 8.06 1ow3A1 ARG 94 HA -0.08 0.04 0.43 -0.75 4.34 3.98 1ow3A1 ARG 94 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 1ow3A1 ARG 94 HB3 -0.03 0.15 0.22 -0.04 1.80 2.10 1ow3A1 ARG 94 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 1ow3A1 ARG 94 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1ow3A1 ARG 94 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 1ow3A1 ARG 94 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1ow3A1 GLU 95 H -0.03 0.37 -0.24 -0.55 8.60 8.16 1ow3A1 GLU 95 HA -0.02 0.06 0.46 -0.75 4.29 4.03 1ow3A1 GLU 95 HB2 0.00 0.03 0.14 -0.04 2.09 2.23 1ow3A1 GLU 95 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1ow3A1 GLU 95 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1ow3A1 GLU 95 HG3 -0.01 0.15 0.03 -0.04 2.34 2.48 1ow3A1 VAL 96 H -0.05 0.58 -0.07 -0.55 8.24 8.15 1ow3A1 VAL 96 HA -0.05 0.04 0.44 -0.75 4.13 3.80 1ow3A1 VAL 96 HB -0.01 0.10 0.10 -0.04 2.12 2.27 1ow3A1 VAL 96 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.94 1ow3A1 VAL 96 HG23 -0.27 0.02 -0.02 -0.04 0.95 0.64 1ow3A1 GLN 97 H -0.09 0.43 -0.28 -0.55 8.47 7.99 1ow3A1 GLN 97 HA -0.15 0.01 0.42 -0.75 4.36 3.89 1ow3A1 GLN 97 HB2 -0.22 0.17 0.14 -0.04 2.15 2.20 1ow3A1 GLN 97 HB3 -0.39 -0.03 -0.03 -0.04 2.02 1.53 1ow3A1 GLN 97 HG2 -1.82 -0.05 -0.00 -0.04 2.40 0.48 1ow3A1 GLN 97 HG3 -0.42 0.08 0.04 -0.04 2.39 2.05 1ow3A1 GLN 97 HE21 -0.20 0.02 -0.05 -0.04 6.97 6.69 1ow3A1 GLN 97 HE22 -0.56 -0.04 -0.05 -0.04 7.69 7.01 1ow3A1 GLN 98 H -0.04 0.39 -0.17 -0.55 8.47 8.11 1ow3A1 GLN 98 HA 0.02 0.01 0.40 -0.75 4.36 4.03 1ow3A1 GLN 98 HB2 -0.01 0.16 0.17 -0.04 2.15 2.44 1ow3A1 GLN 98 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.93 1ow3A1 GLN 98 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.36 1ow3A1 GLN 98 HG3 -0.03 0.23 0.12 -0.04 2.39 2.68 1ow3A1 GLN 98 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1ow3A1 GLN 98 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1ow3A1 LYS 99 H 0.00 0.49 -0.27 -0.55 8.42 8.09 1ow3A1 LYS 99 HA -0.02 0.00 0.34 -0.75 4.32 3.89 1ow3A1 LYS 99 HB2 -0.05 0.09 0.11 -0.04 1.87 1.97 1ow3A1 LYS 99 HB3 -0.16 0.05 0.05 -0.04 1.79 1.69 1ow3A1 LYS 99 HG2 -0.15 0.14 -0.30 -0.04 1.46 1.11 1ow3A1 LYS 99 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.26 1ow3A1 LYS 99 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.51 1ow3A1 LYS 99 HD3 -0.10 -0.08 -0.07 -0.04 1.68 1.38 1ow3A1 LYS 99 HE2 -0.11 0.40 -0.10 -0.04 2.99 3.13 1ow3A1 LYS 99 HE3 -0.07 -0.05 -0.06 -0.04 2.99 2.77 1ow3A1 TYR 100 H 0.15 0.52 -0.11 -0.55 8.29 8.30 1ow3A1 TYR 100 HA 0.07 0.10 0.45 -0.75 4.56 4.42 1ow3A1 TYR 100 HB2 0.35 0.10 0.19 -0.04 3.06 3.66 1ow3A1 TYR 100 HB3 0.26 -0.06 -0.03 -0.04 2.98 3.11 1ow3A1 TYR 100 HD2 0.17 0.06 -0.04 -0.04 7.15 7.31 1ow3A1 TYR 100 HE2 0.13 -0.03 -0.09 -0.04 6.85 6.83 1ow3A1 ASN 101 H 0.23 0.56 -0.17 -0.55 8.53 8.60 1ow3A1 ASN 101 HA 0.19 0.04 0.32 -0.75 4.76 4.56 1ow3A1 ASN 101 HB2 0.11 0.11 0.13 -0.04 2.88 3.19 1ow3A1 ASN 101 HB3 0.11 -0.09 0.05 -0.04 2.79 2.83 1ow3A1 ASN 101 HD21 0.13 -0.05 -0.02 -0.04 7.03 7.06 1ow3A1 ASN 101 HD22 0.07 0.01 -0.09 -0.04 7.74 7.69 1ow3A1 MET 102 H 0.08 0.46 -0.33 -0.55 8.47 8.14 1ow3A1 MET 102 HA 0.05 0.03 0.61 -0.75 4.52 4.45 1ow3A1 MET 102 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1ow3A1 MET 102 HB3 0.02 -0.06 0.10 -0.04 2.03 2.05 1ow3A1 MET 102 HG2 0.03 -0.07 -0.02 -0.04 2.63 2.53 1ow3A1 MET 102 HG3 0.04 0.26 0.04 -0.04 2.56 2.85 1ow3A1 MET 102 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 1ow3A1 GLY 103 H 0.09 0.39 -0.48 -0.55 8.43 7.88 1ow3A1 GLY 103 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 1ow3A1 GLY 103 HA3 0.04 0.00 0.39 -0.51 4.01 3.93 1ow3A1 LEU 104 H -0.00 0.38 -0.12 -0.55 8.37 8.08 1ow3A1 LEU 104 HA -0.03 0.13 0.69 -0.75 4.35 4.39 1ow3A1 LEU 104 HB2 -0.05 -0.04 0.03 -0.04 1.64 1.53 1ow3A1 LEU 104 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1ow3A1 LEU 104 HG -0.01 0.03 -0.16 -0.04 1.64 1.47 1ow3A1 LEU 104 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1ow3A1 LEU 104 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1ow3A1 PRO 105 HA -0.09 0.03 0.36 -0.51 4.44 4.23 1ow3A1 PRO 105 HB2 -0.07 -0.04 -0.01 -0.04 2.28 2.12 1ow3A1 PRO 105 HB3 -0.05 0.02 0.03 -0.04 2.02 1.99 1ow3A1 PRO 105 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 1ow3A1 PRO 105 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 1ow3A1 PRO 105 HD2 -0.05 0.05 0.17 -0.04 3.68 3.80 1ow3A1 PRO 105 HD3 -0.03 0.21 0.27 -0.04 3.65 4.06 1ow3A1 VAL 106 H -0.22 0.17 0.15 -0.55 8.24 7.79 1ow3A1 VAL 106 HA -0.27 0.16 0.82 -0.75 4.13 4.08 1ow3A1 VAL 106 HB -0.66 -0.01 0.08 -0.04 2.12 1.49 1ow3A1 VAL 106 HG13 -0.79 -0.03 -0.22 -0.04 0.97 -0.12 1ow3A1 VAL 106 HG23 -0.81 0.07 -0.13 -0.04 0.95 0.03 1ow3A1 ASP 107 H -0.24 0.26 0.04 -0.55 8.40 7.91 1ow3A1 ASP 107 HA -0.15 0.18 0.85 -0.75 4.63 4.76 1ow3A1 ASP 107 HB2 -0.10 0.11 -0.14 -0.04 2.71 2.54 1ow3A1 ASP 107 HB3 -0.15 0.02 0.12 -0.04 2.70 2.65 1ow3A1 PHE 108 H -0.18 0.26 0.06 -0.55 8.34 7.93 1ow3A1 PHE 108 HA 0.13 0.06 0.33 -0.75 4.62 4.38 1ow3A1 PHE 108 HB2 -1.57 0.05 0.06 -0.04 3.15 1.65 1ow3A1 PHE 108 HB3 -0.89 0.05 0.07 -0.04 3.06 2.24 1ow3A1 PHE 108 HD2 -0.18 0.03 -0.04 -0.04 7.28 7.05 1ow3A1 PHE 108 HE2 -0.01 -0.00 -0.18 -0.04 7.38 7.15 1ow3A1 PHE 108 HZ 0.20 0.03 -0.08 -0.04 7.32 7.43 1ow3A1 ASP 109 H -0.00 0.04 -0.44 -0.55 8.40 7.45 1ow3A1 ASP 109 HA 0.11 0.14 0.45 -0.75 4.63 4.57 1ow3A1 ASP 109 HB2 0.03 -0.05 -0.02 -0.04 2.71 2.63 1ow3A1 ASP 109 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 1ow3A1 GLN 110 H -0.19 0.40 -0.28 -0.55 8.47 7.85 1ow3A1 GLN 110 HA -0.20 0.06 0.34 -0.75 4.36 3.80 1ow3A1 GLN 110 HB2 -0.84 0.12 0.13 -0.04 2.15 1.51 1ow3A1 GLN 110 HB3 -0.65 -0.05 0.02 -0.04 2.02 1.30 1ow3A1 GLN 110 HG2 -0.21 0.00 0.02 -0.04 2.40 2.17 1ow3A1 GLN 110 HG3 -0.21 -0.06 0.05 -0.04 2.39 2.12 1ow3A1 GLN 110 HE21 -0.14 0.08 -0.00 -0.04 6.97 6.86 1ow3A1 GLN 110 HE22 -0.14 -0.02 -0.00 -0.04 7.69 7.48 1ow3A1 TYR 111 H -0.00 0.26 -0.43 -0.55 8.29 7.57 1ow3A1 TYR 111 HA -0.01 0.15 0.67 -0.75 4.56 4.61 1ow3A1 TYR 111 HB2 0.04 0.12 -0.00 -0.04 3.06 3.17 1ow3A1 TYR 111 HB3 0.02 -0.18 0.10 -0.04 2.98 2.88 1ow3A1 TYR 111 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.11 1ow3A1 TYR 111 HE2 -0.23 -0.03 -0.16 -0.04 6.85 6.40 1ow3A1 ASN 112 H 0.15 0.02 0.16 -0.55 8.53 8.32 1ow3A1 ASN 112 HA 0.05 0.22 0.48 -0.75 4.76 4.76 1ow3A1 ASN 112 HB2 0.05 0.01 0.02 -0.04 2.88 2.91 1ow3A1 ASN 112 HB3 0.04 0.06 0.10 -0.04 2.79 2.96 1ow3A1 ASN 112 HD21 0.05 -0.06 0.05 -0.04 7.03 7.03 1ow3A1 ASN 112 HD22 0.05 0.04 0.00 -0.04 7.74 7.80 1ow3A1 GLU 113 H 0.09 0.01 0.00 -0.55 8.60 8.16 1ow3A1 GLU 113 HA 0.04 0.39 1.19 -0.75 4.29 5.15 1ow3A1 GLU 113 HB2 0.11 -0.01 0.11 -0.04 2.09 2.25 1ow3A1 GLU 113 HB3 0.08 0.09 -0.09 -0.04 1.99 2.03 1ow3A1 GLU 113 HG2 0.06 -0.04 0.08 -0.04 2.34 2.40 1ow3A1 GLU 113 HG3 0.08 -0.26 -0.11 -0.04 2.34 2.02 1ow3A1 LEU 114 H -0.09 0.25 0.16 -0.55 8.37 8.14 1ow3A1 LEU 114 HA -0.00 0.16 0.47 -0.75 4.35 4.23 1ow3A1 LEU 114 HB2 -0.32 0.01 0.05 -0.04 1.64 1.34 1ow3A1 LEU 114 HB3 -0.16 0.01 0.02 -0.04 1.64 1.48 1ow3A1 LEU 114 HG -0.03 0.00 0.01 -0.04 1.64 1.59 1ow3A1 LEU 114 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 1ow3A1 LEU 114 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1ow3A1 HIS 115 H -0.12 0.05 -0.26 -0.55 8.41 7.54 1ow3A1 HIS 115 HA -0.12 0.10 0.47 -0.75 4.63 4.32 1ow3A1 HIS 115 HB2 -0.03 -0.02 -0.06 -0.04 3.26 3.11 1ow3A1 HIS 115 HB3 -0.05 0.15 -0.17 -0.04 3.20 3.09 1ow3A1 HIS 115 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1ow3A1 HIS 115 HE1 -0.02 0.20 -0.35 -0.04 7.75 7.53 1ow3A1 LEU 116 H -0.01 0.23 -0.45 -0.55 8.37 7.59 1ow3A1 LEU 116 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 1ow3A1 LEU 116 HB2 -0.04 -0.13 0.07 -0.04 1.64 1.51 1ow3A1 LEU 116 HB3 -0.05 0.25 0.11 -0.04 1.64 1.91 1ow3A1 LEU 116 HG -0.02 0.03 -0.32 -0.04 1.64 1.29 1ow3A1 LEU 116 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1ow3A1 LEU 116 HD23 -0.56 0.01 -0.05 -0.04 0.89 0.24 1ow3A1 PRO 117 HA -0.48 0.02 0.39 -0.51 4.44 3.86 1ow3A1 PRO 117 HB2 -0.38 0.10 -0.05 -0.04 2.28 1.91 1ow3A1 PRO 117 HB3 -1.58 -0.00 0.08 -0.04 2.02 0.48 1ow3A1 PRO 117 HG2 -0.17 0.19 0.06 -0.04 2.03 2.08 1ow3A1 PRO 117 HG3 -0.59 0.03 0.03 -0.04 2.03 1.46 1ow3A1 PRO 117 HD2 -0.14 0.02 -0.26 -0.04 3.68 3.26 1ow3A1 PRO 117 HD3 -0.20 0.12 0.08 -0.04 3.65 3.62 1ow3A1 ALA 118 H -0.18 0.27 -0.44 -0.55 8.40 7.50 1ow3A1 ALA 118 HA -0.10 0.07 0.42 -0.75 4.34 3.97 1ow3A1 ALA 118 HB3 -0.53 0.05 0.08 -0.04 1.41 0.97 1ow3A1 VAL 119 H -0.02 0.55 -0.08 -0.55 8.24 8.15 1ow3A1 VAL 119 HA 0.07 0.10 0.46 -0.75 4.13 4.01 1ow3A1 VAL 119 HB 0.01 0.03 0.13 -0.04 2.12 2.24 1ow3A1 VAL 119 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1ow3A1 VAL 119 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1ow3A1 ILE 120 H 0.04 0.60 -0.12 -0.55 8.25 8.22 1ow3A1 ILE 120 HA 0.16 0.01 0.41 -0.75 4.18 4.02 1ow3A1 ILE 120 HB 0.11 0.07 0.09 -0.04 1.89 2.12 1ow3A1 ILE 120 HG12 0.07 0.08 -0.02 -0.04 1.49 1.58 1ow3A1 ILE 120 HG13 0.24 -0.05 -0.10 -0.04 1.21 1.25 1ow3A1 ILE 120 HG23 0.41 -0.01 -0.18 -0.04 0.93 1.12 1ow3A1 ILE 120 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.89 1ow3A1 LEU 121 H 0.13 0.57 -0.21 -0.55 8.37 8.31 1ow3A1 LEU 121 HA 0.16 -0.03 0.39 -0.75 4.35 4.12 1ow3A1 LEU 121 HB2 0.17 0.05 0.12 -0.04 1.64 1.94 1ow3A1 LEU 121 HB3 0.39 0.17 0.13 -0.04 1.64 2.29 1ow3A1 LEU 121 HG 0.15 -0.07 0.01 -0.04 1.64 1.69 1ow3A1 LEU 121 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1ow3A1 LEU 121 HD23 0.40 0.00 -0.25 -0.04 0.89 0.99 1ow3A1 LYS 122 H 0.20 0.44 -0.17 -0.55 8.42 8.33 1ow3A1 LYS 122 HA 0.08 0.04 0.42 -0.75 4.32 4.11 1ow3A1 LYS 122 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 1ow3A1 LYS 122 HB3 -0.09 0.01 0.02 -0.04 1.79 1.69 1ow3A1 LYS 122 HG2 -0.67 -0.04 -0.00 -0.04 1.46 0.70 1ow3A1 LYS 122 HG3 0.16 0.13 0.07 -0.04 1.46 1.78 1ow3A1 LYS 122 HD2 -0.35 0.12 -0.00 -0.04 1.69 1.41 1ow3A1 LYS 122 HD3 -0.39 -0.03 -0.04 -0.04 1.68 1.19 1ow3A1 LYS 122 HE2 0.18 -0.10 -0.13 -0.04 2.99 2.89 1ow3A1 LYS 122 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1ow3A1 THR 123 H 0.15 0.62 -0.15 -0.55 8.28 8.35 1ow3A1 THR 123 HA 0.08 0.02 0.43 -0.75 4.39 4.16 1ow3A1 THR 123 HB 0.24 0.09 0.14 -0.04 4.32 4.75 1ow3A1 THR 123 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 1ow3A1 PHE 124 H 0.41 0.60 -0.19 -0.55 8.34 8.60 1ow3A1 PHE 124 HA 0.14 -0.06 0.40 -0.75 4.62 4.35 1ow3A1 PHE 124 HB2 -0.17 -0.05 0.07 -0.04 3.15 2.97 1ow3A1 PHE 124 HB3 0.01 0.20 0.14 -0.04 3.06 3.37 1ow3A1 PHE 124 HD2 -0.56 0.02 -0.10 -0.04 7.28 6.60 1ow3A1 PHE 124 HE2 -0.18 0.17 0.04 -0.04 7.38 7.36 1ow3A1 PHE 124 HZ -0.10 0.00 0.02 -0.04 7.32 7.20 1ow3A1 LEU 125 H 0.24 0.39 -0.18 -0.55 8.37 8.28 1ow3A1 LEU 125 HA 0.03 -0.04 0.44 -0.75 4.35 4.02 1ow3A1 LEU 125 HB2 0.17 0.11 0.20 -0.04 1.64 2.08 1ow3A1 LEU 125 HB3 0.20 0.17 0.09 -0.04 1.64 2.06 1ow3A1 LEU 125 HG 0.32 0.08 0.08 -0.04 1.64 2.08 1ow3A1 LEU 125 HD13 0.33 -0.02 -0.05 -0.04 0.93 1.15 1ow3A1 LEU 125 HD23 0.22 -0.03 0.02 -0.04 0.89 1.06 1ow3A1 ARG 126 H 0.08 0.51 -0.08 -0.55 8.46 8.42 1ow3A1 ARG 126 HA -0.03 0.05 0.39 -0.75 4.34 4.00 1ow3A1 ARG 126 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 1ow3A1 ARG 126 HB3 -0.01 0.06 0.16 -0.04 1.80 1.98 1ow3A1 ARG 126 HG2 -0.16 -0.03 -0.17 -0.04 1.67 1.27 1ow3A1 ARG 126 HG3 -0.31 0.00 0.02 -0.04 1.67 1.35 1ow3A1 ARG 126 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 1ow3A1 ARG 126 HD3 -0.09 0.02 -0.05 -0.04 3.22 3.05 1ow3A1 GLU 127 H 0.00 0.40 -0.34 -0.55 8.60 8.11 1ow3A1 GLU 127 HA -0.05 0.14 0.61 -0.75 4.29 4.24 1ow3A1 GLU 127 HB2 0.13 0.01 0.09 -0.04 2.09 2.27 1ow3A1 GLU 127 HB3 0.06 -0.12 0.10 -0.04 1.99 1.99 1ow3A1 GLU 127 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.20 1ow3A1 GLU 127 HG3 0.04 0.17 -0.03 -0.04 2.34 2.48 1ow3A1 LEU 128 H -0.01 0.39 -0.29 -0.55 8.37 7.92 1ow3A1 LEU 128 HA -0.11 -0.04 0.42 -0.75 4.35 3.86 1ow3A1 LEU 128 HB2 0.11 0.16 0.07 -0.04 1.64 1.93 1ow3A1 LEU 128 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1ow3A1 LEU 128 HG -0.41 0.19 0.14 -0.04 1.64 1.52 1ow3A1 LEU 128 HD13 -0.02 -0.03 0.09 -0.04 0.93 0.93 1ow3A1 LEU 128 HD23 -0.26 -0.07 0.07 -0.04 0.89 0.58 1ow3A1 PRO 129 HA 0.12 0.11 0.33 -0.51 4.44 4.49 1ow3A1 PRO 129 HB2 0.05 -0.07 -0.03 -0.04 2.28 2.18 1ow3A1 PRO 129 HB3 0.05 0.03 0.06 -0.04 2.02 2.13 1ow3A1 PRO 129 HG2 0.01 -0.16 -0.11 -0.04 2.03 1.73 1ow3A1 PRO 129 HG3 0.01 0.31 -0.21 -0.04 2.03 2.10 1ow3A1 PRO 129 HD2 -0.01 -0.03 -0.04 -0.04 3.68 3.57 1ow3A1 PRO 129 HD3 -0.03 0.14 -0.14 -0.04 3.65 3.57 1ow3A1 GLU 130 H 0.01 0.10 -0.19 -0.55 8.60 7.98 1ow3A1 GLU 130 HA -0.11 0.19 0.77 -0.75 4.29 4.39 1ow3A1 GLU 130 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.99 1ow3A1 GLU 130 HB3 -0.11 -0.07 0.04 -0.04 1.99 1.81 1ow3A1 GLU 130 HG2 -0.52 0.28 -0.09 -0.04 2.34 1.97 1ow3A1 GLU 130 HG3 -0.73 -0.03 0.12 -0.04 2.34 1.66 1ow3A1 PRO 131 HA -0.72 0.23 0.37 -0.51 4.44 3.81 1ow3A1 PRO 131 HB2 -0.79 0.16 -0.09 -0.04 2.28 1.52 1ow3A1 PRO 131 HB3 -2.42 0.09 -0.13 -0.04 2.02 -0.48 1ow3A1 PRO 131 HG2 -1.16 -0.15 -0.05 -0.04 2.03 0.62 1ow3A1 PRO 131 HG3 -1.51 0.06 0.03 -0.04 2.03 0.57 1ow3A1 PRO 131 HD2 -1.55 -0.01 0.19 -0.04 3.68 2.27 1ow3A1 PRO 131 HD3 -1.39 0.24 0.03 -0.04 3.65 2.49 1ow3A1 LEU 132 H -0.15 0.30 0.20 -0.55 8.37 8.17 1ow3A1 LEU 132 HA -0.07 -0.01 0.41 -0.75 4.35 3.92 1ow3A1 LEU 132 HB2 0.03 0.05 0.21 -0.04 1.64 1.89 1ow3A1 LEU 132 HB3 0.01 0.05 0.20 -0.04 1.64 1.86 1ow3A1 LEU 132 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 1ow3A1 LEU 132 HD13 0.04 -0.02 0.11 -0.04 0.93 1.02 1ow3A1 LEU 132 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1ow3A1 LEU 133 H -0.15 0.50 -0.10 -0.55 8.37 8.08 1ow3A1 LEU 133 HA 0.00 0.07 0.42 -0.75 4.35 4.10 1ow3A1 LEU 133 HB2 -0.08 0.12 0.03 -0.04 1.64 1.66 1ow3A1 LEU 133 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.53 1ow3A1 LEU 133 HG 0.07 -0.02 -0.03 -0.04 1.64 1.61 1ow3A1 LEU 133 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.90 1ow3A1 LEU 133 HD23 0.19 -0.00 -0.04 -0.04 0.89 1.00 1ow3A1 THR 134 H -0.28 0.42 -0.57 -0.55 8.28 7.30 1ow3A1 THR 134 HA -0.34 0.14 0.31 -0.75 4.39 3.75 1ow3A1 THR 134 HB -0.07 -0.15 0.16 -0.04 4.32 4.21 1ow3A1 THR 134 HG23 -0.05 0.05 -0.18 -0.04 1.22 1.00 1ow3A1 PHE 135 H -0.19 0.17 0.16 -0.55 8.34 7.93 1ow3A1 PHE 135 HA -0.05 0.12 0.49 -0.75 4.62 4.43 1ow3A1 PHE 135 HB2 -0.07 0.01 0.15 -0.04 3.15 3.19 1ow3A1 PHE 135 HB3 -0.10 0.01 0.11 -0.04 3.06 3.03 1ow3A1 PHE 135 HD2 -0.13 -0.01 0.08 -0.04 7.28 7.18 1ow3A1 PHE 135 HE2 -0.13 0.20 0.08 -0.04 7.38 7.49 1ow3A1 PHE 135 HZ 0.03 0.07 -0.03 -0.04 7.32 7.35 1ow3A1 ASP 136 H 0.05 0.08 -0.18 -0.55 8.40 7.81 1ow3A1 ASP 136 HA 0.07 0.09 0.48 -0.75 4.63 4.52 1ow3A1 ASP 136 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1ow3A1 ASP 136 HB3 0.02 0.10 0.01 -0.04 2.70 2.79 1ow3A1 LEU 137 H 0.02 0.35 -0.45 -0.55 8.37 7.75 1ow3A1 LEU 137 HA 0.01 0.13 0.80 -0.75 4.35 4.54 1ow3A1 LEU 137 HB2 -0.03 0.42 0.06 -0.04 1.64 2.06 1ow3A1 LEU 137 HB3 -0.07 -0.13 0.04 -0.04 1.64 1.44 1ow3A1 LEU 137 HG -0.07 -0.09 -0.00 -0.04 1.64 1.43 1ow3A1 LEU 137 HD13 -0.00 0.05 -0.17 -0.04 0.93 0.76 1ow3A1 LEU 137 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1ow3A1 TYR 138 H 0.18 0.35 -0.42 -0.55 8.29 7.86 1ow3A1 TYR 138 HA -0.03 0.00 0.28 -0.75 4.56 4.06 1ow3A1 TYR 138 HB2 0.13 -0.02 0.15 -0.04 3.06 3.27 1ow3A1 TYR 138 HB3 0.07 0.19 0.17 -0.04 2.98 3.37 1ow3A1 TYR 138 HD2 0.05 0.07 -0.15 -0.04 7.15 7.08 1ow3A1 TYR 138 HE2 0.05 -0.03 -0.16 -0.04 6.85 6.67 1ow3A1 PRO 139 HA -0.02 0.02 0.37 -0.51 4.44 4.30 1ow3A1 PRO 139 HB2 0.06 0.06 -0.05 -0.04 2.28 2.30 1ow3A1 PRO 139 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 1ow3A1 PRO 139 HG2 0.09 0.08 0.02 -0.04 2.03 2.17 1ow3A1 PRO 139 HG3 0.17 -0.01 0.02 -0.04 2.03 2.16 1ow3A1 PRO 139 HD2 0.11 0.24 -0.28 -0.04 3.68 3.71 1ow3A1 PRO 139 HD3 0.25 0.18 0.06 -0.04 3.65 4.10 1ow3A1 HIS 140 H 0.07 0.22 -0.34 -0.55 8.41 7.81 1ow3A1 HIS 140 HA -0.05 0.03 0.31 -0.75 4.63 4.16 1ow3A1 HIS 140 HB2 -0.05 -0.02 0.06 -0.04 3.26 3.21 1ow3A1 HIS 140 HB3 -0.17 0.15 0.09 -0.04 3.20 3.23 1ow3A1 HIS 140 HD2 0.02 -0.03 -0.07 -0.04 6.97 6.84 1ow3A1 HIS 140 HE1 0.31 0.00 -0.07 -0.04 7.75 7.94 1ow3A1 VAL 141 H -0.19 0.54 -0.14 -0.55 8.24 7.90 1ow3A1 VAL 141 HA -0.61 0.05 0.39 -0.75 4.13 3.20 1ow3A1 VAL 141 HB -0.29 0.03 0.04 -0.04 2.12 1.86 1ow3A1 VAL 141 HG13 -0.21 -0.01 -0.18 -0.04 0.97 0.52 1ow3A1 VAL 141 HG23 -0.75 0.04 -0.06 -0.04 0.95 0.15 1ow3A1 VAL 142 H -0.36 0.70 -0.01 -0.55 8.24 8.02 1ow3A1 VAL 142 HA -0.17 0.05 0.34 -0.75 4.13 3.60 1ow3A1 VAL 142 HB -0.21 -0.05 0.08 -0.04 2.12 1.90 1ow3A1 VAL 142 HG13 -0.75 0.02 -0.04 -0.04 0.97 0.15 1ow3A1 VAL 142 HG23 -0.33 0.05 -0.10 -0.04 0.95 0.52 1ow3A1 GLY 143 H -0.15 0.41 -0.54 -0.55 8.43 7.61 1ow3A1 GLY 143 HA2 -0.07 0.09 0.76 -0.51 4.01 4.28 1ow3A1 GLY 143 HA3 -0.08 0.05 0.29 -0.51 4.01 3.76 1ow3A1 PHE 144 H -0.02 0.45 -0.43 -0.55 8.34 7.79 1ow3A1 PHE 144 HA -0.33 0.07 0.32 -0.75 4.62 3.93 1ow3A1 PHE 144 HB2 -0.26 0.18 0.22 -0.04 3.15 3.25 1ow3A1 PHE 144 HB3 -0.10 -0.06 0.07 -0.04 3.06 2.93 1ow3A1 PHE 144 HD2 -0.31 0.03 -0.10 -0.04 7.28 6.86 1ow3A1 PHE 144 HE2 -0.24 0.01 -0.07 -0.04 7.38 7.04 1ow3A1 PHE 144 HZ -2.00 -0.04 -0.06 -0.04 7.32 5.18 1ow3A1 LEU 145 H -0.01 0.15 -0.24 -0.55 8.37 7.72 1ow3A1 LEU 145 HA -0.18 0.09 0.39 -0.75 4.35 3.90 1ow3A1 LEU 145 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.57 1ow3A1 LEU 145 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.61 1ow3A1 LEU 145 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 1ow3A1 LEU 145 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 1ow3A1 LEU 145 HD23 0.06 0.01 -0.07 -0.04 0.89 0.84 1ow3A1 ASN 146 H -0.13 0.44 -0.52 -0.55 8.53 7.78 1ow3A1 ASN 146 HA -0.09 0.09 0.64 -0.75 4.76 4.64 1ow3A1 ASN 146 HB2 -0.09 0.20 0.07 -0.04 2.88 3.02 1ow3A1 ASN 146 HB3 -0.07 -0.08 0.09 -0.04 2.79 2.69 1ow3A1 ASN 146 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 1ow3A1 ASN 146 HD22 -0.05 0.04 0.04 -0.04 7.74 7.73 1ow3A1 ILE 147 H -0.29 0.45 -0.25 -0.55 8.25 7.60 1ow3A1 ILE 147 HA -0.14 0.01 0.58 -0.75 4.18 3.86 1ow3A1 ILE 147 HB -0.54 0.13 0.06 -0.04 1.89 1.50 1ow3A1 ILE 147 HG12 -0.14 -0.06 -0.08 -0.04 1.49 1.18 1ow3A1 ILE 147 HG13 -0.26 0.12 0.00 -0.04 1.21 1.04 1ow3A1 ILE 147 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.55 1ow3A1 ILE 147 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.56 1ow3A1 ASP 148 H -0.10 0.10 0.13 -0.55 8.40 7.98 1ow3A1 ASP 148 HA -0.09 0.11 0.44 -0.75 4.63 4.34 1ow3A1 ASP 148 HB2 -0.06 0.00 0.13 -0.04 2.71 2.75 1ow3A1 ASP 148 HB3 -0.05 -0.12 0.01 -0.04 2.70 2.50 1ow3A1 GLU 149 H -0.08 0.18 0.18 -0.55 8.60 8.34 1ow3A1 GLU 149 HA -0.12 0.14 0.34 -0.75 4.29 3.90 1ow3A1 GLU 149 HB2 -0.04 0.07 0.16 -0.04 2.09 2.24 1ow3A1 GLU 149 HB3 -0.02 -0.06 0.13 -0.04 1.99 1.99 1ow3A1 GLU 149 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1ow3A1 GLU 149 HG3 0.02 0.02 0.01 -0.04 2.34 2.36 1ow3A1 SER 150 H -0.03 0.07 -0.21 -0.55 8.46 7.75 1ow3A1 SER 150 HA 0.01 0.10 0.40 -0.75 4.49 4.24 1ow3A1 SER 150 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1ow3A1 SER 150 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1ow3A1 GLN 151 H -0.05 0.57 -0.50 -0.55 8.47 7.95 1ow3A1 GLN 151 HA 0.00 0.18 0.84 -0.75 4.36 4.62 1ow3A1 GLN 151 HB2 -0.06 0.08 0.04 -0.04 2.15 2.17 1ow3A1 GLN 151 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.02 1ow3A1 GLN 151 HG2 -0.02 -0.10 -0.20 -0.04 2.40 2.04 1ow3A1 GLN 151 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.30 1ow3A1 GLN 151 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1ow3A1 GLN 151 HE22 0.00 0.10 -0.13 -0.04 7.69 7.61 1ow3A1 ARG 152 H -0.06 0.40 -0.16 -0.55 8.46 8.09 1ow3A1 ARG 152 HA -0.06 0.04 0.28 -0.75 4.34 3.85 1ow3A1 ARG 152 HB2 -0.08 0.07 0.11 -0.04 1.90 1.95 1ow3A1 ARG 152 HB3 -0.57 -0.01 -0.04 -0.04 1.80 1.14 1ow3A1 ARG 152 HG2 -0.75 0.01 -0.09 -0.04 1.67 0.80 1ow3A1 ARG 152 HG3 -0.30 0.08 -0.17 -0.04 1.67 1.24 1ow3A1 ARG 152 HD2 -0.26 -0.07 -0.01 -0.04 3.22 2.84 1ow3A1 ARG 152 HD3 -0.87 -0.03 -0.06 -0.04 3.22 2.23 1ow3A1 VAL 153 H 0.12 0.16 -0.15 -0.55 8.24 7.82 1ow3A1 VAL 153 HA 0.30 0.10 0.50 -0.75 4.13 4.27 1ow3A1 VAL 153 HB 0.06 0.04 0.07 -0.04 2.12 2.25 1ow3A1 VAL 153 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 1ow3A1 VAL 153 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 1ow3A1 PRO 154 HA 0.03 0.07 0.37 -0.51 4.44 4.40 1ow3A1 PRO 154 HB2 0.03 0.05 0.05 -0.04 2.28 2.37 1ow3A1 PRO 154 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1ow3A1 PRO 154 HG2 0.02 0.10 0.15 -0.04 2.03 2.25 1ow3A1 PRO 154 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1ow3A1 PRO 154 HD2 0.05 -0.03 -0.49 -0.04 3.68 3.16 1ow3A1 PRO 154 HD3 0.05 0.08 0.06 -0.04 3.65 3.80 1ow3A1 ALA 155 H 0.08 0.64 -0.18 -0.55 8.40 8.40 1ow3A1 ALA 155 HA 0.05 0.01 0.42 -0.75 4.34 4.07 1ow3A1 ALA 155 HB3 0.16 0.00 0.04 -0.04 1.41 1.57 1ow3A1 THR 156 H 0.21 0.48 -0.21 -0.55 8.28 8.21 1ow3A1 THR 156 HA -0.09 -0.01 0.53 -0.75 4.39 4.06 1ow3A1 THR 156 HB 0.33 0.09 0.18 -0.04 4.32 4.88 1ow3A1 THR 156 HG23 0.32 -0.02 -0.07 -0.04 1.22 1.41 1ow3A1 LEU 157 H 0.06 0.67 -0.08 -0.55 8.37 8.48 1ow3A1 LEU 157 HA -0.03 0.06 0.41 -0.75 4.35 4.04 1ow3A1 LEU 157 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1ow3A1 LEU 157 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1ow3A1 LEU 157 HG -0.00 0.03 0.02 -0.04 1.64 1.64 1ow3A1 LEU 157 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1ow3A1 LEU 157 HD23 -0.06 0.03 0.07 -0.04 0.89 0.88 1ow3A1 GLN 158 H -0.00 0.36 -0.33 -0.55 8.47 7.96 1ow3A1 GLN 158 HA -0.02 0.01 0.35 -0.75 4.36 3.95 1ow3A1 GLN 158 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1ow3A1 GLN 158 HB3 -0.02 0.13 0.16 -0.04 2.02 2.25 1ow3A1 GLN 158 HG2 -0.02 0.00 -0.20 -0.04 2.40 2.14 1ow3A1 GLN 158 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1ow3A1 GLN 158 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1ow3A1 GLN 158 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1ow3A1 VAL 159 H -0.12 0.43 -0.09 -0.55 8.24 7.92 1ow3A1 VAL 159 HA -0.06 0.04 0.48 -0.75 4.13 3.83 1ow3A1 VAL 159 HB -0.13 -0.04 0.05 -0.04 2.12 1.96 1ow3A1 VAL 159 HG13 -0.17 0.01 0.04 -0.04 0.97 0.80 1ow3A1 VAL 159 HG23 -0.47 0.03 0.07 -0.04 0.95 0.53 1ow3A1 LEU 160 H -0.03 0.64 -0.14 -0.55 8.37 8.30 1ow3A1 LEU 160 HA 0.09 -0.02 0.43 -0.75 4.35 4.10 1ow3A1 LEU 160 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 1ow3A1 LEU 160 HB3 0.20 -0.05 0.03 -0.04 1.64 1.78 1ow3A1 LEU 160 HG 0.04 0.08 0.03 -0.04 1.64 1.76 1ow3A1 LEU 160 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.47 1ow3A1 LEU 160 HD23 0.16 -0.03 -0.02 -0.04 0.89 0.96 1ow3A1 GLN 161 H -0.01 0.46 -0.31 -0.55 8.47 8.07 1ow3A1 GLN 161 HA -0.10 0.02 0.44 -0.75 4.36 3.97 1ow3A1 GLN 161 HB2 -0.06 -0.09 0.11 -0.04 2.15 2.07 1ow3A1 GLN 161 HB3 -0.03 0.18 0.16 -0.04 2.02 2.28 1ow3A1 GLN 161 HG2 -0.03 0.07 -0.46 -0.04 2.40 1.94 1ow3A1 GLN 161 HG3 -0.04 -0.12 -0.07 -0.04 2.39 2.13 1ow3A1 GLN 161 HE21 -0.02 -0.10 0.01 -0.04 6.97 6.82 1ow3A1 GLN 161 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1ow3A1 THR 162 H -0.01 0.37 -0.47 -0.55 8.28 7.63 1ow3A1 THR 162 HA -0.02 0.11 0.74 -0.75 4.39 4.47 1ow3A1 THR 162 HB -0.00 -0.12 0.12 -0.04 4.32 4.28 1ow3A1 THR 162 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 1ow3A1 LEU 163 H 0.05 0.37 -0.27 -0.55 8.37 7.97 1ow3A1 LEU 163 HA 0.04 -0.00 0.49 -0.75 4.35 4.12 1ow3A1 LEU 163 HB2 0.19 0.16 0.09 -0.04 1.64 2.04 1ow3A1 LEU 163 HB3 0.13 -0.08 -0.00 -0.04 1.64 1.65 1ow3A1 LEU 163 HG 0.09 0.06 0.08 -0.04 1.64 1.82 1ow3A1 LEU 163 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.06 1ow3A1 LEU 163 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1ow3A1 PRO 164 HA 0.02 0.10 0.55 -0.51 4.44 4.61 1ow3A1 PRO 164 HB2 0.03 -0.23 0.06 -0.04 2.28 2.10 1ow3A1 PRO 164 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1ow3A1 PRO 164 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 1ow3A1 PRO 164 HG3 0.01 0.08 0.13 -0.04 2.03 2.22 1ow3A1 PRO 164 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1ow3A1 PRO 164 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 1ow3A1 GLU 165 H 0.02 0.17 0.17 -0.55 8.60 8.41 1ow3A1 GLU 165 HA 0.05 0.16 0.37 -0.75 4.29 4.12 1ow3A1 GLU 165 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1ow3A1 GLU 165 HB3 0.02 -0.08 0.15 -0.04 1.99 2.04 1ow3A1 GLU 165 HG2 0.02 0.04 -0.00 -0.04 2.34 2.35 1ow3A1 GLU 165 HG3 0.04 -0.02 -0.23 -0.04 2.34 2.10 1ow3A1 GLU 166 H 0.04 0.06 -0.17 -0.55 8.60 7.98 1ow3A1 GLU 166 HA 0.04 0.11 0.38 -0.75 4.29 4.07 1ow3A1 GLU 166 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1ow3A1 GLU 166 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 1ow3A1 GLU 166 HG2 0.02 0.04 -0.09 -0.04 2.34 2.28 1ow3A1 GLU 166 HG3 0.02 0.10 0.00 -0.04 2.34 2.42 1ow3A1 ASN 167 H 0.06 0.09 -0.18 -0.55 8.53 7.95 1ow3A1 ASN 167 HA 0.05 0.01 0.46 -0.75 4.76 4.52 1ow3A1 ASN 167 HB2 0.07 0.09 0.11 -0.04 2.88 3.12 1ow3A1 ASN 167 HB3 0.04 0.22 0.09 -0.04 2.79 3.10 1ow3A1 ASN 167 HD21 -0.03 -0.12 0.04 -0.04 7.03 6.88 1ow3A1 ASN 167 HD22 -0.03 0.58 0.19 -0.04 7.74 8.44 1ow3A1 TYR 168 H 0.20 0.53 -0.23 -0.55 8.29 8.24 1ow3A1 TYR 168 HA 0.13 0.04 0.39 -0.75 4.56 4.37 1ow3A1 TYR 168 HB2 0.07 0.12 0.00 -0.04 3.06 3.20 1ow3A1 TYR 168 HB3 0.06 0.07 0.10 -0.04 2.98 3.17 1ow3A1 TYR 168 HD2 0.10 0.05 -0.11 -0.04 7.15 7.14 1ow3A1 TYR 168 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.81 1ow3A1 GLN 169 H 0.18 0.59 -0.07 -0.55 8.47 8.63 1ow3A1 GLN 169 HA 0.08 0.03 0.45 -0.75 4.36 4.17 1ow3A1 GLN 169 HB2 0.05 0.09 0.12 -0.04 2.15 2.37 1ow3A1 GLN 169 HB3 0.03 -0.08 0.01 -0.04 2.02 1.94 1ow3A1 GLN 169 HG2 0.17 0.22 0.09 -0.04 2.40 2.84 1ow3A1 GLN 169 HG3 0.07 -0.04 0.01 -0.04 2.39 2.39 1ow3A1 GLN 169 HE21 0.24 0.00 -0.02 -0.04 6.97 7.15 1ow3A1 GLN 169 HE22 0.21 0.03 -0.01 -0.04 7.69 7.88 1ow3A1 VAL 170 H 0.03 0.59 -0.11 -0.55 8.24 8.20 1ow3A1 VAL 170 HA 0.03 -0.01 0.51 -0.75 4.13 3.90 1ow3A1 VAL 170 HB 0.05 0.11 0.18 -0.04 2.12 2.41 1ow3A1 VAL 170 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.93 1ow3A1 VAL 170 HG23 0.01 0.00 0.06 -0.04 0.95 0.99 1ow3A1 LEU 171 H -0.03 0.68 -0.11 -0.55 8.37 8.36 1ow3A1 LEU 171 HA -0.09 -0.03 0.44 -0.75 4.35 3.92 1ow3A1 LEU 171 HB2 0.00 0.10 0.10 -0.04 1.64 1.80 1ow3A1 LEU 171 HB3 -0.11 0.12 0.12 -0.04 1.64 1.73 1ow3A1 LEU 171 HG -0.15 -0.05 -0.13 -0.04 1.64 1.27 1ow3A1 LEU 171 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1ow3A1 LEU 171 HD23 0.24 0.01 -0.06 -0.04 0.89 1.04 1ow3A1 ARG 172 H -0.34 0.61 -0.15 -0.55 8.46 8.03 1ow3A1 ARG 172 HA -1.26 0.02 0.43 -0.75 4.34 2.79 1ow3A1 ARG 172 HB2 -0.42 0.07 0.10 -0.04 1.90 1.61 1ow3A1 ARG 172 HB3 -0.17 0.08 0.18 -0.04 1.80 1.85 1ow3A1 ARG 172 HG2 -0.06 -0.01 -0.24 -0.04 1.67 1.32 1ow3A1 ARG 172 HG3 -0.22 -0.07 -0.01 -0.04 1.67 1.33 1ow3A1 ARG 172 HD2 0.09 -0.04 -0.02 -0.04 3.22 3.20 1ow3A1 ARG 172 HD3 0.16 0.04 0.00 -0.04 3.22 3.38 1ow3A1 PHE 173 H 0.02 0.59 -0.13 -0.55 8.34 8.27 1ow3A1 PHE 173 HA -0.10 -0.01 0.43 -0.75 4.62 4.19 1ow3A1 PHE 173 HB2 -0.07 0.05 0.13 -0.04 3.15 3.22 1ow3A1 PHE 173 HB3 -0.09 0.11 0.20 -0.04 3.06 3.24 1ow3A1 PHE 173 HD2 -0.06 0.02 -0.05 -0.04 7.28 7.15 1ow3A1 PHE 173 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.16 1ow3A1 PHE 173 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 1ow3A1 LEU 174 H 0.02 0.70 -0.09 -0.55 8.37 8.45 1ow3A1 LEU 174 HA -0.13 -0.02 0.40 -0.75 4.35 3.84 1ow3A1 LEU 174 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1ow3A1 LEU 174 HB3 -0.07 0.11 0.16 -0.04 1.64 1.79 1ow3A1 LEU 174 HG -0.25 -0.02 -0.33 -0.04 1.64 1.00 1ow3A1 LEU 174 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1ow3A1 LEU 174 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1ow3A1 THR 175 H -0.29 0.71 -0.09 -0.55 8.28 8.05 1ow3A1 THR 175 HA -0.26 -0.02 0.38 -0.75 4.39 3.73 1ow3A1 THR 175 HB -0.20 -0.04 -0.04 -0.04 4.32 3.99 1ow3A1 THR 175 HG23 -0.20 0.03 -0.02 -0.04 1.22 0.99 1ow3A1 ALA 176 H -0.25 0.59 -0.23 -0.55 8.40 7.96 1ow3A1 ALA 176 HA -0.14 -0.00 0.44 -0.75 4.34 3.88 1ow3A1 ALA 176 HB3 -0.13 0.03 0.09 -0.04 1.41 1.37 1ow3A1 PHE 177 H -0.14 0.50 -0.20 -0.55 8.34 7.94 1ow3A1 PHE 177 HA -0.19 0.02 0.48 -0.75 4.62 4.18 1ow3A1 PHE 177 HB2 -0.41 -0.02 0.08 -0.04 3.15 2.75 1ow3A1 PHE 177 HB3 -0.40 0.16 0.19 -0.04 3.06 2.97 1ow3A1 PHE 177 HD2 -0.16 0.05 -0.02 -0.04 7.28 7.10 1ow3A1 PHE 177 HE2 0.12 -0.01 -0.13 -0.04 7.38 7.31 1ow3A1 PHE 177 HZ 0.29 -0.04 -0.12 -0.04 7.32 7.41 1ow3A1 LEU 178 H -0.25 0.63 -0.07 -0.55 8.37 8.13 1ow3A1 LEU 178 HA -0.64 0.00 0.40 -0.75 4.35 3.36 1ow3A1 LEU 178 HB2 -0.35 0.09 0.10 -0.04 1.64 1.44 1ow3A1 LEU 178 HB3 -0.40 -0.08 -0.01 -0.04 1.64 1.11 1ow3A1 LEU 178 HG -0.44 0.22 0.01 -0.04 1.64 1.39 1ow3A1 LEU 178 HD13 -1.07 -0.01 -0.11 -0.04 0.93 -0.31 1ow3A1 LEU 178 HD23 -0.87 -0.02 -0.06 -0.04 0.89 -0.11 1ow3A1 VAL 179 H -0.22 0.58 -0.26 -0.55 8.24 7.80 1ow3A1 VAL 179 HA -0.15 -0.04 0.51 -0.75 4.13 3.70 1ow3A1 VAL 179 HB -0.13 0.15 0.16 -0.04 2.12 2.27 1ow3A1 VAL 179 HG13 -0.10 -0.03 -0.05 -0.04 0.97 0.76 1ow3A1 VAL 179 HG23 -0.13 0.01 0.09 -0.04 0.95 0.87 1ow3A1 GLN 180 H -0.19 0.39 -0.29 -0.55 8.47 7.84 1ow3A1 GLN 180 HA -0.06 -0.00 0.47 -0.75 4.36 4.02 1ow3A1 GLN 180 HB2 -0.05 0.02 0.14 -0.04 2.15 2.21 1ow3A1 GLN 180 HB3 -0.15 0.22 0.21 -0.04 2.02 2.26 1ow3A1 GLN 180 HG2 0.04 -0.00 -0.15 -0.04 2.40 2.25 1ow3A1 GLN 180 HG3 0.06 -0.05 0.05 -0.04 2.39 2.41 1ow3A1 GLN 180 HE21 0.04 -0.02 0.00 -0.04 6.97 6.96 1ow3A1 GLN 180 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 1ow3A1 ILE 181 H -0.35 0.44 -0.19 -0.55 8.25 7.60 1ow3A1 ILE 181 HA -0.06 0.04 0.45 -0.75 4.18 3.85 1ow3A1 ILE 181 HB -0.27 0.17 0.19 -0.04 1.89 1.93 1ow3A1 ILE 181 HG12 -0.89 0.16 0.01 -0.04 1.49 0.73 1ow3A1 ILE 181 HG13 -0.35 -0.05 -0.06 -0.04 1.21 0.70 1ow3A1 ILE 181 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 1ow3A1 ILE 181 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.73 1ow3A1 SER 182 H -0.13 0.50 -0.06 -0.55 8.46 8.23 1ow3A1 SER 182 HA -0.03 0.19 0.39 -0.75 4.49 4.29 1ow3A1 SER 182 HB2 -0.05 -0.23 0.15 -0.04 3.95 3.77 1ow3A1 SER 182 HB3 -0.07 0.05 0.01 -0.04 3.93 3.88 1ow3A1 ALA 183 H -0.08 0.46 -0.47 -0.55 8.40 7.76 1ow3A1 ALA 183 HA -0.12 -0.03 0.47 -0.75 4.34 3.91 1ow3A1 ALA 183 HB3 -0.18 0.05 0.12 -0.04 1.41 1.37 1ow3A1 HIS 184 H 0.04 0.57 -0.42 -0.55 8.41 8.05 1ow3A1 HIS 184 HA -0.03 0.10 0.87 -0.75 4.63 4.82 1ow3A1 HIS 184 HB2 -0.03 0.24 0.23 -0.04 3.26 3.65 1ow3A1 HIS 184 HB3 -0.02 -0.11 0.24 -0.04 3.20 3.26 1ow3A1 HIS 184 HD2 -0.02 -0.07 0.00 -0.04 6.97 6.83 1ow3A1 HIS 184 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 1ow3A1 SER 185 H -0.01 0.59 -0.38 -0.55 8.46 8.10 1ow3A1 SER 185 HA 0.03 -0.08 0.21 -0.75 4.49 3.89 1ow3A1 SER 185 HB2 0.01 -0.16 -0.30 -0.04 3.95 3.46 1ow3A1 SER 185 HB3 -0.01 0.20 -0.09 -0.04 3.93 3.99 1ow3A1 ASP 186 H -0.00 0.19 -0.29 -0.55 8.40 7.75 1ow3A1 ASP 186 HA 0.01 0.05 0.43 -0.75 4.63 4.36 1ow3A1 ASP 186 HB2 -0.01 -0.00 0.07 -0.04 2.71 2.73 1ow3A1 ASP 186 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1ow3A1 GLN 187 H 0.04 0.28 -0.25 -0.55 8.47 8.00 1ow3A1 GLN 187 HA 0.02 0.16 0.90 -0.75 4.36 4.69 1ow3A1 GLN 187 HB2 0.06 0.12 0.19 -0.04 2.15 2.48 1ow3A1 GLN 187 HB3 0.02 0.05 0.04 -0.04 2.02 2.10 1ow3A1 GLN 187 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 1ow3A1 GLN 187 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 1ow3A1 GLN 187 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1ow3A1 GLN 187 HE22 0.02 0.02 -0.07 -0.04 7.69 7.61 1ow3A1 ASN 188 H 0.05 0.54 0.11 -0.55 8.53 8.67 1ow3A1 ASN 188 HA 0.04 0.10 0.14 -0.75 4.76 4.28 1ow3A1 ASN 188 HB2 0.05 0.03 0.05 -0.04 2.88 2.97 1ow3A1 ASN 188 HB3 0.03 0.07 -0.16 -0.04 2.79 2.70 1ow3A1 ASN 188 HD21 0.06 0.43 -0.00 -0.04 7.03 7.48 1ow3A1 ASN 188 HD22 0.04 0.37 0.14 -0.04 7.74 8.25 1ow3A1 LYS 189 H 0.03 0.53 -0.25 -0.55 8.42 8.17 1ow3A1 LYS 189 HA 0.02 0.16 0.28 -0.75 4.32 4.03 1ow3A1 LYS 189 HB2 0.04 0.05 0.09 -0.04 1.87 2.01 1ow3A1 LYS 189 HB3 0.03 -0.07 0.16 -0.04 1.79 1.86 1ow3A1 LYS 189 HG2 0.03 0.06 -0.43 -0.04 1.46 1.08 1ow3A1 LYS 189 HG3 0.02 -0.06 -0.07 -0.04 1.46 1.31 1ow3A1 LYS 189 HD2 0.02 -0.10 0.00 -0.04 1.69 1.57 1ow3A1 LYS 189 HD3 0.02 0.19 -0.14 -0.04 1.68 1.71 1ow3A1 LYS 189 HE2 0.02 0.18 -0.02 -0.04 2.99 3.13 1ow3A1 LYS 189 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.85 1ow3A1 MET 190 H 0.04 0.10 -0.59 -0.55 8.47 7.47 1ow3A1 MET 190 HA 0.05 0.10 0.77 -0.75 4.52 4.69 1ow3A1 MET 190 HB2 0.07 0.01 0.01 -0.04 2.15 2.20 1ow3A1 MET 190 HB3 0.09 -0.00 -0.05 -0.04 2.03 2.02 1ow3A1 MET 190 HG2 0.09 0.10 -0.09 -0.04 2.63 2.69 1ow3A1 MET 190 HG3 0.16 0.37 -0.04 -0.04 2.56 3.01 1ow3A1 MET 190 HE3 0.15 0.03 -0.29 -0.04 2.10 1.95 1ow3A1 THR 191 H 0.02 0.23 0.08 -0.55 8.28 8.07 1ow3A1 THR 191 HA -0.01 0.19 0.53 -0.75 4.39 4.35 1ow3A1 THR 191 HB -0.01 -0.04 0.17 -0.04 4.32 4.40 1ow3A1 THR 191 HG23 0.00 0.07 0.00 -0.04 1.22 1.25 1ow3A1 ASN 192 H -0.03 0.21 0.16 -0.55 8.53 8.32 1ow3A1 ASN 192 HA -0.05 0.14 0.38 -0.75 4.76 4.48 1ow3A1 ASN 192 HB2 -0.04 -0.03 0.11 -0.04 2.88 2.89 1ow3A1 ASN 192 HB3 -0.04 0.07 0.05 -0.04 2.79 2.82 1ow3A1 ASN 192 HD21 -0.10 0.12 -0.14 -0.04 7.03 6.87 1ow3A1 ASN 192 HD22 -0.08 -0.01 -0.06 -0.04 7.74 7.55 1ow3A1 THR 193 H 0.00 0.06 -0.20 -0.55 8.28 7.59 1ow3A1 THR 193 HA 0.03 0.12 0.44 -0.75 4.39 4.22 1ow3A1 THR 193 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1ow3A1 THR 193 HG23 0.03 0.02 -0.13 -0.04 1.22 1.11 1ow3A1 ASN 194 H 0.02 0.04 -0.24 -0.55 8.53 7.81 1ow3A1 ASN 194 HA 0.05 0.07 0.41 -0.75 4.76 4.53 1ow3A1 ASN 194 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 1ow3A1 ASN 194 HB3 0.06 0.06 -0.00 -0.04 2.79 2.87 1ow3A1 ASN 194 HD21 0.03 -0.02 0.10 -0.04 7.03 7.10 1ow3A1 ASN 194 HD22 0.04 0.22 0.19 -0.04 7.74 8.15 1ow3A1 LEU 195 H 0.03 0.54 -0.22 -0.55 8.37 8.17 1ow3A1 LEU 195 HA 0.15 0.09 0.41 -0.75 4.35 4.25 1ow3A1 LEU 195 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 1ow3A1 LEU 195 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 1ow3A1 LEU 195 HG 0.03 0.01 -0.17 -0.04 1.64 1.47 1ow3A1 LEU 195 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.62 1ow3A1 LEU 195 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 1ow3A1 ALA 196 H 0.04 0.49 -0.31 -0.55 8.40 8.07 1ow3A1 ALA 196 HA 0.08 -0.02 0.35 -0.75 4.34 3.99 1ow3A1 ALA 196 HB3 0.05 0.08 0.14 -0.04 1.41 1.63 1ow3A1 VAL 197 H 0.07 0.35 -0.31 -0.55 8.24 7.80 1ow3A1 VAL 197 HA 0.06 0.01 0.40 -0.75 4.13 3.84 1ow3A1 VAL 197 HB 0.05 0.16 0.15 -0.04 2.12 2.45 1ow3A1 VAL 197 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1ow3A1 VAL 197 HG23 0.05 0.03 0.04 -0.04 0.95 1.02 1ow3A1 VAL 198 H 0.10 0.29 -0.23 -0.55 8.24 7.85 1ow3A1 VAL 198 HA 0.00 0.12 0.59 -0.75 4.13 4.08 1ow3A1 VAL 198 HB -0.06 -0.00 0.11 -0.04 2.12 2.13 1ow3A1 VAL 198 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 1ow3A1 VAL 198 HG23 0.12 0.02 -0.01 -0.04 0.95 1.04 1ow3A1 PHE 199 H 0.22 0.46 -0.10 -0.55 8.34 8.37 1ow3A1 PHE 199 HA 0.03 0.17 0.91 -0.75 4.62 4.98 1ow3A1 PHE 199 HB2 -0.04 0.13 0.03 -0.04 3.15 3.22 1ow3A1 PHE 199 HB3 -0.01 -0.06 -0.08 -0.04 3.06 2.87 1ow3A1 PHE 199 HD2 -0.08 0.06 -0.03 -0.04 7.28 7.19 1ow3A1 PHE 199 HE2 -0.50 -0.02 -0.08 -0.04 7.38 6.74 1ow3A1 PHE 199 HZ -0.82 -0.04 -0.07 -0.04 7.32 6.35 1ow3A1 GLY 200 H 0.15 0.56 -0.02 -0.55 8.43 8.57 1ow3A1 GLY 200 HA2 0.14 -0.03 0.31 -0.51 4.01 3.93 1ow3A1 GLY 200 HA3 0.12 0.10 0.28 -0.51 4.01 4.00 1ow3A1 PRO 201 HA 0.21 0.19 0.41 -0.51 4.44 4.74 1ow3A1 PRO 201 HB2 0.07 0.04 -0.10 -0.04 2.28 2.25 1ow3A1 PRO 201 HB3 0.11 -0.04 0.08 -0.04 2.02 2.12 1ow3A1 PRO 201 HG2 0.05 0.08 0.01 -0.04 2.03 2.12 1ow3A1 PRO 201 HG3 0.07 -0.03 0.05 -0.04 2.03 2.08 1ow3A1 PRO 201 HD2 0.07 0.15 -0.45 -0.04 3.68 3.41 1ow3A1 PRO 201 HD3 0.09 0.13 0.07 -0.04 3.65 3.89 1ow3A1 ASN 202 H 0.14 0.36 -0.61 -0.55 8.53 7.88 1ow3A1 ASN 202 HA 0.28 0.10 0.55 -0.75 4.76 4.93 1ow3A1 ASN 202 HB2 0.08 0.16 0.12 -0.04 2.88 3.20 1ow3A1 ASN 202 HB3 0.14 -0.11 0.05 -0.04 2.79 2.83 1ow3A1 ASN 202 HD21 -0.15 -0.08 0.04 -0.04 7.03 6.80 1ow3A1 ASN 202 HD22 -0.33 0.09 0.18 -0.04 7.74 7.63 1ow3A1 LEU 203 H 0.20 0.51 -0.15 -0.55 8.37 8.38 1ow3A1 LEU 203 HA 0.11 0.05 0.85 -0.75 4.35 4.60 1ow3A1 LEU 203 HB2 0.14 0.16 0.07 -0.04 1.64 1.97 1ow3A1 LEU 203 HB3 0.10 -0.11 0.00 -0.04 1.64 1.59 1ow3A1 LEU 203 HG 0.23 0.19 -0.15 -0.04 1.64 1.87 1ow3A1 LEU 203 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 1ow3A1 LEU 203 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.91 1ow3A1 LEU 204 H 0.17 0.47 0.01 -0.55 8.37 8.47 1ow3A1 LEU 204 HA -0.38 -0.00 0.49 -0.75 4.35 3.70 1ow3A1 LEU 204 HB2 -0.04 0.04 -0.23 -0.04 1.64 1.36 1ow3A1 LEU 204 HB3 0.03 0.01 -0.08 -0.04 1.64 1.57 1ow3A1 LEU 204 HG 0.09 0.04 -0.25 -0.04 1.64 1.47 1ow3A1 LEU 204 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1ow3A1 LEU 204 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 1ow3A1 TRP 205 H -0.49 0.24 0.11 -0.55 7.97 7.29 1ow3A1 TRP 205 HA 0.14 0.10 0.52 -0.75 4.62 4.64 1ow3A1 TRP 205 HB2 0.10 0.01 0.09 -0.04 3.23 3.40 1ow3A1 TRP 205 HB3 0.08 0.22 -0.02 -0.04 3.23 3.47 1ow3A1 TRP 205 HD1 0.19 0.02 -0.64 -0.04 7.22 6.74 1ow3A1 TRP 205 HE1 0.17 -0.00 -0.12 -0.04 10.20 10.21 1ow3A1 TRP 205 HE3 0.03 0.28 -0.31 -0.04 7.59 7.55 1ow3A1 TRP 205 HZ2 -0.02 0.15 -0.29 -0.04 7.44 7.23 1ow3A1 TRP 205 HZ3 -0.00 0.15 -0.18 -0.04 7.13 7.05 1ow3A1 TRP 205 HH2 -0.05 0.15 -0.16 -0.04 7.19 7.09 1ow3A1 ALA 206 H 0.39 0.11 0.09 -0.55 8.40 8.44 1ow3A1 ALA 206 HA 0.17 0.15 0.77 -0.75 4.34 4.68 1ow3A1 ALA 206 HB3 0.22 0.00 0.03 -0.04 1.41 1.62 1ow3A1 LYS 207 H -0.01 0.14 0.11 -0.55 8.42 8.11 1ow3A1 LYS 207 HA 0.26 0.19 0.47 -0.75 4.32 4.49 1ow3A1 LYS 207 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 1ow3A1 LYS 207 HB3 0.02 0.04 0.07 -0.04 1.79 1.89 1ow3A1 LYS 207 HG2 0.11 0.11 0.04 -0.04 1.46 1.67 1ow3A1 LYS 207 HG3 -0.33 -0.05 0.10 -0.04 1.46 1.14 1ow3A1 LYS 207 HD2 -0.22 -0.03 0.05 -0.04 1.69 1.44 1ow3A1 LYS 207 HD3 -0.07 0.02 0.04 -0.04 1.68 1.64 1ow3A1 LYS 207 HE2 -0.31 0.06 0.04 -0.04 2.99 2.74 1ow3A1 LYS 207 HE3 -0.70 -0.03 0.04 -0.04 2.99 2.27 1ow3A1 ASP 208 H 0.05 0.03 -0.16 -0.55 8.40 7.77 1ow3A1 ASP 208 HA 0.03 0.19 0.72 -0.75 4.63 4.81 1ow3A1 ASP 208 HB2 0.01 0.09 0.07 -0.04 2.71 2.83 1ow3A1 ASP 208 HB3 0.04 -0.07 0.16 -0.04 2.70 2.78 1ow3A1 ALA 209 H 0.03 0.27 0.15 -0.55 8.40 8.30 1ow3A1 ALA 209 HA 0.07 0.13 0.26 -0.75 4.34 4.04 1ow3A1 ALA 209 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1ow3A1 ALA 210 H 0.03 0.08 -0.23 -0.55 8.40 7.74 1ow3A1 ALA 210 HA 0.03 0.12 0.44 -0.75 4.34 4.18 1ow3A1 ALA 210 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 1ow3A1 ILE 211 H 0.06 0.19 -0.24 -0.55 8.25 7.71 1ow3A1 ILE 211 HA 0.07 0.09 0.44 -0.75 4.18 4.02 1ow3A1 ILE 211 HB 0.10 0.06 0.12 -0.04 1.89 2.14 1ow3A1 ILE 211 HG12 0.04 -0.08 0.04 -0.04 1.49 1.45 1ow3A1 ILE 211 HG13 0.05 0.02 0.03 -0.04 1.21 1.27 1ow3A1 ILE 211 HG23 0.16 0.01 -0.08 -0.04 0.93 0.99 1ow3A1 ILE 211 HD13 0.04 0.01 -0.07 -0.04 0.88 0.83 1ow3A1 THR 212 H 0.12 0.39 -0.10 -0.55 8.28 8.13 1ow3A1 THR 212 HA 0.17 0.02 0.35 -0.75 4.39 4.17 1ow3A1 THR 212 HB 0.11 0.14 0.14 -0.04 4.32 4.68 1ow3A1 THR 212 HG23 0.18 0.03 -0.01 -0.04 1.22 1.38 1ow3A1 LEU 213 H 0.07 0.48 -0.27 -0.55 8.37 8.11 1ow3A1 LEU 213 HA 0.05 0.03 0.39 -0.75 4.35 4.07 1ow3A1 LEU 213 HB2 0.04 0.01 0.12 -0.04 1.64 1.77 1ow3A1 LEU 213 HB3 0.04 0.10 0.17 -0.04 1.64 1.92 1ow3A1 LEU 213 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 1ow3A1 LEU 213 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1ow3A1 LEU 213 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1ow3A1 LYS 214 H 0.05 0.41 -0.11 -0.55 8.42 8.22 1ow3A1 LYS 214 HA 0.03 0.01 0.46 -0.75 4.32 4.07 1ow3A1 LYS 214 HB2 0.05 0.08 0.17 -0.04 1.87 2.13 1ow3A1 LYS 214 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 1ow3A1 LYS 214 HG2 0.03 0.17 0.13 -0.04 1.46 1.75 1ow3A1 LYS 214 HG3 0.03 -0.07 0.03 -0.04 1.46 1.41 1ow3A1 LYS 214 HD2 0.02 -0.01 0.06 -0.04 1.69 1.73 1ow3A1 LYS 214 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1ow3A1 LYS 214 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1ow3A1 LYS 214 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1ow3A1 ALA 215 H 0.06 0.42 -0.45 -0.55 8.40 7.88 1ow3A1 ALA 215 HA 0.01 0.13 0.77 -0.75 4.34 4.51 1ow3A1 ALA 215 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1ow3A1 ILE 216 H 0.05 0.46 -0.28 -0.55 8.25 7.93 1ow3A1 ILE 216 HA 0.07 0.04 0.31 -0.75 4.18 3.84 1ow3A1 ILE 216 HB 0.06 0.09 0.17 -0.04 1.89 2.17 1ow3A1 ILE 216 HG12 0.05 -0.00 0.02 -0.04 1.49 1.52 1ow3A1 ILE 216 HG13 0.06 -0.07 0.00 -0.04 1.21 1.16 1ow3A1 ILE 216 HG23 0.04 0.03 0.03 -0.04 0.93 0.99 1ow3A1 ILE 216 HD13 0.08 0.00 0.02 -0.04 0.88 0.94 1ow3A1 ASN 217 H 0.04 0.19 -0.15 -0.55 8.53 8.06 1ow3A1 ASN 217 HA 0.05 0.03 0.45 -0.75 4.76 4.54 1ow3A1 ASN 217 HB2 0.03 0.00 0.10 -0.04 2.88 2.98 1ow3A1 ASN 217 HB3 0.03 0.08 0.09 -0.04 2.79 2.96 1ow3A1 ASN 217 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.97 1ow3A1 ASN 217 HD22 0.03 0.04 -0.03 -0.04 7.74 7.73 1ow3A1 PRO 218 HA 0.10 -0.02 0.46 -0.51 4.44 4.47 1ow3A1 PRO 218 HB2 -0.02 0.10 0.05 -0.04 2.28 2.38 1ow3A1 PRO 218 HB3 0.03 -0.09 0.09 -0.04 2.02 2.00 1ow3A1 PRO 218 HG2 -0.01 0.10 0.17 -0.04 2.03 2.25 1ow3A1 PRO 218 HG3 0.01 -0.03 0.10 -0.04 2.03 2.07 1ow3A1 PRO 218 HD2 0.03 0.08 -0.37 -0.04 3.68 3.38 1ow3A1 PRO 218 HD3 0.03 0.05 0.10 -0.04 3.65 3.79 1ow3A1 ILE 219 H 0.04 0.60 -0.24 -0.55 8.25 8.10 1ow3A1 ILE 219 HA 0.05 0.01 0.34 -0.75 4.18 3.84 1ow3A1 ILE 219 HB 0.07 0.07 0.09 -0.04 1.89 2.09 1ow3A1 ILE 219 HG12 0.00 -0.08 -0.13 -0.04 1.49 1.24 1ow3A1 ILE 219 HG13 -0.01 0.10 -0.06 -0.04 1.21 1.20 1ow3A1 ILE 219 HG23 0.11 -0.01 -0.25 -0.04 0.93 0.74 1ow3A1 ILE 219 HD13 0.11 0.03 -0.19 -0.04 0.88 0.78 1ow3A1 ASN 220 H 0.08 0.72 -0.00 -0.55 8.53 8.78 1ow3A1 ASN 220 HA 0.09 0.04 0.50 -0.75 4.76 4.64 1ow3A1 ASN 220 HB2 0.07 0.08 0.15 -0.04 2.88 3.14 1ow3A1 ASN 220 HB3 0.07 -0.10 -0.06 -0.04 2.79 2.66 1ow3A1 ASN 220 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 1ow3A1 ASN 220 HD22 0.06 -0.08 -0.01 -0.04 7.74 7.67 1ow3A1 THR 221 H 0.10 0.66 -0.15 -0.55 8.28 8.34 1ow3A1 THR 221 HA 0.11 -0.03 0.45 -0.75 4.39 4.17 1ow3A1 THR 221 HB 0.18 0.10 0.14 -0.04 4.32 4.70 1ow3A1 THR 221 HG23 0.21 -0.02 -0.09 -0.04 1.22 1.28 1ow3A1 PHE 222 H 0.16 0.65 -0.16 -0.55 8.34 8.44 1ow3A1 PHE 222 HA -0.49 -0.00 0.46 -0.75 4.62 3.83 1ow3A1 PHE 222 HB2 -0.46 0.08 0.14 -0.04 3.15 2.87 1ow3A1 PHE 222 HB3 -0.16 0.14 0.14 -0.04 3.06 3.14 1ow3A1 PHE 222 HD2 -1.17 0.02 -0.08 -0.04 7.28 6.01 1ow3A1 PHE 222 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 1ow3A1 PHE 222 HZ 0.04 0.03 -0.05 -0.04 7.32 7.29 1ow3A1 THR 223 H 0.09 0.48 -0.20 -0.55 8.28 8.10 1ow3A1 THR 223 HA -0.11 0.03 0.46 -0.75 4.39 4.02 1ow3A1 THR 223 HB 0.07 0.12 0.22 -0.04 4.32 4.69 1ow3A1 THR 223 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 1ow3A1 LYS 224 H 0.04 0.61 -0.10 -0.55 8.42 8.41 1ow3A1 LYS 224 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1ow3A1 LYS 224 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 1ow3A1 LYS 224 HB3 0.09 0.16 0.13 -0.04 1.79 2.14 1ow3A1 LYS 224 HG2 0.06 -0.02 -0.19 -0.04 1.46 1.27 1ow3A1 LYS 224 HG3 0.02 -0.13 -0.15 -0.04 1.46 1.16 1ow3A1 LYS 224 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1ow3A1 LYS 224 HD3 0.08 0.07 -0.03 -0.04 1.68 1.76 1ow3A1 LYS 224 HE2 0.02 -0.13 -0.05 -0.04 2.99 2.79 1ow3A1 LYS 224 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1ow3A1 PHE 225 H 0.10 0.46 -0.40 -0.55 8.34 7.95 1ow3A1 PHE 225 HA 0.12 -0.06 0.40 -0.75 4.62 4.33 1ow3A1 PHE 225 HB2 0.10 0.05 0.09 -0.04 3.15 3.34 1ow3A1 PHE 225 HB3 -0.42 0.25 0.16 -0.04 3.06 3.01 1ow3A1 PHE 225 HD2 -0.12 0.03 -0.10 -0.04 7.28 7.05 1ow3A1 PHE 225 HE2 -0.15 0.01 -0.10 -0.04 7.38 7.09 1ow3A1 PHE 225 HZ -0.11 -0.09 -0.42 -0.04 7.32 6.66 1ow3A1 LEU 226 H -0.24 0.56 -0.10 -0.55 8.37 8.04 1ow3A1 LEU 226 HA -0.19 0.02 0.33 -0.75 4.35 3.76 1ow3A1 LEU 226 HB2 -0.16 0.15 0.12 -0.04 1.64 1.71 1ow3A1 LEU 226 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.47 1ow3A1 LEU 226 HG -0.82 0.19 0.04 -0.04 1.64 1.01 1ow3A1 LEU 226 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1ow3A1 LEU 226 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 1ow3A1 LEU 227 H -0.11 0.39 -0.38 -0.55 8.37 7.72 1ow3A1 LEU 227 HA -0.12 0.08 0.47 -0.75 4.35 4.02 1ow3A1 LEU 227 HB2 -0.09 0.05 0.13 -0.04 1.64 1.69 1ow3A1 LEU 227 HB3 -0.13 -0.07 0.00 -0.04 1.64 1.41 1ow3A1 LEU 227 HG -0.12 0.26 0.02 -0.04 1.64 1.76 1ow3A1 LEU 227 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.66 1ow3A1 LEU 227 HD23 -0.20 -0.01 -0.10 -0.04 0.89 0.53 1ow3A1 ASP 228 H -0.11 0.67 0.07 -0.55 8.40 8.48 1ow3A1 ASP 228 HA -0.18 -0.02 0.37 -0.75 4.63 4.04 1ow3A1 ASP 228 HB2 -0.11 0.08 0.14 -0.04 2.71 2.78 1ow3A1 ASP 228 HB3 -0.39 -0.05 0.01 -0.04 2.70 2.23 1ow3A1 HIS 229 H -0.21 0.56 -0.40 -0.55 8.41 7.81 1ow3A1 HIS 229 HA -0.17 0.12 0.80 -0.75 4.63 4.63 1ow3A1 HIS 229 HB2 -0.79 0.23 0.03 -0.04 3.26 2.69 1ow3A1 HIS 229 HB3 -0.33 -0.11 0.14 -0.04 3.20 2.85 1ow3A1 HIS 229 HD2 -0.68 0.13 0.02 -0.04 6.97 6.39 1ow3A1 HIS 229 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 1ow3A1 GLN 230 H -0.10 0.43 -0.38 -0.55 8.47 7.87 1ow3A1 GLN 230 HA 0.13 0.12 0.31 -0.75 4.36 4.16 1ow3A1 GLN 230 HB2 -0.07 0.20 0.21 -0.04 2.15 2.44 1ow3A1 GLN 230 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 1ow3A1 GLN 230 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1ow3A1 GLN 230 HG3 -0.12 0.04 -0.27 -0.04 2.39 2.00 1ow3A1 GLN 230 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.77 1ow3A1 GLN 230 HE22 -0.37 0.03 -0.03 -0.04 7.69 7.28 1ow3A1 GLY 231 H -0.03 0.15 -0.19 -0.55 8.43 7.81 1ow3A1 GLY 231 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1ow3A1 GLY 231 HA3 -0.00 0.03 0.25 -0.51 4.01 3.77 1ow3A1 GLU 232 H -0.00 0.20 -0.30 -0.55 8.60 7.96 1ow3A1 GLU 232 HA 0.00 0.10 0.61 -0.75 4.29 4.25 1ow3A1 GLU 232 HB2 0.00 0.12 0.09 -0.04 2.09 2.27 1ow3A1 GLU 232 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.90 1ow3A1 GLU 232 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 1ow3A1 GLU 232 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.22 1ow3A1 LEU 233 H -0.05 0.39 -0.10 -0.55 8.37 8.06 1ow3A1 LEU 233 HA -0.18 0.07 0.47 -0.75 4.35 3.95 1ow3A1 LEU 233 HB2 -0.23 0.06 -0.00 -0.04 1.64 1.43 1ow3A1 LEU 233 HB3 -0.64 -0.04 -0.03 -0.04 1.64 0.89 1ow3A1 LEU 233 HG -0.15 0.01 -0.03 -0.04 1.64 1.42 1ow3A1 LEU 233 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.44 1ow3A1 LEU 233 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1ow3A1 PHE 234 H 0.07 0.34 -0.23 -0.55 8.34 7.97 1ow3A1 PHE 234 HA 0.07 0.21 0.67 -0.75 4.62 4.82 1ow3A1 PHE 234 HB2 -0.06 0.07 0.04 -0.04 3.15 3.16 1ow3A1 PHE 234 HB3 -0.06 -0.06 0.03 -0.04 3.06 2.94 1ow3A1 PHE 234 HD2 -0.33 0.06 -0.02 -0.04 7.28 6.95 1ow3A1 PHE 234 HE2 -0.33 -0.00 -0.08 -0.04 7.38 6.93 1ow3A1 PHE 234 HZ -0.11 -0.04 -0.12 -0.04 7.32 7.01