============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 -4.077 100.670 -41.495 -99.200 -91.000 HIS 33 0.900 7.438 120.130 -20.293 -99.200 -91.000 HIS 37 0.900 13.174 119.908 -18.844 -99.200 -91.000 HIS 40 0.900 16.189 124.352 -18.322 -99.200 -91.000 TRP 41 1.040 17.630 119.283 -19.079 -99.200 -91.000 TRP6 41 1.020 16.195 117.476 -19.622 -99.200 -91.000 TYR 42 0.840 21.225 117.804 -25.110 -99.200 -91.000 PHE 48 1.000 23.372 127.862 -19.602 -99.200 -91.000 TRP 51 1.040 18.044 133.966 -24.508 -99.200 -91.000 TRP6 51 1.020 15.778 134.478 -24.906 -99.200 -91.000 HIS 52 0.900 19.440 126.256 -17.774 -99.200 -91.000 TYR 58 0.840 9.812 131.425 -23.510 -99.200 -91.000 TYR 65 0.840 -1.051 128.798 -22.590 -99.200 -91.000 PHE 81 1.000 -4.778 112.332 -28.555 -99.200 -91.000 PHE 87 1.000 0.856 113.175 -23.958 -99.200 -91.000 TYR 100 0.840 25.335 118.810 -24.279 -99.200 -91.000 PHE 115 1.000 7.024 129.609 -27.640 -99.200 -91.000 TYR 117 0.840 1.850 122.793 -34.870 -99.200 -91.000 PHE 122 1.000 -2.479 127.131 -28.460 -99.200 -91.000 PHE 126 1.000 -11.279 133.103 -31.760 -99.200 -91.000 PHE 141 1.000 -8.194 125.854 -28.667 -99.200 -91.000 HIS 151 0.900 5.917 134.282 -24.037 -99.200 -91.000 TRP 153 1.040 7.921 142.339 -29.750 -99.200 -91.000 TRP6 153 1.020 7.203 142.972 -27.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ux1G1 GLY 8 HA2 0.00 -0.07 0.16 -0.51 4.01 3.59 2ux1G1 GLY 8 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2ux1G1 SER 9 H -0.00 0.19 0.12 -0.55 8.46 8.22 2ux1G1 SER 9 HA 0.00 0.17 0.48 -0.75 4.49 4.38 2ux1G1 SER 9 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 2ux1G1 SER 9 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2ux1G1 PRO 10 HA 0.00 -0.00 0.49 -0.51 4.44 4.42 2ux1G1 PRO 10 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 2ux1G1 PRO 10 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 2ux1G1 PRO 10 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2ux1G1 PRO 10 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ux1G1 PRO 10 HD2 0.00 0.10 0.18 -0.04 3.68 3.91 2ux1G1 PRO 10 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2ux1G1 ALA 11 H 0.00 0.07 0.18 -0.55 8.40 8.10 2ux1G1 ALA 11 HA -0.00 0.07 0.49 -0.75 4.34 4.15 2ux1G1 ALA 11 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2ux1G1 GLU 12 H -0.00 0.14 0.13 -0.55 8.60 8.32 2ux1G1 GLU 12 HA -0.00 0.11 0.76 -0.75 4.29 4.40 2ux1G1 ILE 13 H -0.00 0.15 0.10 -0.55 8.25 7.94 2ux1G1 ILE 13 HA -0.00 0.03 0.39 -0.75 4.18 3.85 2ux1G1 ILE 13 HB 0.00 0.02 0.06 -0.04 1.89 1.93 2ux1G1 ILE 13 HG12 0.00 0.01 -0.32 -0.04 1.49 1.14 2ux1G1 ILE 13 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 2ux1G1 ILE 13 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.87 2ux1G1 ILE 13 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 2ux1G1 ALA 14 H -0.01 0.19 0.14 -0.55 8.40 8.16 2ux1G1 ALA 14 HA -0.05 0.16 0.84 -0.75 4.34 4.53 2ux1G1 ALA 14 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 2ux1G1 SER 15 H -0.06 0.30 0.05 -0.55 8.46 8.20 2ux1G1 SER 15 HA -0.02 0.14 0.64 -0.75 4.49 4.49 2ux1G1 SER 15 HB2 0.07 0.05 0.01 -0.04 3.95 4.04 2ux1G1 SER 15 HB3 0.02 0.02 -0.27 -0.04 3.93 3.66 2ux1G1 PHE 16 H 0.27 0.16 0.10 -0.55 8.34 8.31 2ux1G1 PHE 16 HA 0.01 0.09 0.70 -0.75 4.62 4.65 2ux1G1 PHE 16 HB2 0.01 -0.01 0.21 -0.04 3.15 3.31 2ux1G1 PHE 16 HB3 0.01 0.05 0.04 -0.04 3.06 3.12 2ux1G1 PHE 16 HD2 0.00 0.00 0.04 -0.04 7.28 7.29 2ux1G1 PHE 16 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2ux1G1 PHE 16 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2ux1G1 SER 17 H 0.05 0.20 0.03 -0.55 8.46 8.19 2ux1G1 SER 17 HA 0.06 0.07 0.40 -0.75 4.49 4.27 2ux1G1 SER 17 HB2 0.04 0.00 0.15 -0.04 3.95 4.10 2ux1G1 SER 17 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 2ux1G1 PRO 18 HA 0.08 0.02 -0.00 -0.51 4.44 4.03 2ux1G1 ARG 19 H 0.06 0.04 -0.03 -0.55 8.46 7.98 2ux1G1 ARG 19 HA 0.06 -0.05 0.29 -0.75 4.34 3.88 2ux1G1 PRO 20 HA 0.10 -0.03 0.28 -0.51 4.44 4.29 2ux1G1 SER 21 H 0.06 0.08 -0.38 -0.55 8.46 7.67 2ux1G1 SER 21 HA 0.03 0.19 0.77 -0.75 4.49 4.73 2ux1G1 LEU 22 H 0.03 0.27 -0.09 -0.55 8.37 8.03 2ux1G1 LEU 22 HA 0.03 -0.03 0.22 -0.75 4.35 3.82 2ux1G1 ALA 23 H 0.02 0.59 0.39 -0.55 8.40 8.86 2ux1G1 ALA 23 HA 0.00 0.10 0.27 -0.75 4.34 3.96 2ux1G1 ALA 23 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2ux1G1 ASP 24 H 0.01 0.03 0.11 -0.55 8.40 8.01 2ux1G1 ASP 24 HA -0.00 0.32 0.85 -0.75 4.63 5.05 2ux1G1 ASP 24 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 2ux1G1 ASP 24 HB3 0.00 0.13 -0.06 -0.04 2.70 2.74 2ux1G1 SER 25 H 0.01 0.26 0.10 -0.55 8.46 8.29 2ux1G1 SER 25 HA 0.06 0.11 0.31 -0.75 4.49 4.21 2ux1G1 SER 25 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 2ux1G1 SER 25 HB3 0.08 0.03 0.01 -0.04 3.93 4.01 2ux1G1 LYS 26 H 0.02 0.14 -0.15 -0.55 8.42 7.88 2ux1G1 LYS 26 HA 0.01 0.09 0.41 -0.75 4.32 4.07 2ux1G1 LYS 26 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 2ux1G1 LYS 26 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.74 2ux1G1 LYS 26 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2ux1G1 LYS 26 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 2ux1G1 LYS 26 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 2ux1G1 LYS 26 HD3 -0.01 0.13 -0.21 -0.04 1.68 1.56 2ux1G1 LYS 26 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2ux1G1 LYS 26 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2ux1G1 ALA 27 H 0.02 0.12 -0.30 -0.55 8.40 7.69 2ux1G1 ALA 27 HA 0.01 0.08 0.36 -0.75 4.34 4.04 2ux1G1 ALA 27 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2ux1G1 VAL 28 H 0.05 0.41 -0.17 -0.55 8.24 7.98 2ux1G1 VAL 28 HA 0.08 0.06 0.50 -0.75 4.13 4.02 2ux1G1 VAL 28 HB 0.04 0.06 0.06 -0.04 2.12 2.23 2ux1G1 VAL 28 HG13 -0.11 -0.02 -0.05 -0.04 0.97 0.75 2ux1G1 VAL 28 HG23 -0.03 0.05 -0.15 -0.04 0.95 0.77 2ux1G1 LEU 29 H 0.15 0.69 -0.03 -0.55 8.37 8.64 2ux1G1 LEU 29 HA 0.23 0.01 0.46 -0.75 4.35 4.29 2ux1G1 LEU 29 HB2 0.04 0.09 0.16 -0.04 1.64 1.89 2ux1G1 LEU 29 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2ux1G1 LEU 29 HG 0.19 0.06 0.02 -0.04 1.64 1.87 2ux1G1 LEU 29 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 2ux1G1 LEU 29 HD23 -0.22 0.01 0.04 -0.04 0.89 0.68 2ux1G1 ASN 30 H 0.00 0.50 -0.19 -0.55 8.53 8.29 2ux1G1 ASN 30 HA -0.10 0.01 0.51 -0.75 4.76 4.42 2ux1G1 ASN 30 HB2 -0.21 0.16 0.13 -0.04 2.88 2.92 2ux1G1 ASN 30 HB3 -0.34 0.07 0.05 -0.04 2.79 2.54 2ux1G1 ASN 30 HD21 -0.89 0.17 0.08 -0.04 7.03 6.35 2ux1G1 ASN 30 HD22 -0.63 0.01 0.01 -0.04 7.74 7.09 2ux1G1 GLN 31 H 0.12 0.54 -0.08 -0.55 8.47 8.51 2ux1G1 GLN 31 HA 0.32 0.06 0.49 -0.75 4.36 4.48 2ux1G1 GLN 31 HB2 0.16 0.06 0.16 -0.04 2.15 2.49 2ux1G1 GLN 31 HB3 0.15 0.05 0.20 -0.04 2.02 2.38 2ux1G1 GLN 31 HG2 0.13 -0.01 0.01 -0.04 2.40 2.49 2ux1G1 GLN 31 HG3 0.19 -0.09 -0.15 -0.04 2.39 2.31 2ux1G1 GLN 31 HE21 0.13 0.59 0.23 -0.04 6.97 7.88 2ux1G1 GLN 31 HE22 0.20 -0.22 0.08 -0.04 7.69 7.71 2ux1G1 ALA 32 H 0.22 0.81 -0.10 -0.55 8.40 8.79 2ux1G1 ALA 32 HA 0.26 -0.05 0.41 -0.75 4.34 4.20 2ux1G1 ALA 32 HB3 0.38 0.03 0.06 -0.04 1.41 1.84 2ux1G1 VAL 33 H 0.15 0.46 -0.32 -0.55 8.24 7.98 2ux1G1 VAL 33 HA 0.06 -0.02 0.46 -0.75 4.13 3.87 2ux1G1 VAL 33 HB 0.16 0.14 0.25 -0.04 2.12 2.64 2ux1G1 VAL 33 HG13 0.16 -0.02 -0.01 -0.04 0.97 1.07 2ux1G1 VAL 33 HG23 0.04 0.13 0.04 -0.04 0.95 1.13 2ux1G1 ALA 34 H 0.32 0.54 -0.12 -0.55 8.40 8.59 2ux1G1 ALA 34 HA 0.19 -0.06 0.38 -0.75 4.34 4.10 2ux1G1 ALA 34 HB3 0.27 0.06 0.10 -0.04 1.41 1.80 2ux1G1 ASP 35 H 0.16 0.73 0.06 -0.55 8.40 8.81 2ux1G1 ASP 35 HA 0.06 -0.02 0.48 -0.75 4.63 4.40 2ux1G1 ASP 35 HB2 0.21 0.08 0.12 -0.04 2.71 3.07 2ux1G1 ASP 35 HB3 0.22 -0.04 0.03 -0.04 2.70 2.87 2ux1G1 LEU 36 H 0.10 0.80 -0.13 -0.55 8.37 8.59 2ux1G1 LEU 36 HA 0.12 -0.02 0.51 -0.75 4.35 4.20 2ux1G1 LEU 36 HB2 0.07 0.17 0.15 -0.04 1.64 2.00 2ux1G1 LEU 36 HB3 0.10 -0.05 0.02 -0.04 1.64 1.67 2ux1G1 LEU 36 HG 0.26 0.02 0.05 -0.04 1.64 1.93 2ux1G1 LEU 36 HD13 0.24 -0.02 -0.18 -0.04 0.93 0.92 2ux1G1 LEU 36 HD23 0.33 -0.01 0.03 -0.04 0.89 1.20 2ux1G1 SER 37 H -0.17 0.57 -0.14 -0.55 8.46 8.18 2ux1G1 SER 37 HA -0.16 0.01 0.50 -0.75 4.49 4.08 2ux1G1 SER 37 HB2 -0.55 0.15 0.12 -0.04 3.95 3.62 2ux1G1 SER 37 HB3 -0.46 -0.10 0.01 -0.04 3.93 3.34 2ux1G1 VAL 38 H -0.01 0.45 -0.20 -0.55 8.24 7.93 2ux1G1 VAL 38 HA 0.05 0.03 0.47 -0.75 4.13 3.93 2ux1G1 VAL 38 HB 0.01 0.03 0.09 -0.04 2.12 2.21 2ux1G1 VAL 38 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2ux1G1 VAL 38 HG23 0.05 0.06 -0.09 -0.04 0.95 0.94 2ux1G1 ALA 39 H 0.05 0.70 -0.05 -0.55 8.40 8.55 2ux1G1 ALA 39 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 2ux1G1 ALA 39 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2ux1G1 HIS 40 H 0.14 0.58 -0.26 -0.55 8.41 8.32 2ux1G1 HIS 40 HA -0.00 -0.02 0.38 -0.75 4.63 4.23 2ux1G1 HIS 40 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 2ux1G1 HIS 40 HB3 -0.02 0.18 0.16 -0.04 3.20 3.49 2ux1G1 HIS 40 HD2 0.03 0.01 -0.39 -0.04 6.97 6.57 2ux1G1 HIS 40 HE1 -0.08 -0.00 -0.05 -0.04 7.75 7.58 2ux1G1 SER 41 H 0.15 0.44 -0.23 -0.55 8.46 8.27 2ux1G1 SER 41 HA 0.14 -0.02 0.41 -0.75 4.49 4.26 2ux1G1 SER 41 HB2 0.12 0.04 0.13 -0.04 3.95 4.21 2ux1G1 SER 41 HB3 0.07 0.16 0.17 -0.04 3.93 4.28 2ux1G1 ILE 42 H 0.02 0.60 -0.11 -0.55 8.25 8.22 2ux1G1 ILE 42 HA -0.01 0.01 0.48 -0.75 4.18 3.91 2ux1G1 ILE 42 HB -0.02 0.09 0.15 -0.04 1.89 2.06 2ux1G1 ILE 42 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 2ux1G1 ILE 42 HG13 0.00 0.29 0.03 -0.04 1.21 1.49 2ux1G1 ILE 42 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2ux1G1 ILE 42 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.69 2ux1G1 LEU 43 H -0.05 0.73 -0.04 -0.55 8.37 8.46 2ux1G1 LEU 43 HA -0.07 -0.03 0.47 -0.75 4.35 3.98 2ux1G1 LEU 43 HB2 -0.16 0.17 0.19 -0.04 1.64 1.80 2ux1G1 LEU 43 HB3 -0.14 -0.04 0.02 -0.04 1.64 1.43 2ux1G1 LEU 43 HG -0.00 0.06 0.04 -0.04 1.64 1.70 2ux1G1 LEU 43 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.85 2ux1G1 LEU 43 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 2ux1G1 HIS 44 H -0.18 0.62 -0.16 -0.55 8.41 8.15 2ux1G1 HIS 44 HA -0.53 0.02 0.50 -0.75 4.63 3.87 2ux1G1 HIS 44 HB2 -0.51 0.12 0.11 -0.04 3.26 2.95 2ux1G1 HIS 44 HB3 -0.62 0.04 0.03 -0.04 3.20 2.60 2ux1G1 HIS 44 HD2 -1.30 -0.07 0.14 -0.04 6.97 5.70 2ux1G1 HIS 44 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 2ux1G1 GLN 45 H -0.05 0.47 -0.20 -0.55 8.47 8.14 2ux1G1 GLN 45 HA 0.30 -0.01 0.53 -0.75 4.36 4.43 2ux1G1 GLN 45 HB2 0.10 0.03 0.14 -0.04 2.15 2.38 2ux1G1 GLN 45 HB3 0.03 0.18 0.23 -0.04 2.02 2.41 2ux1G1 GLN 45 HG2 0.03 -0.01 -0.22 -0.04 2.40 2.16 2ux1G1 GLN 45 HG3 0.10 -0.10 0.05 -0.04 2.39 2.40 2ux1G1 GLN 45 HE21 -0.05 0.53 0.08 -0.04 6.97 7.49 2ux1G1 GLN 45 HE22 0.02 -0.10 0.03 -0.04 7.69 7.60 2ux1G1 VAL 46 H 0.02 0.57 -0.06 -0.55 8.24 8.21 2ux1G1 VAL 46 HA 0.09 -0.01 0.41 -0.75 4.13 3.88 2ux1G1 VAL 46 HB -0.00 0.12 0.17 -0.04 2.12 2.37 2ux1G1 VAL 46 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2ux1G1 VAL 46 HG23 -0.04 0.06 0.04 -0.04 0.95 0.98 2ux1G1 HIS 47 H 0.06 0.48 -0.21 -0.55 8.41 8.20 2ux1G1 HIS 47 HA 0.03 -0.01 0.43 -0.75 4.63 4.32 2ux1G1 HIS 47 HB2 -0.24 0.00 0.14 -0.04 3.26 3.12 2ux1G1 HIS 47 HB3 -0.28 0.21 0.22 -0.04 3.20 3.30 2ux1G1 HIS 47 HD2 -0.19 0.02 -0.07 -0.04 6.97 6.68 2ux1G1 HIS 47 HE1 -0.68 -0.06 -0.09 -0.04 7.75 6.88 2ux1G1 TRP 48 H 0.22 0.40 -0.16 -0.55 7.97 7.88 2ux1G1 TRP 48 HA 0.09 0.05 0.52 -0.75 4.62 4.52 2ux1G1 TRP 48 HB2 0.05 0.05 0.17 -0.04 3.23 3.46 2ux1G1 TRP 48 HB3 -0.20 -0.06 0.01 -0.04 3.23 2.94 2ux1G1 TRP 48 HD1 0.21 0.01 -0.05 -0.04 7.22 7.35 2ux1G1 TRP 48 HE1 0.28 -0.04 -0.02 -0.04 10.20 10.38 2ux1G1 TRP 48 HE3 0.06 -0.02 -0.03 -0.04 7.59 7.57 2ux1G1 TRP 48 HZ2 -0.39 -0.03 -0.02 -0.04 7.44 6.96 2ux1G1 TRP 48 HZ3 -0.05 -0.03 -0.05 -0.04 7.13 6.97 2ux1G1 TRP 48 HH2 -0.23 -0.03 -0.03 -0.04 7.19 6.86 2ux1G1 TYR 49 H 0.36 0.57 -0.04 -0.55 8.29 8.64 2ux1G1 TYR 49 HA -0.03 0.07 0.39 -0.75 4.56 4.24 2ux1G1 TYR 49 HB2 -0.01 0.19 0.06 -0.04 3.06 3.26 2ux1G1 TYR 49 HB3 -0.16 0.03 -0.13 -0.04 2.98 2.69 2ux1G1 TYR 49 HD2 -0.70 0.08 -0.09 -0.04 7.15 6.40 2ux1G1 TYR 49 HE2 -0.23 0.00 -0.07 -0.04 6.85 6.51 2ux1G1 MET 50 H 0.29 0.28 -0.31 -0.55 8.47 8.18 2ux1G1 MET 50 HA 0.21 -0.04 0.38 -0.75 4.52 4.31 2ux1G1 MET 50 HB2 0.19 0.22 0.12 -0.04 2.15 2.64 2ux1G1 MET 50 HB3 0.35 0.07 0.07 -0.04 2.03 2.48 2ux1G1 MET 50 HG2 0.47 -0.07 -0.30 -0.04 2.63 2.69 2ux1G1 MET 50 HG3 0.19 -0.06 -0.05 -0.04 2.56 2.59 2ux1G1 MET 50 HE3 0.11 0.03 -0.21 -0.04 2.10 1.99 2ux1G1 ARG 51 H 0.18 0.26 0.28 -0.55 8.46 8.63 2ux1G1 ARG 51 HA 0.06 0.07 0.67 -0.75 4.34 4.39 2ux1G1 ARG 51 HB2 0.12 0.18 0.17 -0.04 1.90 2.32 2ux1G1 ARG 51 HB3 0.03 -0.14 0.08 -0.04 1.80 1.73 2ux1G1 ARG 51 HG2 -0.01 0.03 0.12 -0.04 1.67 1.77 2ux1G1 ARG 51 HG3 0.24 0.20 -0.18 -0.04 1.67 1.89 2ux1G1 ARG 51 HD2 0.06 0.03 0.03 -0.04 3.22 3.30 2ux1G1 ARG 51 HD3 -0.04 -0.10 0.04 -0.04 3.22 3.08 2ux1G1 GLY 52 H 0.03 0.13 0.16 -0.55 8.43 8.20 2ux1G1 GLY 52 HA2 0.04 0.03 0.38 -0.51 4.01 3.95 2ux1G1 GLY 52 HA3 0.07 0.19 0.94 -0.51 4.01 4.70 2ux1G1 ARG 53 H 0.06 0.16 0.19 -0.55 8.46 8.32 2ux1G1 ARG 53 HA 0.09 -0.01 0.52 -0.75 4.34 4.19 2ux1G1 ARG 53 HB2 0.06 0.02 0.20 -0.04 1.90 2.15 2ux1G1 ARG 53 HB3 0.07 0.05 0.08 -0.04 1.80 1.96 2ux1G1 ARG 53 HG2 0.04 -0.03 0.14 -0.04 1.67 1.78 2ux1G1 ARG 53 HG3 0.04 0.07 0.08 -0.04 1.67 1.82 2ux1G1 ARG 53 HD2 0.04 -0.05 0.02 -0.04 3.22 3.19 2ux1G1 ARG 53 HD3 0.03 0.05 0.05 -0.04 3.22 3.30 2ux1G1 GLY 54 H 0.14 0.09 0.26 -0.55 8.43 8.37 2ux1G1 GLY 54 HA2 0.17 0.02 0.39 -0.51 4.01 4.08 2ux1G1 GLY 54 HA3 0.30 0.29 0.86 -0.51 4.01 4.94 2ux1G1 PHE 55 H 0.30 0.52 0.04 -0.55 8.34 8.65 2ux1G1 PHE 55 HA 0.17 0.08 0.37 -0.75 4.62 4.49 2ux1G1 PHE 55 HB2 0.06 0.10 0.05 -0.04 3.15 3.32 2ux1G1 PHE 55 HB3 0.04 -0.09 0.16 -0.04 3.06 3.12 2ux1G1 PHE 55 HD2 0.02 -0.05 -0.21 -0.04 7.28 7.00 2ux1G1 PHE 55 HE2 -0.14 0.11 -0.01 -0.04 7.38 7.30 2ux1G1 PHE 55 HZ -0.66 0.03 0.01 -0.04 7.32 6.66 2ux1G1 MET 56 H 0.21 0.03 -0.17 -0.55 8.47 8.00 2ux1G1 MET 56 HA 0.00 0.12 0.22 -0.75 4.52 4.11 2ux1G1 MET 56 HB2 0.16 -0.04 0.10 -0.04 2.15 2.33 2ux1G1 MET 56 HB3 0.05 0.01 0.00 -0.04 2.03 2.04 2ux1G1 MET 56 HG2 0.06 0.00 0.03 -0.04 2.63 2.68 2ux1G1 MET 56 HG3 0.02 0.03 0.06 -0.04 2.56 2.63 2ux1G1 MET 56 HE3 0.16 -0.00 0.01 -0.04 2.10 2.23 2ux1G1 ILE 57 H -0.04 0.16 -0.41 -0.55 8.25 7.41 2ux1G1 ILE 57 HA -0.23 0.20 0.96 -0.75 4.18 4.36 2ux1G1 ILE 57 HB -0.22 -0.02 0.04 -0.04 1.89 1.64 2ux1G1 ILE 57 HG12 -0.54 -0.01 0.05 -0.04 1.49 0.95 2ux1G1 ILE 57 HG13 -0.46 -0.00 0.01 -0.04 1.21 0.71 2ux1G1 ILE 57 HG23 -0.26 -0.03 0.09 -0.04 0.93 0.70 2ux1G1 ILE 57 HD13 -1.73 0.01 -0.24 -0.04 0.88 -1.12 2ux1G1 TRP 58 H 0.03 0.50 0.10 -0.55 7.97 8.05 2ux1G1 TRP 58 HA -0.12 0.06 0.50 -0.75 4.62 4.30 2ux1G1 TRP 58 HB2 -0.05 0.06 0.02 -0.04 3.23 3.22 2ux1G1 TRP 58 HB3 -0.05 -0.02 -0.00 -0.04 3.23 3.11 2ux1G1 TRP 58 HD1 -0.00 0.04 0.01 -0.04 7.22 7.23 2ux1G1 TRP 58 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.16 2ux1G1 TRP 58 HE3 -0.08 -0.05 0.01 -0.04 7.59 7.42 2ux1G1 TRP 58 HZ2 -0.03 0.03 -0.01 -0.04 7.44 7.39 2ux1G1 TRP 58 HZ3 0.08 -0.01 -0.04 -0.04 7.13 7.12 2ux1G1 TRP 58 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 2ux1G1 HIS 59 H -0.16 0.69 0.05 -0.55 8.41 8.45 2ux1G1 HIS 59 HA -0.19 0.07 0.55 -0.75 4.63 4.31 2ux1G1 HIS 59 HB2 -1.40 -0.00 0.13 -0.04 3.26 1.95 2ux1G1 HIS 59 HB3 -0.78 0.03 0.11 -0.04 3.20 2.52 2ux1G1 HIS 59 HD2 -0.14 -0.03 -0.08 -0.04 6.97 6.68 2ux1G1 HIS 59 HE1 -0.48 -0.02 -0.08 -0.04 7.75 7.13 2ux1G1 PRO 60 HA -0.14 0.04 0.45 -0.51 4.44 4.27 2ux1G1 PRO 60 HB2 -0.15 0.08 -0.06 -0.04 2.28 2.10 2ux1G1 PRO 60 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 2ux1G1 PRO 60 HG2 -0.10 0.21 0.10 -0.04 2.03 2.20 2ux1G1 PRO 60 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.02 2ux1G1 PRO 60 HD2 -0.14 0.04 -0.49 -0.04 3.68 3.04 2ux1G1 PRO 60 HD3 -0.07 0.08 0.05 -0.04 3.65 3.67 2ux1G1 LYS 61 H -0.19 0.31 -0.44 -0.55 8.42 7.55 2ux1G1 LYS 61 HA -0.33 -0.01 0.42 -0.75 4.32 3.65 2ux1G1 LYS 61 HB2 -0.44 0.14 0.13 -0.04 1.87 1.66 2ux1G1 LYS 61 HB3 -0.07 0.09 0.14 -0.04 1.79 1.91 2ux1G1 LYS 61 HG2 -0.23 0.01 -0.02 -0.04 1.46 1.17 2ux1G1 LYS 61 HG3 -1.02 -0.05 -0.15 -0.04 1.46 0.20 2ux1G1 LYS 61 HD2 -0.49 -0.02 0.00 -0.04 1.69 1.14 2ux1G1 LYS 61 HD3 -0.47 -0.07 0.11 -0.04 1.68 1.21 2ux1G1 LYS 61 HE2 -0.38 0.05 0.01 -0.04 2.99 2.64 2ux1G1 LYS 61 HE3 -0.38 0.01 -0.01 -0.04 2.99 2.56 2ux1G1 MET 62 H -0.10 0.55 -0.20 -0.55 8.47 8.17 2ux1G1 MET 62 HA -0.08 -0.03 0.43 -0.75 4.52 4.08 2ux1G1 MET 62 HB2 -0.02 0.15 0.15 -0.04 2.15 2.39 2ux1G1 MET 62 HB3 -0.11 -0.00 0.07 -0.04 2.03 1.94 2ux1G1 MET 62 HG2 0.07 0.35 0.14 -0.04 2.63 3.15 2ux1G1 MET 62 HG3 0.05 -0.04 -0.04 -0.04 2.56 2.49 2ux1G1 MET 62 HE3 0.21 -0.02 -0.06 -0.04 2.10 2.19 2ux1G1 ASP 63 H -0.25 0.34 -0.27 -0.55 8.40 7.67 2ux1G1 ASP 63 HA -0.39 -0.01 0.48 -0.75 4.63 3.96 2ux1G1 ASP 63 HB2 -0.20 0.35 0.20 -0.04 2.71 3.01 2ux1G1 ASP 63 HB3 -0.19 -0.05 -0.05 -0.04 2.70 2.37 2ux1G1 GLU 64 H -0.24 0.40 -0.14 -0.55 8.60 8.08 2ux1G1 GLU 64 HA -0.10 0.01 0.51 -0.75 4.29 3.96 2ux1G1 GLU 64 HB2 -0.30 0.13 0.16 -0.04 2.09 2.04 2ux1G1 GLU 64 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.84 2ux1G1 GLU 64 HG2 -0.11 -0.04 0.02 -0.04 2.34 2.17 2ux1G1 GLU 64 HG3 -0.18 0.15 0.08 -0.04 2.34 2.34 2ux1G1 TYR 65 H -0.26 0.57 -0.03 -0.55 8.29 8.02 2ux1G1 TYR 65 HA -0.06 0.00 0.45 -0.75 4.56 4.20 2ux1G1 TYR 65 HB2 -0.02 0.12 0.16 -0.04 3.06 3.29 2ux1G1 TYR 65 HB3 0.19 -0.06 0.01 -0.04 2.98 3.09 2ux1G1 TYR 65 HD2 -0.14 -0.03 -0.04 -0.04 7.15 6.90 2ux1G1 TYR 65 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.57 2ux1G1 MET 66 H -0.08 0.74 -0.06 -0.55 8.47 8.52 2ux1G1 MET 66 HA -0.07 -0.04 0.42 -0.75 4.52 4.08 2ux1G1 MET 66 HB2 -0.30 0.10 0.19 -0.04 2.15 2.10 2ux1G1 MET 66 HB3 -0.29 -0.05 -0.00 -0.04 2.03 1.64 2ux1G1 MET 66 HG2 -0.61 -0.04 0.06 -0.04 2.63 2.00 2ux1G1 MET 66 HG3 -0.33 0.10 -0.00 -0.04 2.56 2.28 2ux1G1 MET 66 HE3 -0.87 0.03 -0.28 -0.04 2.10 0.94 2ux1G1 GLU 67 H -0.09 0.64 -0.12 -0.55 8.60 8.49 2ux1G1 GLU 67 HA -0.04 -0.02 0.45 -0.75 4.29 3.93 2ux1G1 GLU 68 H -0.03 0.54 -0.18 -0.55 8.60 8.39 2ux1G1 GLU 68 HA -0.22 -0.00 0.43 -0.75 4.29 3.74 2ux1G1 GLU 68 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 2ux1G1 GLU 68 HB3 0.02 0.12 0.18 -0.04 1.99 2.26 2ux1G1 GLU 68 HG2 -0.31 -0.03 -0.20 -0.04 2.34 1.76 2ux1G1 GLU 68 HG3 -0.31 -0.04 0.04 -0.04 2.34 1.98 2ux1G1 ILE 69 H 0.00 0.69 -0.03 -0.55 8.25 8.36 2ux1G1 ILE 69 HA 0.14 -0.03 0.50 -0.75 4.18 4.03 2ux1G1 ILE 69 HB 0.09 0.12 0.18 -0.04 1.89 2.24 2ux1G1 ILE 69 HG12 0.13 0.15 0.01 -0.04 1.49 1.74 2ux1G1 ILE 69 HG13 0.18 -0.04 -0.04 -0.04 1.21 1.27 2ux1G1 ILE 69 HG23 0.15 -0.04 -0.08 -0.04 0.93 0.92 2ux1G1 ILE 69 HD13 0.20 -0.03 -0.02 -0.04 0.88 0.99 2ux1G1 ASP 70 H 0.02 0.71 -0.06 -0.55 8.40 8.53 2ux1G1 ASP 70 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 2ux1G1 ASP 70 HB2 -0.01 0.12 0.12 -0.04 2.71 2.90 2ux1G1 ASP 70 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.60 2ux1G1 GLY 71 H -0.13 0.54 -0.23 -0.55 8.43 8.07 2ux1G1 GLY 71 HA2 -0.07 -0.02 0.48 -0.51 4.01 3.90 2ux1G1 GLY 71 HA3 -0.18 0.09 0.32 -0.51 4.01 3.73 2ux1G1 TYR 72 H -0.29 0.51 -0.08 -0.55 8.29 7.88 2ux1G1 TYR 72 HA -0.09 -0.00 0.50 -0.75 4.56 4.22 2ux1G1 TYR 72 HB2 0.04 0.13 0.18 -0.04 3.06 3.37 2ux1G1 TYR 72 HB3 -0.08 -0.07 0.02 -0.04 2.98 2.81 2ux1G1 TYR 72 HD2 -0.01 -0.03 -0.01 -0.04 7.15 7.06 2ux1G1 TYR 72 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 2ux1G1 LEU 73 H 0.09 0.69 -0.04 -0.55 8.37 8.57 2ux1G1 LEU 73 HA 0.05 -0.03 0.33 -0.75 4.35 3.95 2ux1G1 LEU 73 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 2ux1G1 LEU 73 HB3 0.00 0.13 0.21 -0.04 1.64 1.94 2ux1G1 LEU 73 HG -0.03 -0.00 -0.13 -0.04 1.64 1.43 2ux1G1 LEU 73 HD13 -0.08 -0.02 0.07 -0.04 0.93 0.86 2ux1G1 LEU 73 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.63 2ux1G1 ASP 74 H -0.00 0.66 -0.13 -0.55 8.40 8.38 2ux1G1 ASP 74 HA 0.00 0.00 0.34 -0.75 4.63 4.22 2ux1G1 ASP 74 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 2ux1G1 ASP 74 HB3 -0.02 0.06 0.12 -0.04 2.70 2.82 2ux1G1 GLU 75 H -0.00 0.56 -0.12 -0.55 8.60 8.48 2ux1G1 GLU 75 HA -0.03 0.00 0.36 -0.75 4.29 3.87 2ux1G1 GLU 75 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 2ux1G1 GLU 75 HB3 -0.01 0.08 0.16 -0.04 1.99 2.18 2ux1G1 GLU 75 HG2 -0.08 -0.06 -0.15 -0.04 2.34 2.01 2ux1G1 GLU 75 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 2ux1G1 MET 76 H -0.04 0.84 -0.03 -0.55 8.47 8.70 2ux1G1 MET 76 HA -0.15 -0.01 0.59 -0.75 4.52 4.19 2ux1G1 MET 76 HB2 -0.04 0.15 0.08 -0.04 2.15 2.29 2ux1G1 MET 76 HB3 -0.08 -0.03 0.03 -0.04 2.03 1.91 2ux1G1 MET 76 HG2 -0.55 -0.07 -0.00 -0.04 2.63 1.96 2ux1G1 MET 76 HG3 -0.30 -0.01 -0.02 -0.04 2.56 2.20 2ux1G1 MET 76 HE3 -1.06 -0.01 -0.08 -0.04 2.10 0.91 2ux1G1 SER 77 H -0.01 0.70 -0.07 -0.55 8.46 8.53 2ux1G1 SER 77 HA -0.00 -0.04 0.38 -0.75 4.49 4.07 2ux1G1 SER 77 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 2ux1G1 SER 77 HB3 0.02 0.11 0.18 -0.04 3.93 4.20 2ux1G1 GLU 78 H -0.02 0.70 -0.08 -0.55 8.60 8.66 2ux1G1 GLU 78 HA -0.01 0.01 0.41 -0.75 4.29 3.95 2ux1G1 GLU 78 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 2ux1G1 GLU 78 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.94 2ux1G1 GLU 78 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2ux1G1 GLU 78 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 2ux1G1 ARG 79 H -0.05 0.48 -0.31 -0.55 8.46 8.03 2ux1G1 ARG 79 HA -0.04 0.02 0.56 -0.75 4.34 4.12 2ux1G1 ARG 79 HB2 -0.08 0.10 0.14 -0.04 1.90 2.02 2ux1G1 ARG 79 HB3 -0.09 0.12 0.17 -0.04 1.80 1.97 2ux1G1 ARG 79 HG2 -0.10 -0.06 -0.04 -0.04 1.67 1.43 2ux1G1 ARG 79 HG3 -0.05 -0.04 -0.22 -0.04 1.67 1.32 2ux1G1 ARG 79 HD2 -0.04 0.03 0.08 -0.04 3.22 3.25 2ux1G1 ARG 79 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.11 2ux1G1 LEU 80 H -0.04 0.59 -0.10 -0.55 8.37 8.28 2ux1G1 LEU 80 HA -0.02 -0.05 0.47 -0.75 4.35 3.99 2ux1G1 LEU 80 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2ux1G1 LEU 80 HB3 -0.03 0.26 0.14 -0.04 1.64 1.97 2ux1G1 LEU 80 HG -0.04 -0.03 -0.37 -0.04 1.64 1.16 2ux1G1 LEU 80 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 2ux1G1 LEU 80 HD23 -0.11 0.00 -0.17 -0.04 0.89 0.57 2ux1G1 ILE 81 H -0.02 0.59 -0.10 -0.55 8.25 8.17 2ux1G1 ILE 81 HA -0.01 0.16 0.36 -0.75 4.18 3.94 2ux1G1 ILE 81 HB -0.01 0.09 0.16 -0.04 1.89 2.08 2ux1G1 ILE 81 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 2ux1G1 ILE 81 HG13 -0.01 0.05 0.03 -0.04 1.21 1.24 2ux1G1 ILE 81 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 2ux1G1 ILE 81 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 2ux1G1 THR 82 H -0.02 0.55 -0.14 -0.55 8.28 8.13 2ux1G1 THR 82 HA -0.01 0.02 0.42 -0.75 4.39 4.06 2ux1G1 THR 82 HB -0.02 0.08 0.17 -0.04 4.32 4.51 2ux1G1 THR 82 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 2ux1G1 LEU 83 H -0.02 0.41 -0.30 -0.55 8.37 7.91 2ux1G1 LEU 83 HA -0.01 0.06 0.60 -0.75 4.35 4.24 2ux1G1 LEU 83 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 2ux1G1 LEU 83 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.61 2ux1G1 LEU 83 HG -0.02 0.17 0.01 -0.04 1.64 1.76 2ux1G1 LEU 83 HD13 -0.00 -0.06 -0.03 -0.04 0.93 0.80 2ux1G1 LEU 83 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2ux1G1 GLY 84 H -0.01 0.45 -0.37 -0.55 8.43 7.95 2ux1G1 GLY 84 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 2ux1G1 GLY 84 HA3 -0.01 0.08 0.78 -0.51 4.01 4.35 2ux1G1 GLY 85 H -0.02 0.54 0.08 -0.55 8.43 8.48 2ux1G1 GLY 85 HA2 -0.02 0.08 0.44 -0.51 4.01 4.01 2ux1G1 GLY 85 HA3 -0.03 -0.09 0.18 -0.51 4.01 3.55 2ux1G1 ALA 86 H -0.05 0.13 -0.02 -0.55 8.40 7.91 2ux1G1 ALA 86 HA -0.01 0.23 0.74 -0.75 4.34 4.54 2ux1G1 ALA 86 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2ux1G1 PRO 87 HA -0.15 -0.04 0.43 -0.51 4.44 4.17 2ux1G1 PRO 87 HB2 0.08 0.19 -0.05 -0.04 2.28 2.47 2ux1G1 PRO 87 HB3 0.00 -0.01 0.10 -0.04 2.02 2.06 2ux1G1 PRO 87 HG2 0.04 0.02 0.00 -0.04 2.03 2.05 2ux1G1 PRO 87 HG3 0.02 0.05 -0.01 -0.04 2.03 2.05 2ux1G1 PRO 87 HD2 0.00 0.15 0.12 -0.04 3.68 3.91 2ux1G1 PRO 87 HD3 -0.02 0.11 -0.14 -0.04 3.65 3.56 2ux1G1 PHE 88 H -0.34 0.07 0.18 -0.55 8.34 7.71 2ux1G1 PHE 88 HA 0.03 0.03 0.57 -0.75 4.62 4.49 2ux1G1 PHE 88 HB2 0.36 0.01 0.02 -0.04 3.15 3.50 2ux1G1 PHE 88 HB3 0.13 -0.10 -0.07 -0.04 3.06 2.97 2ux1G1 PHE 88 HD2 0.12 0.01 0.04 -0.04 7.28 7.41 2ux1G1 PHE 88 HE2 0.08 0.02 -0.10 -0.04 7.38 7.33 2ux1G1 PHE 88 HZ 0.07 0.02 -0.00 -0.04 7.32 7.36 2ux1G1 SER 89 H 0.01 0.03 0.13 -0.55 8.46 8.09 2ux1G1 SER 89 HA 0.17 0.16 0.61 -0.75 4.49 4.67 2ux1G1 SER 89 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 2ux1G1 SER 89 HB3 0.10 0.14 -0.23 -0.04 3.93 3.91 2ux1G1 THR 90 H -0.67 0.14 0.12 -0.55 8.28 7.32 2ux1G1 THR 90 HA -0.26 0.27 0.76 -0.75 4.39 4.40 2ux1G1 THR 90 HB -0.15 -0.01 0.12 -0.04 4.32 4.24 2ux1G1 THR 90 HG23 -0.09 0.05 -0.15 -0.04 1.22 0.99 2ux1G1 LEU 91 H -0.15 0.26 0.13 -0.55 8.37 8.07 2ux1G1 LEU 91 HA 0.04 0.10 0.39 -0.75 4.35 4.12 2ux1G1 LEU 91 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 2ux1G1 LEU 91 HB3 0.06 0.07 0.06 -0.04 1.64 1.78 2ux1G1 LEU 91 HG 0.04 0.00 0.08 -0.04 1.64 1.72 2ux1G1 LEU 91 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 2ux1G1 LEU 91 HD23 0.21 0.00 -0.03 -0.04 0.89 1.04 2ux1G1 LYS 92 H -0.12 0.07 -0.20 -0.55 8.42 7.62 2ux1G1 LYS 92 HA -0.05 0.12 0.45 -0.75 4.32 4.09 2ux1G1 LYS 92 HB2 -0.05 0.03 0.08 -0.04 1.87 1.88 2ux1G1 LYS 92 HB3 -0.09 -0.07 0.06 -0.04 1.79 1.64 2ux1G1 LYS 92 HG2 -0.07 0.03 -0.28 -0.04 1.46 1.10 2ux1G1 LYS 92 HG3 -0.04 0.03 0.00 -0.04 1.46 1.41 2ux1G1 LYS 92 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2ux1G1 LYS 92 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 2ux1G1 LYS 92 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2ux1G1 LYS 92 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2ux1G1 GLU 93 H -0.24 0.01 -0.17 -0.55 8.60 7.66 2ux1G1 GLU 93 HA -0.25 0.12 0.43 -0.75 4.29 3.84 2ux1G1 GLU 93 HB2 -0.32 -0.14 0.21 -0.04 2.09 1.80 2ux1G1 GLU 93 HB3 -0.37 0.03 0.00 -0.04 1.99 1.61 2ux1G1 GLU 93 HG2 -0.15 0.10 0.05 -0.04 2.34 2.30 2ux1G1 GLU 93 HG3 -0.11 -0.01 0.03 -0.04 2.34 2.21 2ux1G1 PHE 94 H -0.36 0.53 -0.10 -0.55 8.34 7.87 2ux1G1 PHE 94 HA -0.05 -0.00 0.41 -0.75 4.62 4.23 2ux1G1 PHE 94 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 2ux1G1 PHE 94 HB3 0.03 0.06 0.01 -0.04 3.06 3.12 2ux1G1 PHE 94 HD2 0.07 -0.03 -0.16 -0.04 7.28 7.13 2ux1G1 PHE 94 HE2 0.11 0.10 -0.31 -0.04 7.38 7.24 2ux1G1 PHE 94 HZ 0.07 0.08 -0.16 -0.04 7.32 7.26 2ux1G1 SER 95 H 0.07 0.57 -0.04 -0.55 8.46 8.51 2ux1G1 SER 95 HA 0.05 0.02 0.34 -0.75 4.49 4.15 2ux1G1 SER 95 HB2 0.04 0.12 0.17 -0.04 3.95 4.24 2ux1G1 SER 95 HB3 0.00 0.03 0.08 -0.04 3.93 3.99 2ux1G1 GLU 96 H -0.05 0.38 -0.19 -0.55 8.60 8.19 2ux1G1 GLU 96 HA -0.02 0.09 0.48 -0.75 4.29 4.08 2ux1G1 GLU 96 HB2 -0.09 0.09 0.14 -0.04 2.09 2.18 2ux1G1 GLU 96 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.85 2ux1G1 GLU 96 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2ux1G1 GLU 96 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 2ux1G1 ASN 97 H -0.12 0.35 -0.13 -0.55 8.53 8.09 2ux1G1 ASN 97 HA -0.04 0.16 0.75 -0.75 4.76 4.88 2ux1G1 ASN 97 HB2 -0.34 0.07 0.14 -0.04 2.88 2.71 2ux1G1 ASN 97 HB3 -0.00 -0.11 0.10 -0.04 2.79 2.74 2ux1G1 ASN 97 HD21 -0.43 -0.10 0.03 -0.04 7.03 6.49 2ux1G1 ASN 97 HD22 -0.50 0.62 0.23 -0.04 7.74 8.05 2ux1G1 SER 98 H 0.01 0.37 -0.13 -0.55 8.46 8.16 2ux1G1 SER 98 HA 0.06 -0.08 0.47 -0.75 4.49 4.18 2ux1G1 SER 98 HB2 0.06 0.05 -0.11 -0.04 3.95 3.91 2ux1G1 SER 98 HB3 0.02 0.16 0.09 -0.04 3.93 4.16 2ux1G1 GLN 99 H -0.02 0.03 0.19 -0.55 8.47 8.12 2ux1G1 GLN 99 HA -0.04 0.23 0.64 -0.75 4.36 4.44 2ux1G1 GLN 99 HB2 -0.04 -0.08 0.08 -0.04 2.15 2.07 2ux1G1 GLN 99 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 2ux1G1 GLN 99 HG2 0.07 0.15 -0.08 -0.04 2.40 2.50 2ux1G1 GLN 99 HG3 0.18 -0.06 0.05 -0.04 2.39 2.51 2ux1G1 GLN 99 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 2ux1G1 GLN 99 HE22 0.03 0.12 -0.06 -0.04 7.69 7.75 2ux1G1 LEU 100 H -0.18 -0.05 -0.15 -0.55 8.37 7.44 2ux1G1 LEU 100 HA -0.26 0.12 0.68 -0.75 4.35 4.14 2ux1G1 LEU 100 HB2 -0.12 -0.03 -0.01 -0.04 1.64 1.44 2ux1G1 LEU 100 HB3 -0.13 0.04 -0.02 -0.04 1.64 1.49 2ux1G1 LEU 100 HG -0.67 -0.10 -0.03 -0.04 1.64 0.80 2ux1G1 LEU 100 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 2ux1G1 LEU 100 HD23 -0.30 0.02 0.02 -0.04 0.89 0.59 2ux1G1 LYS 101 H -0.10 0.14 0.13 -0.55 8.42 8.04 2ux1G1 LYS 101 HA -0.04 0.23 0.90 -0.75 4.32 4.65 2ux1G1 GLU 102 H -0.02 0.21 0.13 -0.55 8.60 8.38 2ux1G1 GLU 102 HA -0.02 0.15 0.90 -0.75 4.29 4.56 2ux1G1 GLU 102 HB2 0.00 -0.00 0.05 -0.04 2.09 2.11 2ux1G1 GLU 102 HB3 0.00 0.04 -0.07 -0.04 1.99 1.92 2ux1G1 GLU 102 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 2ux1G1 GLU 102 HG3 0.00 0.02 -0.18 -0.04 2.34 2.14 2ux1G1 VAL 103 H -0.03 0.22 0.15 -0.55 8.24 8.03 2ux1G1 VAL 103 HA -0.03 0.16 0.84 -0.75 4.13 4.35 2ux1G1 VAL 103 HB -0.05 0.05 0.03 -0.04 2.12 2.11 2ux1G1 VAL 103 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.72 2ux1G1 VAL 103 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.79 2ux1G1 LEU 104 H -0.05 0.11 0.10 -0.55 8.37 7.98 2ux1G1 LEU 104 HA -0.06 0.04 0.49 -0.75 4.35 4.07 2ux1G1 LEU 104 HB2 -0.05 -0.03 0.13 -0.04 1.64 1.65 2ux1G1 LEU 104 HB3 -0.08 0.12 -0.01 -0.04 1.64 1.64 2ux1G1 LEU 104 HG -0.02 0.01 0.04 -0.04 1.64 1.64 2ux1G1 LEU 104 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 2ux1G1 LEU 104 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2ux1G1 GLY 105 H -0.22 0.06 0.16 -0.55 8.43 7.89 2ux1G1 GLY 105 HA2 -0.63 0.05 0.38 -0.51 4.01 3.31 2ux1G1 GLY 105 HA3 -1.47 0.02 0.30 -0.51 4.01 2.35 2ux1G1 ASP 106 H -0.57 0.26 0.11 -0.55 8.40 7.64 2ux1G1 ASP 106 HA -0.13 0.09 0.81 -0.75 4.63 4.64 2ux1G1 ASP 106 HB2 -0.12 0.15 -0.20 -0.04 2.71 2.50 2ux1G1 ASP 106 HB3 -0.11 0.01 0.05 -0.04 2.70 2.61 2ux1G1 TYR 107 H 0.22 0.16 0.12 -0.55 8.29 8.24 2ux1G1 TYR 107 HA 0.23 0.41 0.61 -0.75 4.56 5.05 2ux1G1 TYR 107 HB2 0.10 -0.06 0.09 -0.04 3.06 3.15 2ux1G1 TYR 107 HB3 0.08 0.02 0.11 -0.04 2.98 3.15 2ux1G1 TYR 107 HD2 0.13 0.08 0.03 -0.04 7.15 7.36 2ux1G1 TYR 107 HE2 -0.03 0.09 -0.01 -0.04 6.85 6.86 2ux1G1 ASN 108 H 0.11 0.02 -0.39 -0.55 8.53 7.72 2ux1G1 ASN 108 HA 0.09 0.19 0.51 -0.75 4.76 4.80 2ux1G1 ASN 108 HB2 0.05 -0.00 0.08 -0.04 2.88 2.97 2ux1G1 ASN 108 HB3 0.04 0.01 0.14 -0.04 2.79 2.93 2ux1G1 ASN 108 HD21 0.10 0.03 -0.01 -0.04 7.03 7.11 2ux1G1 ASN 108 HD22 0.09 -0.02 0.02 -0.04 7.74 7.79 2ux1G1 VAL 109 H 0.07 0.39 -0.46 -0.55 8.24 7.70 2ux1G1 VAL 109 HA 0.01 0.08 0.78 -0.75 4.13 4.24 2ux1G1 VAL 109 HB 0.03 0.08 0.01 -0.04 2.12 2.20 2ux1G1 VAL 109 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.85 2ux1G1 VAL 109 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 2ux1G1 THR 110 H 0.00 0.09 0.13 -0.55 8.28 7.96 2ux1G1 THR 110 HA 0.02 0.22 0.58 -0.75 4.39 4.46 2ux1G1 THR 110 HB -0.00 -0.05 0.17 -0.04 4.32 4.40 2ux1G1 THR 110 HG23 0.01 0.05 0.06 -0.04 1.22 1.29 2ux1G1 ILE 111 H 0.02 0.20 0.23 -0.55 8.25 8.14 2ux1G1 ILE 111 HA -0.04 0.11 0.45 -0.75 4.18 3.95 2ux1G1 ILE 111 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2ux1G1 ILE 111 HG12 0.07 0.04 0.04 -0.04 1.49 1.60 2ux1G1 ILE 111 HG13 0.12 0.17 -0.26 -0.04 1.21 1.20 2ux1G1 ILE 111 HG23 -0.20 0.01 -0.17 -0.04 0.93 0.54 2ux1G1 ILE 111 HD13 0.13 -0.01 -0.19 -0.04 0.88 0.76 2ux1G1 GLU 112 H -0.04 0.10 -0.10 -0.55 8.60 8.00 2ux1G1 GLU 112 HA -0.12 0.12 0.34 -0.75 4.29 3.87 2ux1G1 GLU 112 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.00 2ux1G1 GLU 112 HB3 -0.05 0.08 -0.02 -0.04 1.99 1.96 2ux1G1 GLU 112 HG2 -0.02 0.09 0.04 -0.04 2.34 2.40 2ux1G1 GLU 112 HG3 -0.05 0.07 0.04 -0.04 2.34 2.36 2ux1G1 GLU 113 H -0.05 0.04 -0.41 -0.55 8.60 7.64 2ux1G1 GLU 113 HA -0.06 0.08 0.38 -0.75 4.29 3.93 2ux1G1 GLU 113 HB2 -0.03 0.08 0.12 -0.04 2.09 2.22 2ux1G1 GLU 113 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2ux1G1 GLU 113 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 2ux1G1 GLU 113 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.24 2ux1G1 GLN 114 H -0.07 0.58 -0.08 -0.55 8.47 8.35 2ux1G1 GLN 114 HA -0.08 0.02 0.48 -0.75 4.36 4.03 2ux1G1 GLN 114 HB2 -0.12 0.09 0.17 -0.04 2.15 2.25 2ux1G1 GLN 114 HB3 -0.07 -0.04 -0.00 -0.04 2.02 1.86 2ux1G1 GLN 114 HG2 -0.01 0.21 -0.12 -0.04 2.40 2.43 2ux1G1 GLN 114 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.27 2ux1G1 GLN 114 HE21 0.08 0.03 -0.12 -0.04 6.97 6.91 2ux1G1 GLN 114 HE22 0.10 0.04 -0.10 -0.04 7.69 7.69 2ux1G1 LEU 115 H -0.24 0.71 -0.05 -0.55 8.37 8.24 2ux1G1 LEU 115 HA -0.32 -0.01 0.43 -0.75 4.35 3.69 2ux1G1 LEU 115 HB2 -0.32 0.10 0.05 -0.04 1.64 1.42 2ux1G1 LEU 115 HB3 -0.46 -0.02 0.03 -0.04 1.64 1.15 2ux1G1 LEU 115 HG -0.57 0.16 -0.01 -0.04 1.64 1.18 2ux1G1 LEU 115 HD13 -1.10 -0.00 -0.06 -0.04 0.93 -0.27 2ux1G1 LEU 115 HD23 -1.02 -0.03 -0.06 -0.04 0.89 -0.26 2ux1G1 ALA 116 H -0.14 0.51 -0.22 -0.55 8.40 8.00 2ux1G1 ALA 116 HA -0.11 0.02 0.48 -0.75 4.34 3.98 2ux1G1 ALA 116 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 2ux1G1 ARG 117 H -0.11 0.47 -0.24 -0.55 8.46 8.02 2ux1G1 ARG 117 HA -0.08 0.01 0.51 -0.75 4.34 4.03 2ux1G1 ARG 117 HB2 -0.08 0.04 0.13 -0.04 1.90 1.96 2ux1G1 ARG 117 HB3 -0.10 0.16 0.19 -0.04 1.80 2.00 2ux1G1 ARG 117 HG2 -0.07 -0.01 -0.00 -0.04 1.67 1.55 2ux1G1 ARG 117 HG3 -0.09 -0.04 -0.16 -0.04 1.67 1.34 2ux1G1 ARG 117 HD2 -0.07 -0.07 0.15 -0.04 3.22 3.18 2ux1G1 ARG 117 HD3 -0.06 0.02 0.04 -0.04 3.22 3.17 2ux1G1 VAL 118 H -0.20 0.50 -0.05 -0.55 8.24 7.94 2ux1G1 VAL 118 HA -0.34 -0.02 0.41 -0.75 4.13 3.42 2ux1G1 VAL 118 HB -0.36 0.11 0.14 -0.04 2.12 1.97 2ux1G1 VAL 118 HG13 -0.93 -0.02 -0.07 -0.04 0.97 -0.09 2ux1G1 VAL 118 HG23 -0.18 0.06 0.03 -0.04 0.95 0.83 2ux1G1 VAL 119 H -0.23 0.70 -0.11 -0.55 8.24 8.06 2ux1G1 VAL 119 HA -0.12 -0.04 0.44 -0.75 4.13 3.66 2ux1G1 VAL 119 HB -0.08 0.14 0.14 -0.04 2.12 2.28 2ux1G1 VAL 119 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2ux1G1 VAL 119 HG23 -0.09 0.05 -0.01 -0.04 0.95 0.86 2ux1G1 GLU 120 H -0.09 0.54 -0.22 -0.55 8.60 8.28 2ux1G1 GLU 120 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2ux1G1 GLU 120 HB2 -0.06 0.20 0.25 -0.04 2.09 2.45 2ux1G1 GLU 120 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 2ux1G1 GLU 120 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 2ux1G1 GLU 120 HG3 -0.04 0.22 0.11 -0.04 2.34 2.59 2ux1G1 VAL 121 H -0.07 0.54 -0.04 -0.55 8.24 8.12 2ux1G1 VAL 121 HA 0.05 -0.01 0.49 -0.75 4.13 3.92 2ux1G1 VAL 121 HB -0.07 0.12 0.15 -0.04 2.12 2.28 2ux1G1 VAL 121 HG13 0.13 -0.03 -0.05 -0.04 0.97 0.98 2ux1G1 VAL 121 HG23 -0.05 0.04 0.05 -0.04 0.95 0.94 2ux1G1 PHE 122 H 0.06 0.64 -0.15 -0.55 8.34 8.34 2ux1G1 PHE 122 HA -0.03 -0.05 0.44 -0.75 4.62 4.22 2ux1G1 PHE 122 HB2 -0.04 0.15 0.18 -0.04 3.15 3.40 2ux1G1 PHE 122 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.96 2ux1G1 PHE 122 HD2 -0.07 -0.05 -0.15 -0.04 7.28 6.98 2ux1G1 PHE 122 HE2 -0.54 -0.02 -0.05 -0.04 7.38 6.73 2ux1G1 PHE 122 HZ -0.64 -0.04 -0.02 -0.04 7.32 6.58 2ux1G1 ARG 123 H 0.12 0.85 0.05 -0.55 8.46 8.92 2ux1G1 ARG 123 HA 0.04 -0.03 0.46 -0.75 4.34 4.05 2ux1G1 ARG 123 HB2 0.05 0.12 0.17 -0.04 1.90 2.19 2ux1G1 ARG 123 HB3 0.03 -0.06 0.04 -0.04 1.80 1.76 2ux1G1 ARG 123 HG2 0.05 -0.07 0.05 -0.04 1.67 1.66 2ux1G1 ARG 123 HG3 0.05 0.23 0.01 -0.04 1.67 1.91 2ux1G1 ARG 123 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2ux1G1 ARG 123 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2ux1G1 TYR 124 H 0.15 0.57 -0.21 -0.55 8.29 8.25 2ux1G1 TYR 124 HA -0.05 -0.01 0.45 -0.75 4.56 4.20 2ux1G1 TYR 124 HB2 -0.02 0.04 0.12 -0.04 3.06 3.15 2ux1G1 TYR 124 HB3 -0.02 0.15 0.21 -0.04 2.98 3.27 2ux1G1 TYR 124 HD2 -0.04 0.05 -0.09 -0.04 7.15 7.02 2ux1G1 TYR 124 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2ux1G1 LEU 125 H 0.07 0.65 -0.01 -0.55 8.37 8.54 2ux1G1 LEU 125 HA -0.47 -0.05 0.43 -0.75 4.35 3.51 2ux1G1 LEU 125 HB2 -0.16 0.11 0.19 -0.04 1.64 1.74 2ux1G1 LEU 125 HB3 -0.67 -0.07 -0.00 -0.04 1.64 0.86 2ux1G1 LEU 125 HG 0.13 0.21 0.08 -0.04 1.64 2.01 2ux1G1 LEU 125 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 2ux1G1 LEU 125 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 2ux1G1 ALA 126 H -0.17 0.76 -0.10 -0.55 8.40 8.34 2ux1G1 ALA 126 HA -0.11 -0.04 0.43 -0.75 4.34 3.86 2ux1G1 ALA 126 HB3 -0.05 0.02 0.08 -0.04 1.41 1.43 2ux1G1 ALA 127 H -0.21 0.57 -0.17 -0.55 8.40 8.06 2ux1G1 ALA 127 HA -0.12 -0.00 0.52 -0.75 4.34 3.98 2ux1G1 ALA 127 HB3 -0.19 0.04 0.13 -0.04 1.41 1.35 2ux1G1 LEU 128 H -0.50 0.69 0.00 -0.55 8.37 8.01 2ux1G1 LEU 128 HA -0.23 -0.00 0.49 -0.75 4.35 3.86 2ux1G1 LEU 128 HB2 -0.58 0.03 0.11 -0.04 1.64 1.15 2ux1G1 LEU 128 HB3 -0.50 0.14 0.20 -0.04 1.64 1.44 2ux1G1 LEU 128 HG 0.09 -0.03 -0.20 -0.04 1.64 1.46 2ux1G1 LEU 128 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2ux1G1 LEU 128 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 2ux1G1 PHE 129 H -0.29 0.74 -0.06 -0.55 8.34 8.18 2ux1G1 PHE 129 HA -0.11 -0.04 0.45 -0.75 4.62 4.17 2ux1G1 PHE 129 HB2 -0.03 0.09 0.13 -0.04 3.15 3.30 2ux1G1 PHE 129 HB3 0.13 0.03 0.10 -0.04 3.06 3.28 2ux1G1 PHE 129 HD2 0.06 -0.05 -0.20 -0.04 7.28 7.05 2ux1G1 PHE 129 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.18 2ux1G1 PHE 129 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 2ux1G1 GLN 130 H -0.02 0.52 -0.28 -0.55 8.47 8.14 2ux1G1 GLN 130 HA -0.00 -0.00 0.55 -0.75 4.36 4.15 2ux1G1 GLN 130 HB2 -0.06 0.04 0.14 -0.04 2.15 2.24 2ux1G1 GLN 130 HB3 -0.07 0.18 0.22 -0.04 2.02 2.32 2ux1G1 GLN 130 HG2 -0.05 -0.00 0.00 -0.04 2.40 2.31 2ux1G1 GLN 130 HG3 -0.03 -0.03 -0.18 -0.04 2.39 2.11 2ux1G1 GLN 130 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.84 2ux1G1 GLN 130 HE22 0.03 -0.03 0.01 -0.04 7.69 7.65 2ux1G1 LYS 131 H -0.10 0.58 -0.07 -0.55 8.42 8.28 2ux1G1 LYS 131 HA -0.06 0.01 0.51 -0.75 4.32 4.02 2ux1G1 LYS 131 HB2 -0.13 0.19 0.26 -0.04 1.87 2.15 2ux1G1 LYS 131 HB3 -0.09 -0.06 0.02 -0.04 1.79 1.61 2ux1G1 LYS 131 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 2ux1G1 LYS 131 HG3 -0.09 0.16 0.09 -0.04 1.46 1.58 2ux1G1 LYS 131 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 2ux1G1 LYS 131 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 2ux1G1 LYS 131 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2ux1G1 LYS 131 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2ux1G1 GLY 132 H -0.39 0.68 -0.03 -0.55 8.43 8.15 2ux1G1 GLY 132 HA2 -0.52 -0.05 0.39 -0.51 4.01 3.31 2ux1G1 GLY 132 HA3 -1.98 0.05 0.26 -0.51 4.01 1.83 2ux1G1 PHE 133 H -0.12 0.54 -0.32 -0.55 8.34 7.89 2ux1G1 PHE 133 HA 0.01 -0.02 0.50 -0.75 4.62 4.35 2ux1G1 PHE 133 HB2 0.01 0.05 0.10 -0.04 3.15 3.26 2ux1G1 PHE 133 HB3 -0.05 0.17 0.19 -0.04 3.06 3.33 2ux1G1 PHE 133 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 2ux1G1 PHE 133 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2ux1G1 PHE 133 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 2ux1G1 ASP 134 H 0.09 0.60 -0.04 -0.55 8.40 8.50 2ux1G1 ASP 134 HA 0.07 0.01 0.43 -0.75 4.63 4.38 2ux1G1 ASP 134 HB2 0.00 0.09 0.18 -0.04 2.71 2.95 2ux1G1 ASP 134 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2ux1G1 VAL 135 H -0.07 0.62 -0.07 -0.55 8.24 8.17 2ux1G1 VAL 135 HA -0.04 0.07 0.49 -0.75 4.13 3.89 2ux1G1 VAL 135 HB -0.08 0.02 0.03 -0.04 2.12 2.04 2ux1G1 VAL 135 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 2ux1G1 VAL 135 HG23 -0.04 0.07 -0.01 -0.04 0.95 0.92 2ux1G1 SER 136 H -0.09 0.61 -0.17 -0.55 8.46 8.26 2ux1G1 SER 136 HA -0.03 -0.10 0.37 -0.75 4.49 3.97 2ux1G1 SER 136 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 2ux1G1 SER 136 HB3 0.08 -0.04 0.06 -0.04 3.93 3.99 2ux1G1 ASP 137 H -0.20 0.47 -0.37 -0.55 8.40 7.76 2ux1G1 ASP 137 HA -0.16 -0.03 0.43 -0.75 4.63 4.11 2ux1G1 ASP 137 HB2 -0.44 0.15 0.13 -0.04 2.71 2.50 2ux1G1 ASP 137 HB3 -0.12 0.09 0.11 -0.04 2.70 2.74 2ux1G1 GLU 138 H -0.06 0.50 -0.01 -0.55 8.60 8.49 2ux1G1 GLU 138 HA -0.03 0.04 0.46 -0.75 4.29 4.01 2ux1G1 GLU 138 HB2 -0.02 0.04 0.17 -0.04 2.09 2.23 2ux1G1 GLU 138 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 2ux1G1 GLU 138 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2ux1G1 GLU 138 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 2ux1G1 GLU 139 H -0.04 0.42 -0.18 -0.55 8.60 8.25 2ux1G1 GLU 139 HA -0.02 0.07 0.52 -0.75 4.29 4.10 2ux1G1 GLU 139 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 2ux1G1 GLU 139 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 2ux1G1 GLU 139 HG2 -0.01 0.04 0.09 -0.04 2.34 2.41 2ux1G1 GLU 139 HG3 -0.02 0.14 0.09 -0.04 2.34 2.52 2ux1G1 GLY 140 H -0.05 0.30 -0.41 -0.55 8.43 7.72 2ux1G1 GLY 140 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 2ux1G1 GLY 140 HA3 -0.03 0.10 0.67 -0.51 4.01 4.24 2ux1G1 ASP 141 H -0.05 0.66 0.07 -0.55 8.40 8.54 2ux1G1 ASP 141 HA -0.03 0.14 0.73 -0.75 4.63 4.72 2ux1G1 ASP 141 HB2 -0.02 0.08 0.06 -0.04 2.71 2.80 2ux1G1 ASP 141 HB3 -0.02 -0.03 0.27 -0.04 2.70 2.88 2ux1G1 SER 142 H -0.04 0.41 0.03 -0.55 8.46 8.31 2ux1G1 SER 142 HA -0.08 0.08 0.20 -0.75 4.49 3.94 2ux1G1 SER 142 HB2 -0.03 0.01 0.04 -0.04 3.95 3.92 2ux1G1 SER 142 HB3 -0.04 0.10 0.04 -0.04 3.93 3.98 2ux1G1 VAL 143 H -0.03 0.13 -0.11 -0.55 8.24 7.67 2ux1G1 VAL 143 HA -0.03 0.13 0.56 -0.75 4.13 4.03 2ux1G1 VAL 143 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 2ux1G1 VAL 143 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.79 2ux1G1 VAL 143 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 2ux1G1 THR 144 H -0.03 0.12 -0.14 -0.55 8.28 7.68 2ux1G1 THR 144 HA -0.11 0.06 0.40 -0.75 4.39 3.99 2ux1G1 THR 144 HB 0.03 0.09 0.09 -0.04 4.32 4.49 2ux1G1 THR 144 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.24 2ux1G1 ASN 145 H -0.03 0.49 -0.23 -0.55 8.53 8.21 2ux1G1 ASN 145 HA -0.00 0.04 0.43 -0.75 4.76 4.47 2ux1G1 ASN 145 HB2 -0.18 0.08 -0.07 -0.04 2.88 2.66 2ux1G1 ASN 145 HB3 -0.12 0.13 0.09 -0.04 2.79 2.85 2ux1G1 ASN 145 HD21 -2.45 -0.01 0.01 -0.04 7.03 4.53 2ux1G1 ASN 145 HD22 -0.71 0.07 0.12 -0.04 7.74 7.18 2ux1G1 ASP 146 H -0.02 0.48 -0.19 -0.55 8.40 8.13 2ux1G1 ASP 146 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 2ux1G1 ASP 146 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 2ux1G1 ASP 146 HB3 -0.03 0.19 0.21 -0.04 2.70 3.03 2ux1G1 ILE 147 H -0.09 0.45 -0.17 -0.55 8.25 7.89 2ux1G1 ILE 147 HA -0.14 0.01 0.39 -0.75 4.18 3.68 2ux1G1 ILE 147 HB -0.37 0.13 0.15 -0.04 1.89 1.76 2ux1G1 ILE 147 HG12 -0.12 -0.03 -0.00 -0.04 1.49 1.30 2ux1G1 ILE 147 HG13 -0.11 0.14 0.05 -0.04 1.21 1.25 2ux1G1 ILE 147 HG23 -0.39 -0.01 -0.13 -0.04 0.93 0.35 2ux1G1 ILE 147 HD13 -0.14 -0.02 -0.07 -0.04 0.88 0.61 2ux1G1 PHE 148 H -0.07 0.52 -0.16 -0.55 8.34 8.08 2ux1G1 PHE 148 HA -0.41 -0.01 0.45 -0.75 4.62 3.91 2ux1G1 PHE 148 HB2 0.05 0.13 0.09 -0.04 3.15 3.38 2ux1G1 PHE 148 HB3 0.07 0.14 0.04 -0.04 3.06 3.27 2ux1G1 PHE 148 HD2 -0.16 0.04 -0.09 -0.04 7.28 7.04 2ux1G1 PHE 148 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 2ux1G1 PHE 148 HZ 0.02 -0.04 -0.27 -0.04 7.32 7.00 2ux1G1 ASN 149 H 0.22 0.57 -0.07 -0.55 8.53 8.69 2ux1G1 ASN 149 HA 0.05 0.01 0.46 -0.75 4.76 4.52 2ux1G1 ASN 149 HB2 0.39 0.14 0.12 -0.04 2.88 3.50 2ux1G1 ASN 149 HB3 0.11 0.05 0.09 -0.04 2.79 3.00 2ux1G1 ASN 149 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2ux1G1 ASN 149 HD22 0.09 0.01 -0.04 -0.04 7.74 7.77 2ux1G1 VAL 150 H -0.02 0.66 -0.09 -0.55 8.24 8.24 2ux1G1 VAL 150 HA -0.01 0.01 0.43 -0.75 4.13 3.81 2ux1G1 VAL 150 HB -0.05 0.13 0.16 -0.04 2.12 2.31 2ux1G1 VAL 150 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 2ux1G1 VAL 150 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 2ux1G1 ALA 151 H -0.28 0.49 -0.15 -0.55 8.40 7.91 2ux1G1 ALA 151 HA -0.49 0.02 0.46 -0.75 4.34 3.57 2ux1G1 ALA 151 HB3 -1.22 0.02 0.10 -0.04 1.41 0.27 2ux1G1 LYS 152 H -0.08 0.64 -0.10 -0.55 8.42 8.33 2ux1G1 LYS 152 HA 0.16 -0.04 0.43 -0.75 4.32 4.12 2ux1G1 LYS 152 HB2 0.15 0.06 0.08 -0.04 1.87 2.12 2ux1G1 LYS 152 HB3 0.00 0.08 0.14 -0.04 1.79 1.98 2ux1G1 LYS 152 HG2 -0.02 -0.03 -0.14 -0.04 1.46 1.23 2ux1G1 LYS 152 HG3 0.03 -0.05 0.09 -0.04 1.46 1.49 2ux1G1 LYS 152 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.53 2ux1G1 LYS 152 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.47 2ux1G1 LYS 152 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2ux1G1 LYS 152 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.82 2ux1G1 ALA 153 H -0.02 0.60 -0.20 -0.55 8.40 8.23 2ux1G1 ALA 153 HA -0.02 -0.00 0.45 -0.75 4.34 4.02 2ux1G1 ALA 153 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2ux1G1 SER 154 H -0.00 0.44 -0.11 -0.55 8.46 8.24 2ux1G1 SER 154 HA -0.09 0.04 0.39 -0.75 4.49 4.08 2ux1G1 SER 154 HB2 -0.07 -0.05 0.02 -0.04 3.95 3.81 2ux1G1 SER 154 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2ux1G1 ILE 155 H -0.01 0.56 -0.05 -0.55 8.25 8.19 2ux1G1 ILE 155 HA -0.14 0.00 0.48 -0.75 4.18 3.77 2ux1G1 ILE 155 HB -0.01 0.08 0.11 -0.04 1.89 2.03 2ux1G1 ILE 155 HG12 0.04 0.15 0.10 -0.04 1.49 1.75 2ux1G1 ILE 155 HG13 0.10 -0.04 -0.07 -0.04 1.21 1.16 2ux1G1 ILE 155 HG23 -0.23 -0.02 -0.07 -0.04 0.93 0.57 2ux1G1 ILE 155 HD13 -0.29 -0.02 -0.00 -0.04 0.88 0.53 2ux1G1 GLU 156 H -0.01 0.60 -0.18 -0.55 8.60 8.47 2ux1G1 GLU 156 HA 0.07 -0.00 0.51 -0.75 4.29 4.10 2ux1G1 GLU 156 HB2 0.01 0.20 0.17 -0.04 2.09 2.43 2ux1G1 GLU 156 HB3 0.04 -0.08 0.04 -0.04 1.99 1.94 2ux1G1 GLU 156 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 2ux1G1 GLU 156 HG3 0.00 0.10 0.11 -0.04 2.34 2.52 2ux1G1 LYS 157 H -0.00 0.41 -0.21 -0.55 8.42 8.06 2ux1G1 LYS 157 HA 0.33 0.00 0.48 -0.75 4.32 4.38 2ux1G1 LYS 157 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 2ux1G1 LYS 157 HB3 -0.12 0.12 0.16 -0.04 1.79 1.90 2ux1G1 LYS 157 HG2 0.22 -0.03 -0.09 -0.04 1.46 1.52 2ux1G1 LYS 157 HG3 0.51 -0.03 0.06 -0.04 1.46 1.95 2ux1G1 LYS 157 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2ux1G1 LYS 157 HD3 0.18 -0.02 -0.02 -0.04 1.68 1.78 2ux1G1 LYS 157 HE2 0.11 0.01 0.00 -0.04 2.99 3.08 2ux1G1 LYS 157 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 2ux1G1 HIS 158 H -0.11 0.56 -0.11 -0.55 8.41 8.21 2ux1G1 HIS 158 HA 0.11 -0.02 0.43 -0.75 4.63 4.39 2ux1G1 HIS 158 HB2 -0.02 0.16 0.18 -0.04 3.26 3.54 2ux1G1 HIS 158 HB3 0.14 -0.07 0.03 -0.04 3.20 3.25 2ux1G1 HIS 158 HD2 -0.23 -0.05 -0.09 -0.04 6.97 6.55 2ux1G1 HIS 158 HE1 0.18 -0.02 -0.04 -0.04 7.75 7.83 2ux1G1 ILE 159 H 0.20 0.49 -0.23 -0.55 8.25 8.16 2ux1G1 ILE 159 HA 0.17 -0.02 0.40 -0.75 4.18 3.97 2ux1G1 ILE 159 HB 0.14 0.10 0.16 -0.04 1.89 2.26 2ux1G1 ILE 159 HG12 0.19 -0.03 0.01 -0.04 1.49 1.62 2ux1G1 ILE 159 HG13 0.24 0.12 0.02 -0.04 1.21 1.55 2ux1G1 ILE 159 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 2ux1G1 ILE 159 HD13 0.09 -0.02 -0.25 -0.04 0.88 0.66 2ux1G1 TRP 160 H 0.32 0.52 -0.07 -0.55 7.97 8.19 2ux1G1 TRP 160 HA 0.05 -0.02 0.40 -0.75 4.62 4.29 2ux1G1 TRP 160 HB2 0.03 -0.07 0.12 -0.04 3.23 3.27 2ux1G1 TRP 160 HB3 0.04 0.14 0.20 -0.04 3.23 3.57 2ux1G1 TRP 160 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 2ux1G1 TRP 160 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.15 2ux1G1 TRP 160 HE3 0.03 0.05 0.09 -0.04 7.59 7.72 2ux1G1 TRP 160 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.39 2ux1G1 TRP 160 HZ3 0.03 -0.02 -0.00 -0.04 7.13 7.09 2ux1G1 TRP 160 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 2ux1G1 MET 161 H -0.16 0.47 -0.21 -0.55 8.47 8.03 2ux1G1 MET 161 HA -0.88 0.01 0.37 -0.75 4.52 3.27 2ux1G1 MET 161 HB2 -0.06 0.07 0.15 -0.04 2.15 2.27 2ux1G1 MET 161 HB3 -0.19 -0.06 0.01 -0.04 2.03 1.74 2ux1G1 MET 161 HG2 -1.51 -0.05 0.01 -0.04 2.63 1.04 2ux1G1 MET 161 HG3 -0.77 0.19 0.05 -0.04 2.56 1.99 2ux1G1 MET 161 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2ux1G1 LEU 162 H 0.05 0.75 0.01 -0.55 8.37 8.63 2ux1G1 LEU 162 HA 0.07 -0.04 0.43 -0.75 4.35 4.06 2ux1G1 LEU 162 HB2 0.02 0.12 0.15 -0.04 1.64 1.89 2ux1G1 LEU 162 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.43 2ux1G1 LEU 162 HG 0.21 -0.01 0.04 -0.04 1.64 1.84 2ux1G1 LEU 162 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.58 2ux1G1 LEU 162 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.66 2ux1G1 GLN 163 H 0.03 0.72 -0.11 -0.55 8.47 8.57 2ux1G1 GLN 163 HA 0.00 -0.04 0.34 -0.75 4.36 3.91 2ux1G1 GLN 163 HB2 0.12 0.09 -0.02 -0.04 2.15 2.29 2ux1G1 GLN 163 HB3 0.08 0.07 -0.42 -0.04 2.02 1.71 2ux1G1 GLN 163 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 2ux1G1 GLN 163 HG3 0.08 0.03 -0.02 -0.04 2.39 2.44 2ux1G1 GLN 163 HE21 0.02 -0.13 -0.06 -0.04 6.97 6.75 2ux1G1 GLN 163 HE22 0.05 0.57 -0.04 -0.04 7.69 8.23 2ux1G1 ALA 164 H -0.03 0.48 -0.27 -0.55 8.40 8.03 2ux1G1 ALA 164 HA 0.08 0.10 0.46 -0.75 4.34 4.23 2ux1G1 ALA 164 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2ux1G1 GLU 165 H 0.03 0.56 -0.04 -0.55 8.60 8.61 2ux1G1 GLU 165 HA 0.10 -0.02 0.49 -0.75 4.29 4.11 2ux1G1 GLU 165 HB2 0.32 -0.02 0.14 -0.04 2.09 2.49 2ux1G1 GLU 165 HB3 0.07 0.19 0.17 -0.04 1.99 2.38 2ux1G1 GLU 165 HG2 0.18 -0.06 -0.02 -0.04 2.34 2.40 2ux1G1 GLU 165 HG3 0.10 -0.00 -0.11 -0.04 2.34 2.28 2ux1G1 LEU 166 H -0.00 0.39 -0.43 -0.55 8.37 7.79 2ux1G1 LEU 166 HA -0.02 -0.01 0.48 -0.75 4.35 4.04 2ux1G1 LEU 166 HB2 -0.02 0.13 0.07 -0.04 1.64 1.78 2ux1G1 LEU 166 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 2ux1G1 LEU 166 HG -0.12 0.09 -0.04 -0.04 1.64 1.53 2ux1G1 LEU 166 HD13 -0.09 -0.04 -0.18 -0.04 0.93 0.58 2ux1G1 LEU 166 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 2ux1G1 GLY 167 H 0.03 0.42 -0.59 -0.55 8.43 7.74 2ux1G1 GLY 167 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 2ux1G1 GLY 167 HA3 0.03 -0.05 0.39 -0.51 4.01 3.88 2ux1G1 GLN 168 H 0.05 0.68 0.03 -0.55 8.47 8.69 2ux1G1 GLN 168 HA 0.04 0.09 0.85 -0.75 4.36 4.59 2ux1G1 GLN 168 HB2 0.03 0.02 -0.06 -0.04 2.15 2.09 2ux1G1 GLN 168 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2ux1G1 GLN 168 HG2 0.02 -0.02 -0.09 -0.04 2.40 2.26 2ux1G1 GLN 168 HG3 0.01 0.15 -0.47 -0.04 2.39 2.04 2ux1G1 GLN 168 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 2ux1G1 GLN 168 HE22 -0.01 0.11 -0.05 -0.04 7.69 7.70 2ux1G1 ALA 169 H 0.05 0.07 0.08 -0.55 8.40 8.06 2ux1G1 ALA 169 HA 0.11 0.15 0.63 -0.75 4.34 4.47 2ux1G1 ALA 169 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 2ux1G1 PRO 170 HA 0.14 0.16 0.31 -0.51 4.44 4.53 2ux1G1 PRO 170 HB2 0.08 -0.08 -0.03 -0.04 2.28 2.21 2ux1G1 PRO 170 HB3 0.18 0.03 -0.01 -0.04 2.02 2.17 2ux1G1 PRO 170 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 2ux1G1 PRO 170 HG3 0.37 0.08 0.09 -0.04 2.03 2.53 2ux1G1 PRO 170 HD2 0.06 0.03 0.18 -0.04 3.68 3.91 2ux1G1 PRO 170 HD3 0.15 0.16 0.21 -0.04 3.65 4.12 2ux1G1 LYS 171 H 0.05 0.02 -0.24 -0.55 8.42 7.69 2ux1G1 LYS 171 HA 0.02 -0.03 0.24 -0.75 4.32 3.80 2ux1G1 LYS 171 HB2 0.03 0.18 -0.06 -0.04 1.87 1.97 2ux1G1 LYS 171 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 2ux1G1 LYS 171 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 2ux1G1 LYS 171 HG3 0.03 -0.07 -0.28 -0.04 1.46 1.10 2ux1G1 LYS 171 HD2 0.02 0.06 -0.08 -0.04 1.69 1.65 2ux1G1 LYS 171 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2ux1G1 LYS 171 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2ux1G1 LYS 171 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2ux1G1 LEU 172 H 0.02 -0.04 -0.20 -0.55 8.37 7.61 2ux1G1 LEU 172 HA 0.02 0.25 0.35 -0.75 4.35 4.21 2ux1G1 LEU 172 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 2ux1G1 LEU 172 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 2ux1G1 LEU 172 HG 0.05 -0.06 -0.13 -0.04 1.64 1.45 2ux1G1 LEU 172 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2ux1G1 LEU 172 HD23 0.05 0.04 -0.08 -0.04 0.89 0.87