============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 60.829 -28.184 -13.063 -99.200 -91.000 HIS 5 0.900 51.593 -26.130 -5.321 -99.200 -91.000 HIS 13 0.900 49.871 -32.143 15.454 -99.200 -91.000 TRP 54 1.040 46.325 -24.293 15.795 -99.200 -91.000 TRP6 54 1.020 48.532 -25.127 15.548 -99.200 -91.000 TYR 63 0.840 40.277 -19.802 21.039 -99.200 -91.000 PHE 64 1.000 43.764 -26.828 18.667 -99.200 -91.000 TYR 65 0.840 35.910 -22.587 16.265 -99.200 -91.000 PHE 67 1.000 33.155 -25.243 11.534 -99.200 -91.000 HIS 70 0.900 28.337 -40.066 8.604 -99.200 -91.000 TYR 72 0.840 33.012 -35.146 17.594 -99.200 -91.000 TYR 75 0.840 38.468 -42.197 15.900 -99.200 -91.000 TYR 98 0.840 33.556 -24.155 7.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xw4X1 HIS 30 HA -0.01 -0.12 0.25 -0.75 4.63 4.00 1xw4X1 HIS 30 HB2 -0.01 0.01 0.09 -0.04 3.26 3.32 1xw4X1 HIS 30 HB3 -0.01 0.01 -0.01 -0.04 3.20 3.15 1xw4X1 HIS 30 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 1xw4X1 HIS 30 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1xw4X1 MET 31 H 0.07 0.06 0.10 -0.55 8.47 8.16 1xw4X1 MET 31 HA 0.03 0.17 0.54 -0.75 4.52 4.50 1xw4X1 MET 31 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1xw4X1 MET 31 HB3 0.02 -0.01 0.09 -0.04 2.03 2.09 1xw4X1 MET 31 HG2 0.01 -0.01 0.04 -0.04 2.63 2.62 1xw4X1 MET 31 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 1xw4X1 MET 31 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1xw4X1 SER 32 H 0.06 0.12 -0.15 -0.55 8.46 7.93 1xw4X1 SER 32 HA 0.03 0.19 0.75 -0.75 4.49 4.71 1xw4X1 SER 32 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.87 1xw4X1 SER 32 HB3 0.03 0.12 0.02 -0.04 3.93 4.07 1xw4X1 ILE 33 H 0.03 0.18 0.18 -0.55 8.25 8.10 1xw4X1 ILE 33 HA 0.01 0.17 0.75 -0.75 4.18 4.36 1xw4X1 ILE 33 HB 0.04 0.04 0.11 -0.04 1.89 2.03 1xw4X1 ILE 33 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 1xw4X1 ILE 33 HG13 0.03 -0.07 0.03 -0.04 1.21 1.16 1xw4X1 ILE 33 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1xw4X1 ILE 33 HD13 0.03 0.00 -0.37 -0.04 0.88 0.50 1xw4X1 HIS 34 H 0.12 0.21 0.16 -0.55 8.41 8.36 1xw4X1 HIS 34 HA -0.00 0.15 0.89 -0.75 4.63 4.91 1xw4X1 HIS 34 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.28 1xw4X1 HIS 34 HB3 -0.00 0.02 -0.04 -0.04 3.20 3.14 1xw4X1 HIS 34 HD2 -0.00 0.05 0.06 -0.04 6.97 7.03 1xw4X1 HIS 34 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1xw4X1 SER 35 H -0.05 0.23 0.18 -0.55 8.46 8.28 1xw4X1 SER 35 HA -0.02 0.22 0.75 -0.75 4.49 4.70 1xw4X1 SER 35 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1xw4X1 SER 35 HB3 0.01 0.02 -0.17 -0.04 3.93 3.75 1xw4X1 GLY 36 H -0.03 0.30 0.15 -0.55 8.43 8.31 1xw4X1 GLY 36 HA2 -0.05 0.09 0.50 -0.51 4.01 4.04 1xw4X1 GLY 36 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 1xw4X1 ARG 37 H -0.02 0.10 0.14 -0.55 8.46 8.14 1xw4X1 ARG 37 HA -0.02 0.03 0.50 -0.75 4.34 4.10 1xw4X1 ARG 37 HB2 -0.00 0.18 0.17 -0.04 1.90 2.21 1xw4X1 ARG 37 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.84 1xw4X1 ARG 37 HG2 0.01 -0.12 0.10 -0.04 1.67 1.62 1xw4X1 ARG 37 HG3 0.03 0.02 -0.18 -0.04 1.67 1.51 1xw4X1 ARG 37 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.15 1xw4X1 ARG 37 HD3 0.03 0.25 0.01 -0.04 3.22 3.48 1xw4X1 ILE 38 H -0.01 0.09 0.23 -0.55 8.25 8.01 1xw4X1 ILE 38 HA 0.03 0.11 0.67 -0.75 4.18 4.25 1xw4X1 ILE 38 HB 0.00 -0.05 0.19 -0.04 1.89 1.98 1xw4X1 ILE 38 HG12 0.02 0.04 0.05 -0.04 1.49 1.56 1xw4X1 ILE 38 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1xw4X1 ILE 38 HG23 0.10 0.01 -0.14 -0.04 0.93 0.86 1xw4X1 ILE 38 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.86 1xw4X1 ALA 39 H 0.07 0.28 0.23 -0.55 8.40 8.43 1xw4X1 ALA 39 HA 0.16 0.41 0.82 -0.75 4.34 4.98 1xw4X1 ALA 39 HB3 0.08 -0.01 -0.06 -0.04 1.41 1.37 1xw4X1 ALA 40 H 0.20 0.52 0.22 -0.55 8.40 8.80 1xw4X1 ALA 40 HA 0.05 0.12 0.77 -0.75 4.34 4.53 1xw4X1 ALA 40 HB3 0.15 0.03 -0.02 -0.04 1.41 1.53 1xw4X1 VAL 41 H -0.04 0.14 0.15 -0.55 8.24 7.94 1xw4X1 VAL 41 HA 0.02 0.24 0.85 -0.75 4.13 4.49 1xw4X1 VAL 41 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 1xw4X1 VAL 41 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1xw4X1 VAL 41 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1xw4X1 HIS 42 H 0.04 0.77 0.46 -0.55 8.41 9.14 1xw4X1 HIS 42 HA -0.06 0.11 0.71 -0.75 4.63 4.64 1xw4X1 HIS 42 HB2 -0.15 0.01 -0.04 -0.04 3.26 3.05 1xw4X1 HIS 42 HB3 -0.15 0.04 -0.11 -0.04 3.20 2.93 1xw4X1 HIS 42 HD2 -0.08 -0.02 -0.00 -0.04 6.97 6.83 1xw4X1 HIS 42 HE1 0.08 -0.04 -0.10 -0.04 7.75 7.64 1xw4X1 ASN 43 H 0.00 0.16 0.07 -0.55 8.53 8.21 1xw4X1 ASN 43 HA -0.07 0.18 0.74 -0.75 4.76 4.86 1xw4X1 ASN 43 HB2 -0.04 -0.02 0.14 -0.04 2.88 2.93 1xw4X1 ASN 43 HB3 -0.05 -0.00 -0.08 -0.04 2.79 2.62 1xw4X1 ASN 43 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 1xw4X1 ASN 43 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 1xw4X1 VAL 44 H -0.13 0.57 0.19 -0.55 8.24 8.33 1xw4X1 VAL 44 HA -0.23 0.16 0.68 -0.75 4.13 3.99 1xw4X1 VAL 44 HB -0.32 -0.04 -0.11 -0.04 2.12 1.61 1xw4X1 VAL 44 HG13 -0.15 0.01 -0.06 -0.04 0.97 0.72 1xw4X1 VAL 44 HG23 -0.39 0.03 -0.20 -0.04 0.95 0.35 1xw4X1 PRO 45 HA -0.10 0.23 0.55 -0.51 4.44 4.61 1xw4X1 PRO 45 HB2 -0.11 -0.16 0.07 -0.04 2.28 2.04 1xw4X1 PRO 45 HB3 -0.09 0.08 0.10 -0.04 2.02 2.07 1xw4X1 PRO 45 HG2 -0.15 0.03 0.08 -0.04 2.03 1.94 1xw4X1 PRO 45 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 1xw4X1 PRO 45 HD2 -0.29 0.07 0.16 -0.04 3.68 3.57 1xw4X1 PRO 45 HD3 -0.22 0.19 0.23 -0.04 3.65 3.81 1xw4X1 LEU 46 H -0.10 0.49 0.27 -0.55 8.37 8.48 1xw4X1 LEU 46 HA -0.06 0.03 0.35 -0.75 4.35 3.91 1xw4X1 LEU 46 HB2 -0.10 0.10 0.01 -0.04 1.64 1.61 1xw4X1 LEU 46 HB3 -0.14 -0.01 -0.07 -0.04 1.64 1.38 1xw4X1 LEU 46 HG -0.16 -0.05 -0.26 -0.04 1.64 1.13 1xw4X1 LEU 46 HD13 -0.14 0.06 -0.26 -0.04 0.93 0.54 1xw4X1 LEU 46 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.35 1xw4X1 SER 47 H -0.06 0.10 -0.30 -0.55 8.46 7.65 1xw4X1 SER 47 HA -0.01 0.09 0.25 -0.75 4.49 4.06 1xw4X1 SER 47 HB2 -0.03 -0.00 0.03 -0.04 3.95 3.91 1xw4X1 SER 47 HB3 -0.03 0.01 0.06 -0.04 3.93 3.92 1xw4X1 VAL 48 H -0.08 0.37 -0.34 -0.55 8.24 7.63 1xw4X1 VAL 48 HA -0.03 0.07 0.47 -0.75 4.13 3.88 1xw4X1 VAL 48 HB -0.13 -0.07 0.06 -0.04 2.12 1.93 1xw4X1 VAL 48 HG13 -0.34 0.05 -0.17 -0.04 0.97 0.48 1xw4X1 VAL 48 HG23 0.01 -0.03 0.05 -0.04 0.95 0.94 1xw4X1 LEU 49 H -0.02 0.43 -0.35 -0.55 8.37 7.88 1xw4X1 LEU 49 HA -0.03 0.09 0.47 -0.75 4.35 4.13 1xw4X1 LEU 49 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 1xw4X1 LEU 49 HB3 -0.04 -0.03 -0.12 -0.04 1.64 1.41 1xw4X1 LEU 49 HG -0.05 0.07 -0.12 -0.04 1.64 1.51 1xw4X1 LEU 49 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1xw4X1 LEU 49 HD23 -0.05 -0.02 -0.26 -0.04 0.89 0.52 1xw4X1 ILE 50 H -0.19 0.69 0.44 -0.55 8.25 8.64 1xw4X1 ILE 50 HA -0.17 0.09 0.76 -0.75 4.18 4.12 1xw4X1 ILE 50 HB -0.86 -0.08 0.13 -0.04 1.89 1.05 1xw4X1 ILE 50 HG12 -0.18 -0.01 0.01 -0.04 1.49 1.27 1xw4X1 ILE 50 HG13 -0.19 0.17 0.05 -0.04 1.21 1.19 1xw4X1 ILE 50 HG23 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1xw4X1 ILE 50 HD13 -0.45 -0.04 -0.04 -0.04 0.88 0.31 1xw4X1 ARG 51 H -0.15 0.18 -0.00 -0.55 8.46 7.94 1xw4X1 ARG 51 HA -0.33 0.36 0.95 -0.75 4.34 4.58 1xw4X1 ARG 51 HB2 -0.20 -0.03 0.14 -0.04 1.90 1.77 1xw4X1 ARG 51 HB3 -0.30 0.04 0.07 -0.04 1.80 1.57 1xw4X1 ARG 51 HG2 -0.28 -0.00 -0.52 -0.04 1.67 0.82 1xw4X1 ARG 51 HG3 -0.56 -0.02 -0.10 -0.04 1.67 0.95 1xw4X1 ARG 51 HD2 -0.43 0.21 -0.06 -0.04 3.22 2.91 1xw4X1 ARG 51 HD3 -0.76 -0.05 -0.14 -0.04 3.22 2.24 1xw4X1 PRO 52 HA 0.02 0.08 0.45 -0.51 4.44 4.47 1xw4X1 PRO 52 HB2 0.24 0.04 -0.07 -0.04 2.28 2.44 1xw4X1 PRO 52 HB3 0.15 0.01 0.05 -0.04 2.02 2.18 1xw4X1 PRO 52 HG2 0.31 0.01 -0.03 -0.04 2.03 2.27 1xw4X1 PRO 52 HG3 0.25 -0.01 -0.06 -0.04 2.03 2.16 1xw4X1 PRO 52 HD2 -0.50 0.14 0.15 -0.04 3.68 3.43 1xw4X1 PRO 52 HD3 -0.30 0.24 -0.22 -0.04 3.65 3.33 1xw4X1 LEU 53 H 0.01 0.13 -0.20 -0.55 8.37 7.76 1xw4X1 LEU 53 HA 0.07 0.20 0.83 -0.75 4.35 4.69 1xw4X1 LEU 53 HB2 0.16 -0.04 0.06 -0.04 1.64 1.77 1xw4X1 LEU 53 HB3 0.11 0.04 0.07 -0.04 1.64 1.82 1xw4X1 LEU 53 HG 0.41 -0.08 -0.09 -0.04 1.64 1.83 1xw4X1 LEU 53 HD13 0.24 -0.01 0.01 -0.04 0.93 1.13 1xw4X1 LEU 53 HD23 0.14 0.05 -0.14 -0.04 0.89 0.89 1xw4X1 PRO 54 HA -0.01 0.07 0.50 -0.51 4.44 4.50 1xw4X1 PRO 54 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1xw4X1 PRO 54 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1xw4X1 PRO 54 HG2 0.03 -0.00 0.05 -0.04 2.03 2.06 1xw4X1 PRO 54 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1xw4X1 PRO 54 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1xw4X1 PRO 54 HD3 0.03 0.20 0.21 -0.04 3.65 4.04 1xw4X1 SER 55 H -0.01 0.12 0.15 -0.55 8.46 8.16 1xw4X1 SER 55 HA -0.02 0.17 0.86 -0.75 4.49 4.75 1xw4X1 SER 55 HB2 -0.03 -0.03 0.00 -0.04 3.95 3.85 1xw4X1 SER 55 HB3 -0.07 0.00 -0.15 -0.04 3.93 3.67 1xw4X1 VAL 56 H -0.01 0.22 0.08 -0.55 8.24 7.97 1xw4X1 VAL 56 HA 0.00 0.12 0.77 -0.75 4.13 4.27 1xw4X1 VAL 56 HB 0.04 -0.01 0.18 -0.04 2.12 2.28 1xw4X1 VAL 56 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1xw4X1 VAL 56 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 1xw4X1 LEU 57 H -0.01 0.27 0.07 -0.55 8.37 8.15 1xw4X1 LEU 57 HA -0.26 0.18 0.99 -0.75 4.35 4.51 1xw4X1 LEU 57 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.58 1xw4X1 LEU 57 HB3 -0.06 -0.02 -0.18 -0.04 1.64 1.34 1xw4X1 LEU 57 HG -0.11 -0.07 -0.46 -0.04 1.64 0.96 1xw4X1 LEU 57 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1xw4X1 LEU 57 HD23 -0.42 0.04 -0.08 -0.04 0.89 0.39 1xw4X1 ASP 58 H 0.80 0.21 0.12 -0.55 8.40 8.98 1xw4X1 ASP 58 HA 0.10 0.25 0.83 -0.75 4.63 5.06 1xw4X1 ASP 58 HB2 0.10 0.11 0.09 -0.04 2.71 2.98 1xw4X1 ASP 58 HB3 0.10 -0.00 0.21 -0.04 2.70 2.97 1xw4X1 PRO 59 HA 0.06 0.08 0.22 -0.51 4.44 4.29 1xw4X1 PRO 59 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 1xw4X1 PRO 59 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 1xw4X1 PRO 59 HG2 0.03 0.07 0.10 -0.04 2.03 2.18 1xw4X1 PRO 59 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 1xw4X1 PRO 59 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 1xw4X1 PRO 59 HD3 0.05 0.35 0.33 -0.04 3.65 4.34 1xw4X1 ALA 60 H 0.04 0.12 -0.25 -0.55 8.40 7.76 1xw4X1 ALA 60 HA 0.02 0.13 0.50 -0.75 4.34 4.25 1xw4X1 ALA 60 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1xw4X1 LYS 61 H 0.04 0.17 -0.19 -0.55 8.42 7.89 1xw4X1 LYS 61 HA -0.02 0.10 0.54 -0.75 4.32 4.18 1xw4X1 LYS 61 HB2 -0.12 -0.02 0.10 -0.04 1.87 1.80 1xw4X1 LYS 61 HB3 -0.14 0.05 0.15 -0.04 1.79 1.82 1xw4X1 LYS 61 HG2 -0.44 0.02 -0.13 -0.04 1.46 0.86 1xw4X1 LYS 61 HG3 -0.11 -0.02 0.07 -0.04 1.46 1.35 1xw4X1 LYS 61 HD2 -0.17 0.04 0.01 -0.04 1.69 1.52 1xw4X1 LYS 61 HD3 -0.18 -0.01 0.03 -0.04 1.68 1.47 1xw4X1 LYS 61 HE2 -0.50 -0.03 0.04 -0.04 2.99 2.45 1xw4X1 LYS 61 HE3 -1.46 0.00 0.02 -0.04 2.99 1.51 1xw4X1 VAL 62 H 0.17 0.44 -0.09 -0.55 8.24 8.21 1xw4X1 VAL 62 HA 0.15 0.08 0.47 -0.75 4.13 4.07 1xw4X1 VAL 62 HB 0.08 0.12 0.10 -0.04 2.12 2.37 1xw4X1 VAL 62 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1xw4X1 VAL 62 HG23 0.13 0.02 -0.03 -0.04 0.95 1.03 1xw4X1 GLN 63 H 0.04 0.40 -0.22 -0.55 8.47 8.14 1xw4X1 GLN 63 HA 0.00 0.05 0.29 -0.75 4.36 3.95 1xw4X1 GLN 63 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 1xw4X1 GLN 63 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1xw4X1 GLN 63 HG2 0.00 -0.01 0.00 -0.04 2.40 2.36 1xw4X1 GLN 63 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.26 1xw4X1 GLN 63 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 1xw4X1 GLN 63 HE22 0.00 0.00 0.00 -0.04 7.69 7.65 1xw4X1 SER 64 H 0.01 0.46 -0.20 -0.55 8.46 8.18 1xw4X1 SER 64 HA -0.01 0.01 0.48 -0.75 4.49 4.22 1xw4X1 SER 64 HB2 -0.00 0.08 0.17 -0.04 3.95 4.15 1xw4X1 SER 64 HB3 -0.01 0.09 0.19 -0.04 3.93 4.16 1xw4X1 LEU 65 H 0.02 0.52 -0.13 -0.55 8.37 8.23 1xw4X1 LEU 65 HA 0.00 0.02 0.52 -0.75 4.35 4.13 1xw4X1 LEU 65 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 1xw4X1 LEU 65 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.55 1xw4X1 LEU 65 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1xw4X1 LEU 65 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.78 1xw4X1 LEU 65 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1xw4X1 VAL 66 H -0.01 0.47 -0.14 -0.55 8.24 8.01 1xw4X1 VAL 66 HA -0.10 0.04 0.45 -0.75 4.13 3.76 1xw4X1 VAL 66 HB -0.03 0.09 0.15 -0.04 2.12 2.29 1xw4X1 VAL 66 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.76 1xw4X1 VAL 66 HG23 -0.04 0.07 0.03 -0.04 0.95 0.97 1xw4X1 ASP 67 H -0.03 0.52 -0.14 -0.55 8.40 8.21 1xw4X1 ASP 67 HA -0.03 0.00 0.37 -0.75 4.63 4.22 1xw4X1 ASP 67 HB2 -0.02 0.15 0.19 -0.04 2.71 2.99 1xw4X1 ASP 67 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 1xw4X1 THR 68 H -0.02 0.60 -0.08 -0.55 8.28 8.23 1xw4X1 THR 68 HA -0.02 -0.02 0.42 -0.75 4.39 4.01 1xw4X1 THR 68 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1xw4X1 THR 68 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 1xw4X1 ILE 69 H -0.07 0.69 -0.17 -0.55 8.25 8.15 1xw4X1 ILE 69 HA -0.07 -0.02 0.35 -0.75 4.18 3.70 1xw4X1 ILE 69 HB -0.22 0.11 0.14 -0.04 1.89 1.88 1xw4X1 ILE 69 HG12 -0.21 -0.02 0.02 -0.04 1.49 1.23 1xw4X1 ILE 69 HG13 -0.09 0.01 0.02 -0.04 1.21 1.11 1xw4X1 ILE 69 HG23 -0.40 -0.02 -0.12 -0.04 0.93 0.35 1xw4X1 ILE 69 HD13 -0.45 -0.03 -0.17 -0.04 0.88 0.19 1xw4X1 ARG 70 H -0.08 0.52 -0.11 -0.55 8.46 8.24 1xw4X1 ARG 70 HA -0.06 0.01 0.52 -0.75 4.34 4.07 1xw4X1 ARG 70 HB2 -0.04 0.13 0.18 -0.04 1.90 2.13 1xw4X1 ARG 70 HB3 -0.04 -0.07 0.00 -0.04 1.80 1.65 1xw4X1 ARG 70 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 1xw4X1 ARG 70 HG3 -0.08 0.08 0.07 -0.04 1.67 1.71 1xw4X1 ARG 70 HD2 -0.04 -0.00 -0.08 -0.04 3.22 3.05 1xw4X1 ARG 70 HD3 -0.03 -0.05 -0.00 -0.04 3.22 3.09 1xw4X1 GLU 71 H -0.03 0.42 -0.13 -0.55 8.60 8.32 1xw4X1 GLU 71 HA -0.02 0.09 0.56 -0.75 4.29 4.17 1xw4X1 GLU 71 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 1xw4X1 GLU 71 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 1xw4X1 GLU 71 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1xw4X1 GLU 71 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 1xw4X1 ASP 72 H -0.02 0.65 -0.10 -0.55 8.40 8.39 1xw4X1 ASP 72 HA -0.00 0.08 0.71 -0.75 4.63 4.66 1xw4X1 ASP 72 HB2 -0.00 0.04 -0.26 -0.04 2.71 2.44 1xw4X1 ASP 72 HB3 -0.00 0.01 0.10 -0.04 2.70 2.76 1xw4X1 PRO 73 HA 0.01 0.06 0.28 -0.51 4.44 4.28 1xw4X1 PRO 73 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 1xw4X1 PRO 73 HB3 0.01 0.16 0.18 -0.04 2.02 2.32 1xw4X1 PRO 73 HG2 0.01 -0.09 0.08 -0.04 2.03 1.98 1xw4X1 PRO 73 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1xw4X1 PRO 73 HD2 -0.00 0.06 0.03 -0.04 3.68 3.72 1xw4X1 PRO 73 HD3 -0.01 0.33 -0.14 -0.04 3.65 3.79 1xw4X1 ASP 74 H 0.01 0.12 -0.16 -0.55 8.40 7.83 1xw4X1 ASP 74 HA 0.02 0.09 0.31 -0.75 4.63 4.30 1xw4X1 ASP 74 HB2 0.01 0.01 -0.07 -0.04 2.71 2.62 1xw4X1 ASP 74 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1xw4X1 SER 75 H 0.02 0.46 -0.42 -0.55 8.46 7.97 1xw4X1 SER 75 HA 0.02 0.09 0.71 -0.75 4.49 4.55 1xw4X1 SER 75 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 1xw4X1 SER 75 HB3 0.01 -0.09 0.05 -0.04 3.93 3.86 1xw4X1 VAL 76 H 0.04 0.61 -0.34 -0.55 8.24 8.01 1xw4X1 VAL 76 HA 0.05 0.12 0.88 -0.75 4.13 4.42 1xw4X1 VAL 76 HB 0.11 0.08 0.15 -0.04 2.12 2.43 1xw4X1 VAL 76 HG13 0.13 0.01 -0.09 -0.04 0.97 0.97 1xw4X1 VAL 76 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 1xw4X1 PRO 77 HA 0.03 0.08 0.21 -0.51 4.44 4.26 1xw4X1 PRO 77 HB2 0.04 0.05 -0.03 -0.04 2.28 2.30 1xw4X1 PRO 77 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 1xw4X1 PRO 77 HG2 0.04 -0.04 0.06 -0.04 2.03 2.04 1xw4X1 PRO 77 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1xw4X1 PRO 77 HD2 0.05 0.00 0.14 -0.04 3.68 3.84 1xw4X1 PRO 77 HD3 0.04 0.34 0.25 -0.04 3.65 4.24 1xw4X1 PRO 78 HA -0.02 0.33 0.53 -0.51 4.44 4.78 1xw4X1 PRO 78 HB2 0.02 -0.11 -0.21 -0.04 2.28 1.94 1xw4X1 PRO 78 HB3 -0.01 -0.04 -0.31 -0.04 2.02 1.63 1xw4X1 PRO 78 HG2 0.02 -0.01 -0.00 -0.04 2.03 2.00 1xw4X1 PRO 78 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 1xw4X1 PRO 78 HD2 0.02 0.05 0.16 -0.04 3.68 3.88 1xw4X1 PRO 78 HD3 0.02 0.18 0.06 -0.04 3.65 3.86 1xw4X1 ILE 79 H -0.02 0.50 0.37 -0.55 8.25 8.54 1xw4X1 ILE 79 HA 0.04 0.05 0.67 -0.75 4.18 4.19 1xw4X1 ILE 79 HB 0.04 0.05 0.05 -0.04 1.89 1.99 1xw4X1 ILE 79 HG12 -0.05 0.14 0.03 -0.04 1.49 1.57 1xw4X1 ILE 79 HG13 -0.00 -0.10 -0.11 -0.04 1.21 0.96 1xw4X1 ILE 79 HG23 0.05 0.01 0.04 -0.04 0.93 0.99 1xw4X1 ILE 79 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1xw4X1 ASP 80 H 0.06 0.08 0.16 -0.55 8.40 8.16 1xw4X1 ASP 80 HA 0.07 0.21 0.98 -0.75 4.63 5.14 1xw4X1 ASP 80 HB2 0.09 -0.03 0.11 -0.04 2.71 2.84 1xw4X1 ASP 80 HB3 0.10 0.01 -0.04 -0.04 2.70 2.73 1xw4X1 VAL 81 H 0.11 0.57 0.33 -0.55 8.24 8.70 1xw4X1 VAL 81 HA 0.08 0.27 0.90 -0.75 4.13 4.62 1xw4X1 VAL 81 HB 0.10 -0.00 -0.07 -0.04 2.12 2.11 1xw4X1 VAL 81 HG13 0.18 -0.01 -0.36 -0.04 0.97 0.73 1xw4X1 VAL 81 HG23 0.01 -0.00 -0.38 -0.04 0.95 0.54 1xw4X1 LEU 82 H 0.17 0.56 0.31 -0.55 8.37 8.86 1xw4X1 LEU 82 HA 0.20 0.22 0.83 -0.75 4.35 4.85 1xw4X1 LEU 82 HB2 0.23 -0.05 0.19 -0.04 1.64 1.97 1xw4X1 LEU 82 HB3 0.17 -0.03 -0.07 -0.04 1.64 1.67 1xw4X1 LEU 82 HG 0.16 0.01 -0.04 -0.04 1.64 1.73 1xw4X1 LEU 82 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.99 1xw4X1 LEU 82 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 1xw4X1 TRP 83 H 0.34 0.78 0.22 -0.55 7.97 8.77 1xw4X1 TRP 83 HA -0.06 0.26 0.92 -0.75 4.62 4.99 1xw4X1 TRP 83 HB2 0.22 -0.02 -0.10 -0.04 3.23 3.29 1xw4X1 TRP 83 HB3 0.09 -0.03 -0.15 -0.04 3.23 3.10 1xw4X1 TRP 83 HD1 -0.42 0.16 -0.11 -0.04 7.22 6.82 1xw4X1 TRP 83 HE1 -0.18 -0.01 -0.11 -0.04 10.20 9.86 1xw4X1 TRP 83 HE3 0.11 0.04 -0.13 -0.04 7.59 7.57 1xw4X1 TRP 83 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.38 1xw4X1 TRP 83 HZ3 0.07 -0.00 -0.05 -0.04 7.13 7.11 1xw4X1 TRP 83 HH2 0.03 -0.01 -0.04 -0.04 7.19 7.14 1xw4X1 ILE 84 H 0.25 0.80 0.32 -0.55 8.25 9.07 1xw4X1 ILE 84 HA -0.00 0.27 1.01 -0.75 4.18 4.70 1xw4X1 ILE 84 HB 0.22 -0.00 -0.01 -0.04 1.89 2.05 1xw4X1 ILE 84 HG12 0.04 -0.03 -0.50 -0.04 1.49 0.95 1xw4X1 ILE 84 HG13 0.13 -0.06 -0.68 -0.04 1.21 0.56 1xw4X1 ILE 84 HG23 0.04 -0.02 -0.23 -0.04 0.93 0.68 1xw4X1 ILE 84 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1xw4X1 LYS 85 H -0.07 0.20 0.21 -0.55 8.42 8.19 1xw4X1 LYS 85 HA 0.09 0.37 0.86 -0.75 4.32 4.89 1xw4X1 LYS 85 HB2 -0.11 -0.07 0.16 -0.04 1.87 1.80 1xw4X1 LYS 85 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.77 1xw4X1 LYS 85 HG2 -0.05 0.01 -0.12 -0.04 1.46 1.25 1xw4X1 LYS 85 HG3 -0.33 -0.05 -0.04 -0.04 1.46 1.01 1xw4X1 LYS 85 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.53 1xw4X1 LYS 85 HD3 0.03 0.18 -0.07 -0.04 1.68 1.77 1xw4X1 LYS 85 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1xw4X1 LYS 85 HE3 0.21 0.02 -0.05 -0.04 2.99 3.13 1xw4X1 GLY 86 H 0.21 0.65 0.05 -0.55 8.43 8.79 1xw4X1 GLY 86 HA2 0.06 0.10 0.42 -0.51 4.01 4.07 1xw4X1 GLY 86 HA3 0.18 -0.17 -0.08 -0.51 4.01 3.43 1xw4X1 ALA 87 H 0.03 0.64 0.33 -0.55 8.40 8.85 1xw4X1 ALA 87 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1xw4X1 ALA 87 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1xw4X1 GLN 88 H 0.06 0.33 -0.29 -0.55 8.47 8.02 1xw4X1 GLN 88 HA 0.02 0.22 0.93 -0.75 4.36 4.78 1xw4X1 GLN 88 HB2 0.05 -0.06 0.07 -0.04 2.15 2.17 1xw4X1 GLN 88 HB3 0.03 0.01 0.18 -0.04 2.02 2.20 1xw4X1 GLN 88 HG2 0.02 0.09 -0.13 -0.04 2.40 2.34 1xw4X1 GLN 88 HG3 0.03 -0.09 -0.09 -0.04 2.39 2.20 1xw4X1 GLN 88 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1xw4X1 GLN 88 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.63 1xw4X1 GLY 89 H 0.04 0.59 -0.29 -0.55 8.43 8.22 1xw4X1 GLY 89 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 1xw4X1 GLY 89 HA3 0.03 0.05 0.32 -0.51 4.01 3.89 1xw4X1 GLY 90 H 0.10 0.37 -0.32 -0.55 8.43 8.03 1xw4X1 GLY 90 HA2 -0.04 0.10 0.39 -0.51 4.01 3.95 1xw4X1 GLY 90 HA3 -0.00 -0.11 0.25 -0.51 4.01 3.64 1xw4X1 ASP 91 H -0.22 0.13 0.21 -0.55 8.40 7.97 1xw4X1 ASP 91 HA 0.01 0.24 0.88 -0.75 4.63 5.01 1xw4X1 ASP 91 HB2 -0.11 -0.04 0.15 -0.04 2.71 2.66 1xw4X1 ASP 91 HB3 -0.39 0.02 -0.05 -0.04 2.70 2.24 1xw4X1 TYR 92 H -0.06 0.75 0.36 -0.55 8.29 8.79 1xw4X1 TYR 92 HA -0.19 0.15 0.84 -0.75 4.56 4.61 1xw4X1 TYR 92 HB2 0.12 -0.03 0.01 -0.04 3.06 3.12 1xw4X1 TYR 92 HB3 0.02 0.02 -0.04 -0.04 2.98 2.94 1xw4X1 TYR 92 HD2 -0.01 0.11 -0.18 -0.04 7.15 7.02 1xw4X1 TYR 92 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.62 1xw4X1 PHE 93 H 0.00 0.28 0.15 -0.55 8.34 8.23 1xw4X1 PHE 93 HA 0.11 0.32 0.99 -0.75 4.62 5.28 1xw4X1 PHE 93 HB2 -0.12 0.14 0.06 -0.04 3.15 3.18 1xw4X1 PHE 93 HB3 -0.09 0.01 -0.12 -0.04 3.06 2.82 1xw4X1 PHE 93 HD2 -0.19 0.07 -0.12 -0.04 7.28 7.01 1xw4X1 PHE 93 HE2 -0.96 0.00 -0.12 -0.04 7.38 6.26 1xw4X1 PHE 93 HZ -0.75 -0.01 -0.10 -0.04 7.32 6.43 1xw4X1 TYR 94 H 0.28 0.67 0.29 -0.55 8.29 8.98 1xw4X1 TYR 94 HA -0.17 0.23 0.94 -0.75 4.56 4.80 1xw4X1 TYR 94 HB2 0.05 -0.03 0.15 -0.04 3.06 3.18 1xw4X1 TYR 94 HB3 -0.35 0.02 -0.03 -0.04 2.98 2.58 1xw4X1 TYR 94 HD2 -0.10 0.06 -0.13 -0.04 7.15 6.93 1xw4X1 TYR 94 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 1xw4X1 SER 95 H -0.38 0.83 0.36 -0.55 8.46 8.72 1xw4X1 SER 95 HA -0.14 0.14 1.00 -0.75 4.49 4.73 1xw4X1 SER 95 HB2 -0.09 -0.05 -0.14 -0.04 3.95 3.63 1xw4X1 SER 95 HB3 -0.24 0.05 0.00 -0.04 3.93 3.69 1xw4X1 PHE 96 H -0.02 0.33 0.22 -0.55 8.34 8.31 1xw4X1 PHE 96 HA -0.08 0.13 0.80 -0.75 4.62 4.71 1xw4X1 PHE 96 HB2 -0.29 -0.02 0.04 -0.04 3.15 2.84 1xw4X1 PHE 96 HB3 -0.07 -0.01 0.05 -0.04 3.06 2.99 1xw4X1 PHE 96 HD2 -0.36 0.01 -0.05 -0.04 7.28 6.84 1xw4X1 PHE 96 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.07 1xw4X1 PHE 96 HZ -0.16 -0.01 -0.07 -0.04 7.32 7.04 1xw4X1 GLY 97 H 0.12 0.11 0.12 -0.55 8.43 8.23 1xw4X1 GLY 97 HA2 0.09 -0.01 0.40 -0.51 4.01 3.98 1xw4X1 GLY 97 HA3 0.12 0.06 0.48 -0.51 4.01 4.16 1xw4X1 GLY 98 H 0.09 0.11 0.15 -0.55 8.43 8.24 1xw4X1 GLY 98 HA2 0.10 0.04 0.25 -0.51 4.01 3.89 1xw4X1 GLY 98 HA3 0.08 0.12 0.43 -0.51 4.01 4.13 1xw4X1 HIS 100 HA 0.07 -0.06 0.31 -0.75 4.63 4.20 1xw4X1 HIS 100 HB2 0.06 0.02 -0.01 -0.04 3.26 3.29 1xw4X1 HIS 100 HB3 0.05 0.04 -0.12 -0.04 3.20 3.13 1xw4X1 HIS 100 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.95 1xw4X1 HIS 100 HE1 0.04 0.11 0.10 -0.04 7.75 7.95 1xw4X1 ARG 101 H 0.18 0.17 -0.63 -0.55 8.46 7.64 1xw4X1 ARG 101 HA 0.19 0.04 0.34 -0.75 4.34 4.16 1xw4X1 ARG 101 HB2 0.14 0.04 0.07 -0.04 1.90 2.11 1xw4X1 ARG 101 HB3 0.20 0.06 -0.01 -0.04 1.80 2.00 1xw4X1 ARG 101 HG2 0.17 0.03 -0.02 -0.04 1.67 1.81 1xw4X1 ARG 101 HG3 0.14 -0.11 -0.03 -0.04 1.67 1.62 1xw4X1 ARG 101 HD2 0.09 0.17 -0.06 -0.04 3.22 3.38 1xw4X1 ARG 101 HD3 0.09 0.03 -0.06 -0.04 3.22 3.25 1xw4X1 TYR 102 H 0.23 0.62 0.21 -0.55 8.29 8.79 1xw4X1 TYR 102 HA 0.04 0.06 0.41 -0.75 4.56 4.31 1xw4X1 TYR 102 HB2 -0.01 0.12 0.08 -0.04 3.06 3.21 1xw4X1 TYR 102 HB3 -0.00 -0.05 -0.05 -0.04 2.98 2.84 1xw4X1 TYR 102 HD2 -0.03 -0.03 -0.21 -0.04 7.15 6.84 1xw4X1 TYR 102 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.72 1xw4X1 ALA 103 H 0.19 0.14 -0.29 -0.55 8.40 7.88 1xw4X1 ALA 103 HA 0.08 0.07 0.37 -0.75 4.34 4.10 1xw4X1 ALA 103 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 1xw4X1 ALA 104 H 0.10 0.51 -0.22 -0.55 8.40 8.24 1xw4X1 ALA 104 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1xw4X1 ALA 104 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1xw4X1 TYR 105 H 0.20 0.71 -0.01 -0.55 8.29 8.65 1xw4X1 TYR 105 HA -0.07 0.02 0.56 -0.75 4.56 4.32 1xw4X1 TYR 105 HB2 -0.16 0.09 0.12 -0.04 3.06 3.08 1xw4X1 TYR 105 HB3 -0.13 -0.01 -0.06 -0.04 2.98 2.73 1xw4X1 TYR 105 HD2 -0.04 0.19 0.09 -0.04 7.15 7.35 1xw4X1 TYR 105 HE2 -0.01 -0.01 0.03 -0.04 6.85 6.82 1xw4X1 GLN 106 H -0.11 0.55 -0.20 -0.55 8.47 8.16 1xw4X1 GLN 106 HA -0.10 0.05 0.51 -0.75 4.36 4.07 1xw4X1 GLN 106 HB2 -0.08 0.09 0.14 -0.04 2.15 2.26 1xw4X1 GLN 106 HB3 -0.07 -0.06 -0.00 -0.04 2.02 1.85 1xw4X1 GLN 106 HG2 -0.65 0.23 0.03 -0.04 2.40 1.97 1xw4X1 GLN 106 HG3 -0.24 -0.07 -0.05 -0.04 2.39 1.99 1xw4X1 GLN 106 HE21 -0.11 -0.03 -0.10 -0.04 6.97 6.69 1xw4X1 GLN 106 HE22 -0.37 0.02 -0.08 -0.04 7.69 7.22 1xw4X1 GLN 107 H -0.04 0.46 -0.16 -0.55 8.47 8.18 1xw4X1 GLN 107 HA -0.02 0.02 0.39 -0.75 4.36 3.99 1xw4X1 GLN 107 HB2 -0.03 0.10 0.18 -0.04 2.15 2.37 1xw4X1 GLN 107 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.93 1xw4X1 GLN 107 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1xw4X1 GLN 107 HG3 -0.00 0.12 0.04 -0.04 2.39 2.50 1xw4X1 GLN 107 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.83 1xw4X1 GLN 107 HE22 0.01 0.01 -0.05 -0.04 7.69 7.63 1xw4X1 LEU 108 H -0.07 0.43 -0.22 -0.55 8.37 7.96 1xw4X1 LEU 108 HA -0.05 0.06 0.63 -0.75 4.35 4.23 1xw4X1 LEU 108 HB2 -0.14 0.08 0.13 -0.04 1.64 1.67 1xw4X1 LEU 108 HB3 -0.10 -0.05 0.10 -0.04 1.64 1.55 1xw4X1 LEU 108 HG -0.11 -0.01 0.01 -0.04 1.64 1.49 1xw4X1 LEU 108 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 1xw4X1 LEU 108 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 1xw4X1 GLN 109 H -0.04 0.39 -0.70 -0.55 8.47 7.57 1xw4X1 GLN 109 HA -0.03 0.09 0.32 -0.75 4.36 3.98 1xw4X1 GLN 109 HB2 -0.03 0.09 0.01 -0.04 2.15 2.18 1xw4X1 GLN 109 HB3 -0.02 -0.10 0.18 -0.04 2.02 2.04 1xw4X1 GLN 109 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 1xw4X1 GLN 109 HG3 -0.03 0.11 -0.17 -0.04 2.39 2.26 1xw4X1 GLN 109 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.85 1xw4X1 GLN 109 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 1xw4X1 ARG 110 H -0.01 0.46 -0.21 -0.55 8.46 8.15 1xw4X1 ARG 110 HA 0.00 0.03 0.57 -0.75 4.34 4.19 1xw4X1 ARG 110 HB2 0.17 0.00 0.04 -0.04 1.90 2.07 1xw4X1 ARG 110 HB3 0.13 0.02 0.11 -0.04 1.80 2.03 1xw4X1 ARG 110 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.55 1xw4X1 ARG 110 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1xw4X1 ARG 110 HD2 0.03 -0.09 0.05 -0.04 3.22 3.16 1xw4X1 ARG 110 HD3 -0.01 0.10 -0.07 -0.04 3.22 3.20 1xw4X1 GLU 111 H -0.00 0.09 0.18 -0.55 8.60 8.33 1xw4X1 GLU 111 HA -0.03 0.16 0.73 -0.75 4.29 4.39 1xw4X1 GLU 111 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 1xw4X1 GLU 111 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.03 1xw4X1 GLU 111 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1xw4X1 GLU 111 HG3 -0.05 -0.04 -0.24 -0.04 2.34 1.97 1xw4X1 THR 112 H -0.01 0.14 0.04 -0.55 8.28 7.90 1xw4X1 THR 112 HA -0.09 0.16 0.94 -0.75 4.39 4.64 1xw4X1 THR 112 HB -0.09 -0.00 -0.40 -0.04 4.32 3.78 1xw4X1 THR 112 HG23 -0.06 -0.02 -0.34 -0.04 1.22 0.76 1xw4X1 ILE 113 H -0.17 0.59 0.19 -0.55 8.25 8.32 1xw4X1 ILE 113 HA -0.62 0.18 0.73 -0.75 4.18 3.72 1xw4X1 ILE 113 HB -0.50 0.01 -0.14 -0.04 1.89 1.22 1xw4X1 ILE 113 HG12 -0.41 0.12 -0.15 -0.04 1.49 1.01 1xw4X1 ILE 113 HG13 -1.54 0.04 0.06 -0.04 1.21 -0.27 1xw4X1 ILE 113 HG23 -0.17 -0.01 -0.12 -0.04 0.93 0.59 1xw4X1 ILE 113 HD13 -0.22 -0.02 -0.13 -0.04 0.88 0.47 1xw4X1 PRO 114 HA -0.08 0.14 0.82 -0.51 4.44 4.80 1xw4X1 PRO 114 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 1xw4X1 PRO 114 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.96 1xw4X1 PRO 114 HG2 0.03 0.17 0.03 -0.04 2.03 2.22 1xw4X1 PRO 114 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.99 1xw4X1 PRO 114 HD2 -0.50 0.13 0.19 -0.04 3.68 3.47 1xw4X1 PRO 114 HD3 -0.18 0.12 0.12 -0.04 3.65 3.67 1xw4X1 ALA 115 H -0.05 0.68 0.44 -0.55 8.40 8.93 1xw4X1 ALA 115 HA -0.02 0.13 1.01 -0.75 4.34 4.70 1xw4X1 ALA 115 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.21 1xw4X1 LYS 116 H 0.03 0.52 0.06 -0.55 8.42 8.48 1xw4X1 LYS 116 HA 0.07 0.09 0.65 -0.75 4.32 4.38 1xw4X1 LYS 116 HB2 0.05 0.01 -0.06 -0.04 1.87 1.83 1xw4X1 LYS 116 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 1xw4X1 LYS 116 HG2 0.09 0.00 -0.30 -0.04 1.46 1.21 1xw4X1 LYS 116 HG3 0.06 -0.04 -0.21 -0.04 1.46 1.23 1xw4X1 LYS 116 HD2 0.06 -0.01 -0.10 -0.04 1.69 1.60 1xw4X1 LYS 116 HD3 0.06 -0.01 -0.13 -0.04 1.68 1.56 1xw4X1 LYS 116 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 1xw4X1 LYS 116 HE3 0.04 0.05 -0.08 -0.04 2.99 2.95 1xw4X1 LEU 117 H 0.17 0.73 0.25 -0.55 8.37 8.98 1xw4X1 LEU 117 HA 0.20 0.16 0.72 -0.75 4.35 4.68 1xw4X1 LEU 117 HB2 0.28 -0.02 0.19 -0.04 1.64 2.05 1xw4X1 LEU 117 HB3 0.33 -0.03 -0.04 -0.04 1.64 1.87 1xw4X1 LEU 117 HG 0.04 0.08 -0.01 -0.04 1.64 1.70 1xw4X1 LEU 117 HD13 -0.63 -0.01 -0.08 -0.04 0.93 0.16 1xw4X1 LEU 117 HD23 -0.05 -0.00 -0.23 -0.04 0.89 0.56 1xw4X1 VAL 118 H 0.23 0.87 0.38 -0.55 8.24 9.17 1xw4X1 VAL 118 HA 0.16 0.13 0.79 -0.75 4.13 4.46 1xw4X1 VAL 118 HB 0.14 -0.02 0.12 -0.04 2.12 2.32 1xw4X1 VAL 118 HG13 0.08 0.02 -0.13 -0.04 0.97 0.91 1xw4X1 VAL 118 HG23 0.11 0.02 -0.10 -0.04 0.95 0.93 1xw4X1 GLN 119 H 0.11 0.64 0.33 -0.55 8.47 9.00 1xw4X1 GLN 119 HA -0.05 0.16 0.62 -0.75 4.36 4.34 1xw4X1 GLN 119 HB2 -0.06 -0.10 0.30 -0.04 2.15 2.25 1xw4X1 GLN 119 HB3 -0.20 -0.02 0.12 -0.04 2.02 1.87 1xw4X1 GLN 119 HG2 -0.61 0.02 0.06 -0.04 2.40 1.83 1xw4X1 GLN 119 HG3 0.03 0.13 0.10 -0.04 2.39 2.61 1xw4X1 GLN 119 HE21 -0.17 -0.02 0.00 -0.04 6.97 6.74 1xw4X1 GLN 119 HE22 -0.11 0.03 -0.03 -0.04 7.69 7.54 1xw4X1 SER 120 H -0.05 0.69 0.47 -0.55 8.46 9.03 1xw4X1 SER 120 HA 0.01 0.08 0.86 -0.75 4.49 4.69 1xw4X1 SER 120 HB2 0.08 -0.00 -0.15 -0.04 3.95 3.84 1xw4X1 SER 120 HB3 0.06 -0.13 0.06 -0.04 3.93 3.88 1xw4X1 THR 121 H -0.00 0.08 0.21 -0.55 8.28 8.02 1xw4X1 THR 121 HA -0.03 0.34 1.04 -0.75 4.39 4.98 1xw4X1 THR 121 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 1xw4X1 THR 121 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.15 1xw4X1 LEU 122 H -0.03 0.25 0.20 -0.55 8.37 8.24 1xw4X1 LEU 122 HA -0.05 0.12 0.43 -0.75 4.35 4.10 1xw4X1 LEU 122 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.68 1xw4X1 LEU 122 HB3 -0.04 0.07 -0.01 -0.04 1.64 1.62 1xw4X1 LEU 122 HG -0.03 0.03 0.07 -0.04 1.64 1.67 1xw4X1 LEU 122 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1xw4X1 LEU 122 HD23 -0.07 0.01 0.04 -0.04 0.89 0.82 1xw4X1 SER 123 H -0.03 0.09 -0.09 -0.55 8.46 7.89 1xw4X1 SER 123 HA -0.03 0.12 0.64 -0.75 4.49 4.47 1xw4X1 SER 123 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.90 1xw4X1 SER 123 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.92 1xw4X1 ASP 124 H -0.01 0.02 -0.19 -0.55 8.40 7.67 1xw4X1 ASP 124 HA -0.01 0.09 0.51 -0.75 4.63 4.47 1xw4X1 ASP 124 HB2 0.03 0.14 0.13 -0.04 2.71 2.98 1xw4X1 ASP 124 HB3 0.07 0.07 0.00 -0.04 2.70 2.80 1xw4X1 LEU 125 H -0.01 0.39 -0.14 -0.55 8.37 8.05 1xw4X1 LEU 125 HA 0.05 0.07 0.58 -0.75 4.35 4.30 1xw4X1 LEU 125 HB2 -0.10 0.01 0.03 -0.04 1.64 1.54 1xw4X1 LEU 125 HB3 -0.10 0.10 0.15 -0.04 1.64 1.75 1xw4X1 LEU 125 HG -0.19 -0.03 -0.18 -0.04 1.64 1.21 1xw4X1 LEU 125 HD13 -0.43 -0.00 -0.01 -0.04 0.93 0.45 1xw4X1 LEU 125 HD23 -0.44 0.01 -0.04 -0.04 0.89 0.38 1xw4X1 ARG 126 H -0.04 0.60 -0.04 -0.55 8.46 8.43 1xw4X1 ARG 126 HA -0.04 -0.05 0.51 -0.75 4.34 4.00 1xw4X1 ARG 126 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 1xw4X1 ARG 126 HB3 -0.04 0.12 0.13 -0.04 1.80 1.96 1xw4X1 ARG 126 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.51 1xw4X1 ARG 126 HG3 -0.04 0.11 0.11 -0.04 1.67 1.81 1xw4X1 ARG 126 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1xw4X1 ARG 126 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1xw4X1 VAL 127 H -0.06 0.30 -0.46 -0.55 8.24 7.47 1xw4X1 VAL 127 HA -0.14 0.00 0.37 -0.75 4.13 3.61 1xw4X1 VAL 127 HB -0.23 0.25 0.13 -0.04 2.12 2.23 1xw4X1 VAL 127 HG13 -0.40 -0.02 -0.09 -0.04 0.97 0.42 1xw4X1 VAL 127 HG23 -0.10 0.02 0.08 -0.04 0.95 0.91 1xw4X1 TYR 128 H -0.03 0.31 -0.19 -0.55 8.29 7.83 1xw4X1 TYR 128 HA -0.26 0.10 0.73 -0.75 4.56 4.38 1xw4X1 TYR 128 HB2 -0.67 0.08 0.06 -0.04 3.06 2.49 1xw4X1 TYR 128 HB3 -0.78 -0.04 -0.02 -0.04 2.98 2.10 1xw4X1 TYR 128 HD2 -0.49 0.06 0.06 -0.04 7.15 6.74 1xw4X1 TYR 128 HE2 -0.13 -0.02 -0.04 -0.04 6.85 6.62 1xw4X1 LEU 129 H -0.02 0.33 0.05 -0.55 8.37 8.18 1xw4X1 LEU 129 HA 0.04 0.18 0.56 -0.75 4.35 4.37 1xw4X1 LEU 129 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.45 1xw4X1 LEU 129 HB3 0.03 -0.03 -0.23 -0.04 1.64 1.37 1xw4X1 LEU 129 HG 0.09 0.01 -0.11 -0.04 1.64 1.59 1xw4X1 LEU 129 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.82 1xw4X1 LEU 129 HD23 0.24 0.03 -0.21 -0.04 0.89 0.90 1xw4X1 GLY 130 H -0.04 0.41 0.12 -0.55 8.43 8.37 1xw4X1 GLY 130 HA2 -0.04 0.09 0.33 -0.51 4.01 3.89 1xw4X1 GLY 130 HA3 -0.03 0.01 0.25 -0.51 4.01 3.73 1xw4X1 ALA 131 H -0.01 0.13 0.19 -0.55 8.40 8.16 1xw4X1 ALA 131 HA -0.01 0.05 0.34 -0.75 4.34 3.96 1xw4X1 ALA 131 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1xw4X1 SER 132 H -0.00 0.36 -0.25 -0.55 8.46 8.02 1xw4X1 SER 132 HA 0.00 0.11 0.65 -0.75 4.49 4.50 1xw4X1 SER 132 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1xw4X1 SER 132 HB3 0.01 -0.06 0.07 -0.04 3.93 3.91 1xw4X1 THR 133 H -0.02 0.41 -0.58 -0.55 8.28 7.54 1xw4X1 THR 133 HA -0.04 0.01 0.24 -0.75 4.39 3.86 1xw4X1 THR 133 HB -0.03 -0.00 0.03 -0.04 4.32 4.27 1xw4X1 THR 133 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 1xw4X1 PRO 134 HA -0.03 0.10 0.50 -0.51 4.44 4.50 1xw4X1 PRO 134 HB2 -0.08 -0.07 -0.16 -0.04 2.28 1.94 1xw4X1 PRO 134 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 1xw4X1 PRO 134 HG2 -0.06 -0.08 0.03 -0.04 2.03 1.87 1xw4X1 PRO 134 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 1xw4X1 PRO 134 HD2 -0.09 -0.01 0.16 -0.04 3.68 3.70 1xw4X1 PRO 134 HD3 -0.00 0.29 0.20 -0.04 3.65 4.10 1xw4X1 ASP 135 H -0.03 0.18 0.07 -0.55 8.40 8.07 1xw4X1 ASP 135 HA -0.04 0.09 0.59 -0.75 4.63 4.51 1xw4X1 ASP 135 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 1xw4X1 ASP 135 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.81 1xw4X1 LEU 136 H -0.10 0.38 -0.04 -0.55 8.37 8.07 1xw4X1 LEU 136 HA -0.22 0.04 0.16 -0.75 4.35 3.58 1xw4X1 LEU 136 HB2 -0.15 -0.01 0.00 -0.04 1.64 1.45 1xw4X1 LEU 136 HB3 -0.60 -0.03 -0.14 -0.04 1.64 0.83 1xw4X1 LEU 136 HG -0.19 0.17 -0.08 -0.04 1.64 1.50 1xw4X1 LEU 136 HD13 -0.14 0.00 -0.12 -0.04 0.93 0.64 1xw4X1 LEU 136 HD23 -0.71 0.01 -0.10 -0.04 0.89 0.05 1xw4X1 GLN 137 H 0.03 0.17 0.05 -0.55 8.47 8.18 1xw4X1 GLN 137 HA 0.06 0.05 0.61 -0.75 4.36 4.33 1xw4X1 GLN 137 HB2 0.09 0.06 0.07 -0.04 2.15 2.33 1xw4X1 GLN 137 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 1xw4X1 GLN 137 HG2 0.01 0.17 -0.07 -0.04 2.40 2.48 1xw4X1 GLN 137 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 1xw4X1 GLN 137 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.79 1xw4X1 GLN 137 HE22 -0.00 0.30 -0.14 -0.04 7.69 7.80