============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 44.771 21.993 40.543 -99.200 -91.000 TRP6 6 1.020 45.530 20.551 38.833 -99.200 -91.000 PHE 13 1.000 35.043 32.343 42.028 -99.200 -91.000 HIS 16 0.900 36.610 39.790 40.574 -99.200 -91.000 TYR 17 0.840 32.508 35.292 47.279 -99.200 -91.000 TYR 18 0.840 36.231 35.299 50.455 -99.200 -91.000 PHE 21 1.000 30.147 38.687 50.874 -99.200 -91.000 TYR 32 0.840 27.606 33.389 42.603 -99.200 -91.000 TRP 40 1.040 24.696 33.754 54.157 -99.200 -91.000 TRP6 40 1.020 26.678 34.417 53.059 -99.200 -91.000 PHE 45 1.000 19.028 31.973 49.780 -99.200 -91.000 PHE 60 1.000 27.857 42.732 54.167 -99.200 -91.000 HIS 65 0.900 35.206 37.931 54.153 -99.200 -91.000 HIS 72 0.900 42.307 27.043 45.306 -99.200 -91.000 PHE 98 1.000 35.274 32.842 56.110 -99.200 -91.000 HIS 99 0.900 32.334 25.414 56.350 -99.200 -91.000 PHE 102 1.000 33.707 30.697 46.904 -99.200 -91.000 TRP 111 1.040 38.612 28.723 34.717 -99.200 -91.000 TRP6 111 1.020 38.217 26.404 34.950 -99.200 -91.000 PHE 118 1.000 29.844 32.725 55.073 -99.200 -91.000 HIS 123 0.900 33.392 30.709 71.590 -99.200 -91.000 PHE 125 1.000 29.705 31.318 73.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u5oA1 GLY 2 HA2 -0.03 -0.02 0.12 -0.51 4.01 3.57 1u5oA1 GLY 2 HA3 -0.04 -0.03 0.16 -0.51 4.01 3.59 1u5oA1 ASP 3 H -0.09 0.25 -0.04 -0.55 8.40 7.98 1u5oA1 ASP 3 HA -0.06 0.00 0.24 -0.75 4.63 4.06 1u5oA1 ASP 3 HB2 -0.05 0.47 0.22 -0.04 2.71 3.31 1u5oA1 ASP 3 HB3 -0.07 -0.43 0.21 -0.04 2.70 2.38 1u5oA1 LYS 4 H -0.09 0.15 0.06 -0.55 8.42 7.99 1u5oA1 LYS 4 HA -0.13 0.11 0.58 -0.75 4.32 4.12 1u5oA1 LYS 4 HB2 -0.08 -0.02 0.13 -0.04 1.87 1.86 1u5oA1 LYS 4 HB3 -0.13 0.00 0.06 -0.04 1.79 1.68 1u5oA1 LYS 4 HG2 -0.12 0.02 0.01 -0.04 1.46 1.32 1u5oA1 LYS 4 HG3 -0.07 -0.00 0.03 -0.04 1.46 1.38 1u5oA1 LYS 4 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1u5oA1 LYS 4 HD3 -0.09 -0.02 -0.05 -0.04 1.68 1.48 1u5oA1 LYS 4 HE2 -0.12 -0.07 -0.21 -0.04 2.99 2.56 1u5oA1 LYS 4 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 1u5oA1 PRO 5 HA -0.67 0.07 0.37 -0.51 4.44 3.70 1u5oA1 PRO 5 HB2 -1.21 -0.13 0.06 -0.04 2.28 0.95 1u5oA1 PRO 5 HB3 -2.21 0.03 0.13 -0.04 2.02 -0.08 1u5oA1 PRO 5 HG2 -0.18 0.05 0.13 -0.04 2.03 1.99 1u5oA1 PRO 5 HG3 -0.33 0.12 0.16 -0.04 2.03 1.94 1u5oA1 PRO 5 HD2 -0.22 0.04 0.21 -0.04 3.68 3.67 1u5oA1 PRO 5 HD3 -0.17 0.32 0.40 -0.04 3.65 4.16 1u5oA1 ILE 6 H -0.62 0.20 0.17 -0.55 8.25 7.46 1u5oA1 ILE 6 HA -0.23 0.17 0.46 -0.75 4.18 3.82 1u5oA1 ILE 6 HB -0.11 0.11 0.12 -0.04 1.89 1.97 1u5oA1 ILE 6 HG12 -0.10 -0.07 -0.45 -0.04 1.49 0.83 1u5oA1 ILE 6 HG13 -0.05 0.02 0.02 -0.04 1.21 1.16 1u5oA1 ILE 6 HG23 -0.03 0.00 0.08 -0.04 0.93 0.93 1u5oA1 ILE 6 HD13 0.18 0.02 -0.06 -0.04 0.88 0.99 1u5oA1 TRP 7 H -0.50 0.16 -0.14 -0.55 7.97 6.94 1u5oA1 TRP 7 HA -0.35 0.08 0.37 -0.75 4.62 3.98 1u5oA1 TRP 7 HB2 -0.13 0.01 -0.13 -0.04 3.23 2.93 1u5oA1 TRP 7 HB3 -0.15 0.06 -0.02 -0.04 3.23 3.08 1u5oA1 TRP 7 HD1 0.00 0.03 -0.44 -0.04 7.22 6.77 1u5oA1 TRP 7 HE1 -0.00 0.10 0.04 -0.04 10.20 10.29 1u5oA1 TRP 7 HE3 -0.03 -0.01 0.02 -0.04 7.59 7.53 1u5oA1 TRP 7 HZ2 -0.01 0.06 0.07 -0.04 7.44 7.51 1u5oA1 TRP 7 HZ3 0.00 0.04 0.04 -0.04 7.13 7.17 1u5oA1 TRP 7 HH2 -0.00 0.05 0.05 -0.04 7.19 7.25 1u5oA1 GLU 8 H -0.49 0.27 -0.60 -0.55 8.60 7.24 1u5oA1 GLU 8 HA -0.32 0.07 0.58 -0.75 4.29 3.86 1u5oA1 GLU 8 HB2 -0.31 0.03 0.02 -0.04 2.09 1.79 1u5oA1 GLU 8 HB3 -0.15 0.05 -0.08 -0.04 1.99 1.77 1u5oA1 GLU 8 HG2 0.15 -0.00 0.08 -0.04 2.34 2.53 1u5oA1 GLU 8 HG3 0.23 -0.01 -0.00 -0.04 2.34 2.52 1u5oA1 GLN 9 H -0.26 0.26 -0.28 -0.55 8.47 7.65 1u5oA1 GLN 9 HA -0.14 0.12 0.58 -0.75 4.36 4.17 1u5oA1 GLN 9 HB2 -0.17 0.05 0.20 -0.04 2.15 2.19 1u5oA1 GLN 9 HB3 -0.11 -0.01 -0.05 -0.04 2.02 1.81 1u5oA1 GLN 9 HG2 -0.09 -0.02 0.00 -0.04 2.40 2.25 1u5oA1 GLN 9 HG3 -0.13 0.01 -0.08 -0.04 2.39 2.14 1u5oA1 GLN 9 HE21 -0.11 -0.04 -0.05 -0.04 6.97 6.72 1u5oA1 GLN 9 HE22 -0.15 0.18 -0.09 -0.04 7.69 7.59 1u5oA1 ILE 10 H -0.24 0.61 0.06 -0.55 8.25 8.12 1u5oA1 ILE 10 HA -0.17 0.09 0.33 -0.75 4.18 3.68 1u5oA1 ILE 10 HB -0.55 -0.03 0.04 -0.04 1.89 1.31 1u5oA1 ILE 10 HG12 -0.27 0.32 0.08 -0.04 1.49 1.58 1u5oA1 ILE 10 HG13 -0.61 -0.04 -0.08 -0.04 1.21 0.44 1u5oA1 ILE 10 HG23 -1.03 -0.00 -0.14 -0.04 0.93 -0.28 1u5oA1 ILE 10 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 1u5oA1 GLY 11 H -0.33 0.38 -0.34 -0.55 8.43 7.60 1u5oA1 GLY 11 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 1u5oA1 GLY 11 HA3 -0.45 0.15 0.23 -0.51 4.01 3.42 1u5oA1 SER 12 H -0.45 0.38 -0.20 -0.55 8.46 7.64 1u5oA1 SER 12 HA 0.17 -0.02 0.33 -0.75 4.49 4.22 1u5oA1 SER 12 HB2 0.05 -0.02 0.02 -0.04 3.95 3.95 1u5oA1 SER 12 HB3 0.08 0.00 0.09 -0.04 3.93 4.06 1u5oA1 SER 13 H -0.05 0.31 -0.72 -0.55 8.46 7.45 1u5oA1 SER 13 HA 0.03 0.01 0.41 -0.75 4.49 4.18 1u5oA1 SER 13 HB2 -0.03 0.18 0.09 -0.04 3.95 4.16 1u5oA1 SER 13 HB3 -0.01 0.12 0.07 -0.04 3.93 4.07 1u5oA1 PHE 14 H 0.13 0.45 -0.20 -0.55 8.34 8.17 1u5oA1 PHE 14 HA -0.01 0.08 0.54 -0.75 4.62 4.48 1u5oA1 PHE 14 HB2 -0.08 0.05 0.06 -0.04 3.15 3.15 1u5oA1 PHE 14 HB3 -0.10 0.05 0.15 -0.04 3.06 3.12 1u5oA1 PHE 14 HD2 -0.31 0.02 -0.13 -0.04 7.28 6.81 1u5oA1 PHE 14 HE2 -0.77 0.04 -0.02 -0.04 7.38 6.59 1u5oA1 PHE 14 HZ -0.32 0.04 -0.01 -0.04 7.32 6.99 1u5oA1 ILE 15 H 0.18 0.60 -0.00 -0.55 8.25 8.48 1u5oA1 ILE 15 HA -0.05 -0.01 0.29 -0.75 4.18 3.66 1u5oA1 ILE 15 HB 0.21 0.13 0.11 -0.04 1.89 2.30 1u5oA1 ILE 15 HG12 0.32 0.17 -0.08 -0.04 1.49 1.86 1u5oA1 ILE 15 HG13 0.33 -0.02 -0.13 -0.04 1.21 1.35 1u5oA1 ILE 15 HG23 0.47 -0.01 -0.19 -0.04 0.93 1.15 1u5oA1 ILE 15 HD13 0.39 -0.02 -0.13 -0.04 0.88 1.08 1u5oA1 GLN 16 H 0.11 0.61 -0.22 -0.55 8.47 8.41 1u5oA1 GLN 16 HA 0.14 -0.03 0.34 -0.75 4.36 4.06 1u5oA1 GLN 16 HB2 0.08 -0.02 0.08 -0.04 2.15 2.25 1u5oA1 GLN 16 HB3 0.07 0.11 0.14 -0.04 2.02 2.30 1u5oA1 GLN 16 HG2 0.06 0.02 -0.05 -0.04 2.40 2.40 1u5oA1 GLN 16 HG3 0.08 0.01 -0.63 -0.04 2.39 1.80 1u5oA1 GLN 16 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.95 1u5oA1 GLN 16 HE22 0.06 -0.04 -0.10 -0.04 7.69 7.57 1u5oA1 HIS 17 H 0.06 0.43 -0.25 -0.55 8.41 8.11 1u5oA1 HIS 17 HA -0.05 -0.01 0.42 -0.75 4.63 4.24 1u5oA1 HIS 17 HB2 -0.06 0.06 0.15 -0.04 3.26 3.36 1u5oA1 HIS 17 HB3 -0.21 0.09 0.14 -0.04 3.20 3.17 1u5oA1 HIS 17 HD2 -0.20 0.02 -0.13 -0.04 6.97 6.61 1u5oA1 HIS 17 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 1u5oA1 TYR 18 H -0.24 0.72 -0.22 -0.55 8.29 8.00 1u5oA1 TYR 18 HA -0.44 0.02 0.35 -0.75 4.56 3.74 1u5oA1 TYR 18 HB2 -1.10 -0.01 0.00 -0.04 3.06 1.91 1u5oA1 TYR 18 HB3 -0.72 0.06 0.12 -0.04 2.98 2.40 1u5oA1 TYR 18 HD2 -1.00 0.01 -0.16 -0.04 7.15 5.96 1u5oA1 TYR 18 HE2 -0.17 -0.01 -0.14 -0.04 6.85 6.49 1u5oA1 TYR 19 H 0.02 0.59 -0.03 -0.55 8.29 8.32 1u5oA1 TYR 19 HA -0.14 0.02 0.35 -0.75 4.56 4.04 1u5oA1 TYR 19 HB2 0.03 0.12 0.07 -0.04 3.06 3.23 1u5oA1 TYR 19 HB3 -0.05 -0.04 -0.08 -0.04 2.98 2.77 1u5oA1 TYR 19 HD2 -0.45 0.10 -0.10 -0.04 7.15 6.67 1u5oA1 TYR 19 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 1u5oA1 GLN 20 H 0.03 0.53 -0.14 -0.55 8.47 8.35 1u5oA1 GLN 20 HA 0.06 0.03 0.38 -0.75 4.36 4.07 1u5oA1 GLN 20 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1u5oA1 GLN 20 HB3 -0.10 0.07 0.12 -0.04 2.02 2.07 1u5oA1 GLN 20 HG2 -0.02 -0.03 -0.14 -0.04 2.40 2.17 1u5oA1 GLN 20 HG3 0.02 -0.02 0.01 -0.04 2.39 2.35 1u5oA1 GLN 20 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1u5oA1 GLN 20 HE22 -0.15 0.05 -0.07 -0.04 7.69 7.48 1u5oA1 LEU 21 H -0.25 0.52 -0.24 -0.55 8.37 7.86 1u5oA1 LEU 21 HA -0.14 -0.03 0.32 -0.75 4.35 3.74 1u5oA1 LEU 21 HB2 -0.43 0.36 0.16 -0.04 1.64 1.69 1u5oA1 LEU 21 HB3 -0.27 -0.04 -0.15 -0.04 1.64 1.15 1u5oA1 LEU 21 HG -0.17 -0.04 -0.03 -0.04 1.64 1.36 1u5oA1 LEU 21 HD13 -0.37 0.00 -0.02 -0.04 0.93 0.50 1u5oA1 LEU 21 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.46 1u5oA1 PHE 22 H -0.08 0.30 -0.53 -0.55 8.34 7.47 1u5oA1 PHE 22 HA -0.18 -0.02 0.38 -0.75 4.62 4.05 1u5oA1 PHE 22 HB2 -0.63 0.11 0.05 -0.04 3.15 2.64 1u5oA1 PHE 22 HB3 -0.11 0.10 0.03 -0.04 3.06 3.05 1u5oA1 PHE 22 HD2 -0.30 0.02 -0.15 -0.04 7.28 6.80 1u5oA1 PHE 22 HE2 -0.22 -0.03 -0.08 -0.04 7.38 7.01 1u5oA1 PHE 22 HZ -0.11 -0.02 -0.05 -0.04 7.32 7.10 1u5oA1 ALA 23 H 0.09 0.49 -0.31 -0.55 8.40 8.12 1u5oA1 ALA 23 HA 0.18 0.12 0.77 -0.75 4.34 4.66 1u5oA1 ALA 23 HB3 0.14 -0.01 0.10 -0.04 1.41 1.60 1u5oA1 ASN 24 H -0.01 0.17 -0.15 -0.55 8.53 7.99 1u5oA1 ASN 24 HA 0.00 0.24 1.07 -0.75 4.76 5.32 1u5oA1 ASN 24 HB2 -0.03 0.00 0.02 -0.04 2.88 2.83 1u5oA1 ASN 24 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1u5oA1 ASN 24 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.90 1u5oA1 ASN 24 HD22 -0.00 0.30 -0.04 -0.04 7.74 7.95 1u5oA1 ASP 25 H -0.08 0.48 -0.07 -0.55 8.40 8.18 1u5oA1 ASP 25 HA -0.09 0.07 0.43 -0.75 4.63 4.28 1u5oA1 ASP 25 HB2 -0.05 0.25 -0.11 -0.04 2.71 2.75 1u5oA1 ASP 25 HB3 -0.06 -0.04 0.02 -0.04 2.70 2.58 1u5oA1 ARG 26 H -0.16 0.27 0.05 -0.55 8.46 8.07 1u5oA1 ARG 26 HA -0.25 0.09 0.33 -0.75 4.34 3.77 1u5oA1 ARG 26 HB2 -0.25 0.04 0.01 -0.04 1.90 1.66 1u5oA1 ARG 26 HB3 -0.34 -0.02 -0.06 -0.04 1.80 1.34 1u5oA1 ARG 26 HG2 -0.46 0.06 0.11 -0.04 1.67 1.34 1u5oA1 ARG 26 HG3 -0.19 -0.00 0.05 -0.04 1.67 1.49 1u5oA1 ARG 26 HD2 -0.59 -0.09 0.03 -0.04 3.22 2.53 1u5oA1 ARG 26 HD3 0.75 0.00 0.03 -0.04 3.22 3.96 1u5oA1 THR 27 H -0.12 0.13 -0.33 -0.55 8.28 7.41 1u5oA1 THR 27 HA -0.09 0.09 0.35 -0.75 4.39 3.98 1u5oA1 THR 27 HB -0.07 -0.01 0.12 -0.04 4.32 4.31 1u5oA1 THR 27 HG23 -0.11 0.01 0.02 -0.04 1.22 1.10 1u5oA1 GLN 28 H -0.08 0.42 -0.78 -0.55 8.47 7.48 1u5oA1 GLN 28 HA -0.02 0.15 0.92 -0.75 4.36 4.66 1u5oA1 GLN 28 HB2 -0.06 0.33 0.08 -0.04 2.15 2.46 1u5oA1 GLN 28 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.98 1u5oA1 GLN 28 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1u5oA1 GLN 28 HG3 -0.03 -0.03 -0.18 -0.04 2.39 2.10 1u5oA1 GLN 28 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 1u5oA1 GLN 28 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1u5oA1 LEU 29 H -0.04 0.53 -0.03 -0.55 8.37 8.29 1u5oA1 LEU 29 HA 0.00 0.10 0.39 -0.75 4.35 4.09 1u5oA1 LEU 29 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 1u5oA1 LEU 29 HB3 0.33 -0.06 -0.06 -0.04 1.64 1.81 1u5oA1 LEU 29 HG -0.02 -0.00 -0.03 -0.04 1.64 1.54 1u5oA1 LEU 29 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.63 1u5oA1 LEU 29 HD23 -0.18 0.12 -0.03 -0.04 0.89 0.75 1u5oA1 GLY 30 H 0.06 0.15 -0.40 -0.55 8.43 7.70 1u5oA1 GLY 30 HA2 0.20 0.01 0.26 -0.51 4.01 3.97 1u5oA1 GLY 30 HA3 0.09 0.04 0.21 -0.51 4.01 3.83 1u5oA1 ALA 31 H 0.08 0.26 -0.39 -0.55 8.40 7.80 1u5oA1 ALA 31 HA 0.08 0.06 0.33 -0.75 4.34 4.06 1u5oA1 ALA 31 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1u5oA1 ILE 32 H 0.09 0.51 -0.34 -0.55 8.25 7.96 1u5oA1 ILE 32 HA 0.10 0.23 0.98 -0.75 4.18 4.74 1u5oA1 ILE 32 HB 0.18 -0.10 0.19 -0.04 1.89 2.12 1u5oA1 ILE 32 HG12 -0.08 0.28 0.07 -0.04 1.49 1.72 1u5oA1 ILE 32 HG13 -0.60 -0.04 -0.21 -0.04 1.21 0.32 1u5oA1 ILE 32 HG23 0.07 0.00 -0.11 -0.04 0.93 0.86 1u5oA1 ILE 32 HD13 -0.18 -0.02 -0.05 -0.04 0.88 0.59 1u5oA1 TYR 33 H 0.21 0.56 -0.07 -0.55 8.29 8.44 1u5oA1 TYR 33 HA 0.15 0.25 0.98 -0.75 4.56 5.19 1u5oA1 TYR 33 HB2 0.10 0.03 0.06 -0.04 3.06 3.22 1u5oA1 TYR 33 HB3 0.11 0.02 0.03 -0.04 2.98 3.10 1u5oA1 TYR 33 HD2 0.15 0.10 -0.19 -0.04 7.15 7.16 1u5oA1 TYR 33 HE2 0.24 -0.03 -0.21 -0.04 6.85 6.81 1u5oA1 ILE 34 H 0.21 0.28 0.10 -0.55 8.25 8.29 1u5oA1 ILE 34 HA 0.10 0.21 0.65 -0.75 4.18 4.38 1u5oA1 ILE 34 HB 0.06 -0.18 0.13 -0.04 1.89 1.86 1u5oA1 ILE 34 HG12 0.12 0.19 -0.06 -0.04 1.49 1.70 1u5oA1 ILE 34 HG13 0.10 -0.14 -0.38 -0.04 1.21 0.75 1u5oA1 ILE 34 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 1u5oA1 ILE 34 HD13 0.06 0.02 -0.10 -0.04 0.88 0.81 1u5oA1 ASP 35 H 0.06 0.17 0.15 -0.55 8.40 8.23 1u5oA1 ASP 35 HA 0.06 0.01 0.58 -0.75 4.63 4.52 1u5oA1 ASP 35 HB2 0.04 0.03 0.16 -0.04 2.71 2.89 1u5oA1 ASP 35 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 1u5oA1 ALA 36 H 0.05 0.08 -0.10 -0.55 8.40 7.89 1u5oA1 ALA 36 HA 0.04 0.14 0.69 -0.75 4.34 4.46 1u5oA1 ALA 36 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1u5oA1 SER 37 H 0.07 0.17 -0.67 -0.55 8.46 7.48 1u5oA1 SER 37 HA 0.11 0.25 0.66 -0.75 4.49 4.76 1u5oA1 SER 37 HB2 0.03 -0.03 -0.19 -0.04 3.95 3.71 1u5oA1 SER 37 HB3 0.12 -0.02 -0.06 -0.04 3.93 3.93 1u5oA1 CYS 38 H 0.13 0.37 0.18 -0.55 8.50 8.63 1u5oA1 CYS 38 HA 0.09 0.29 0.93 -0.75 4.58 5.14 1u5oA1 CYS 38 HB2 0.07 0.04 -0.15 -0.04 2.97 2.89 1u5oA1 CYS 38 HB3 0.09 -0.05 0.16 -0.04 2.97 3.13 1u5oA1 LEU 39 H 0.18 0.77 0.40 -0.55 8.37 9.17 1u5oA1 LEU 39 HA 0.20 0.36 1.15 -0.75 4.35 5.30 1u5oA1 LEU 39 HB2 0.11 -0.01 -0.09 -0.04 1.64 1.61 1u5oA1 LEU 39 HB3 0.14 -0.01 0.04 -0.04 1.64 1.77 1u5oA1 LEU 39 HG 0.34 -0.01 -0.42 -0.04 1.64 1.52 1u5oA1 LEU 39 HD13 0.48 -0.05 -0.15 -0.04 0.93 1.17 1u5oA1 LEU 39 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1u5oA1 THR 40 H 0.25 0.50 0.33 -0.55 8.28 8.81 1u5oA1 THR 40 HA 0.32 0.47 0.90 -0.75 4.39 5.32 1u5oA1 THR 40 HB 0.12 -0.11 0.19 -0.04 4.32 4.48 1u5oA1 THR 40 HG23 0.11 -0.03 -0.39 -0.04 1.22 0.87 1u5oA1 TRP 41 H 0.59 0.86 0.16 -0.55 7.97 9.02 1u5oA1 TRP 41 HA 0.29 0.14 0.96 -0.75 4.62 5.26 1u5oA1 TRP 41 HB2 0.12 -0.02 -0.07 -0.04 3.23 3.21 1u5oA1 TRP 41 HB3 0.23 0.05 0.14 -0.04 3.23 3.60 1u5oA1 TRP 41 HD1 0.17 0.01 -0.15 -0.04 7.22 7.21 1u5oA1 TRP 41 HE1 0.14 -0.00 -0.07 -0.04 10.20 10.23 1u5oA1 TRP 41 HE3 0.12 -0.03 -0.14 -0.04 7.59 7.50 1u5oA1 TRP 41 HZ2 -0.24 0.01 -0.08 -0.04 7.44 7.09 1u5oA1 TRP 41 HZ3 -0.06 -0.01 -0.11 -0.04 7.13 6.91 1u5oA1 TRP 41 HH2 -0.69 0.01 -0.09 -0.04 7.19 6.38 1u5oA1 GLU 42 H -0.08 0.58 0.26 -0.55 8.60 8.81 1u5oA1 GLU 42 HA -0.01 0.01 0.45 -0.75 4.29 3.98 1u5oA1 GLU 42 HB2 0.28 0.21 0.01 -0.04 2.09 2.55 1u5oA1 GLU 42 HB3 0.12 0.01 0.26 -0.04 1.99 2.34 1u5oA1 GLU 42 HG2 -0.12 -0.04 -0.07 -0.04 2.34 2.07 1u5oA1 GLU 42 HG3 0.16 0.05 0.00 -0.04 2.34 2.52 1u5oA1 GLY 43 H 0.07 0.13 -0.10 -0.55 8.43 7.98 1u5oA1 GLY 43 HA2 0.06 -0.01 0.28 -0.51 4.01 3.82 1u5oA1 GLY 43 HA3 0.06 0.13 0.44 -0.51 4.01 4.13 1u5oA1 GLN 44 H 0.23 0.38 -1.02 -0.55 8.47 7.51 1u5oA1 GLN 44 HA 0.04 0.11 0.87 -0.75 4.36 4.63 1u5oA1 GLN 44 HB2 0.29 0.21 0.10 -0.04 2.15 2.70 1u5oA1 GLN 44 HB3 0.34 -0.03 -0.03 -0.04 2.02 2.25 1u5oA1 GLN 44 HG2 -0.10 -0.02 0.07 -0.04 2.40 2.31 1u5oA1 GLN 44 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.39 1u5oA1 GLN 44 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1u5oA1 GLN 44 HE22 -0.24 0.02 0.02 -0.04 7.69 7.45 1u5oA1 GLN 45 H -0.07 0.14 0.22 -0.55 8.47 8.22 1u5oA1 GLN 45 HA 0.17 0.40 0.93 -0.75 4.36 5.11 1u5oA1 GLN 45 HB2 0.03 -0.02 0.04 -0.04 2.15 2.17 1u5oA1 GLN 45 HB3 -0.05 -0.03 0.13 -0.04 2.02 2.03 1u5oA1 GLN 45 HG2 0.00 -0.05 -0.26 -0.04 2.40 2.05 1u5oA1 GLN 45 HG3 0.08 0.03 -0.00 -0.04 2.39 2.45 1u5oA1 GLN 45 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.89 1u5oA1 GLN 45 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 1u5oA1 PHE 46 H 0.26 0.54 0.42 -0.55 8.34 9.02 1u5oA1 PHE 46 HA 0.03 0.10 0.79 -0.75 4.62 4.79 1u5oA1 PHE 46 HB2 0.04 -0.09 0.03 -0.04 3.15 3.08 1u5oA1 PHE 46 HB3 0.01 0.01 -0.17 -0.04 3.06 2.86 1u5oA1 PHE 46 HD2 0.07 0.05 -0.14 -0.04 7.28 7.22 1u5oA1 PHE 46 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.38 1u5oA1 PHE 46 HZ 0.07 -0.00 -0.04 -0.04 7.32 7.30 1u5oA1 GLN 47 H 0.09 0.17 0.16 -0.55 8.47 8.34 1u5oA1 GLN 47 HA 0.07 0.31 1.13 -0.75 4.36 5.12 1u5oA1 GLN 47 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 1u5oA1 GLN 47 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1u5oA1 GLN 47 HG2 0.05 0.08 -0.06 -0.04 2.40 2.43 1u5oA1 GLN 47 HG3 0.03 -0.08 -0.22 -0.04 2.39 2.08 1u5oA1 GLN 47 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1u5oA1 GLN 47 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 1u5oA1 GLY 48 H 0.05 0.58 0.18 -0.55 8.43 8.70 1u5oA1 GLY 48 HA2 0.03 0.45 0.65 -0.51 4.01 4.63 1u5oA1 GLY 48 HA3 0.03 0.00 0.57 -0.51 4.01 4.11 1u5oA1 LYS 49 H 0.03 0.28 0.33 -0.55 8.42 8.51 1u5oA1 LYS 49 HA -0.04 0.10 0.36 -0.75 4.32 3.99 1u5oA1 LYS 49 HB2 0.07 0.20 -0.02 -0.04 1.87 2.07 1u5oA1 LYS 49 HB3 0.03 -0.14 0.17 -0.04 1.79 1.82 1u5oA1 LYS 49 HG2 0.03 -0.11 -0.26 -0.04 1.46 1.08 1u5oA1 LYS 49 HG3 0.11 0.15 -0.03 -0.04 1.46 1.65 1u5oA1 LYS 49 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 1u5oA1 LYS 49 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.58 1u5oA1 LYS 49 HE2 0.07 -0.13 -0.23 -0.04 2.99 2.66 1u5oA1 LYS 49 HE3 0.06 -0.07 -0.07 -0.04 2.99 2.87 1u5oA1 ALA 50 H 0.01 0.11 0.02 -0.55 8.40 8.00 1u5oA1 ALA 50 HA -0.01 0.04 0.38 -0.75 4.34 4.00 1u5oA1 ALA 50 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1u5oA1 ALA 51 H 0.02 0.21 -0.28 -0.55 8.40 7.81 1u5oA1 ALA 51 HA 0.04 0.03 0.40 -0.75 4.34 4.05 1u5oA1 ALA 51 HB3 0.14 0.08 0.07 -0.04 1.41 1.66 1u5oA1 ILE 52 H -0.05 0.48 -0.45 -0.55 8.25 7.69 1u5oA1 ILE 52 HA -0.19 0.05 0.44 -0.75 4.18 3.72 1u5oA1 ILE 52 HB -0.24 0.15 0.11 -0.04 1.89 1.87 1u5oA1 ILE 52 HG12 -0.05 -0.08 -0.21 -0.04 1.49 1.11 1u5oA1 ILE 52 HG13 -0.03 0.21 -0.31 -0.04 1.21 1.04 1u5oA1 ILE 52 HG23 -0.53 -0.02 -0.27 -0.04 0.93 0.07 1u5oA1 ILE 52 HD13 -0.22 -0.04 -0.42 -0.04 0.88 0.16 1u5oA1 VAL 53 H -0.09 0.49 0.01 -0.55 8.24 8.10 1u5oA1 VAL 53 HA -0.08 0.03 0.28 -0.75 4.13 3.61 1u5oA1 VAL 53 HB -0.04 0.04 0.08 -0.04 2.12 2.16 1u5oA1 VAL 53 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1u5oA1 VAL 53 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 1u5oA1 GLU 54 H -0.08 0.50 -0.16 -0.55 8.60 8.32 1u5oA1 GLU 54 HA -0.09 0.01 0.31 -0.75 4.29 3.76 1u5oA1 GLU 54 HB2 -0.04 0.03 0.08 -0.04 2.09 2.13 1u5oA1 GLU 54 HB3 -0.05 0.03 0.06 -0.04 1.99 1.99 1u5oA1 GLU 54 HG2 -0.05 -0.01 -0.10 -0.04 2.34 2.14 1u5oA1 GLU 54 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.19 1u5oA1 LYS 55 H -0.21 0.42 -0.30 -0.55 8.42 7.78 1u5oA1 LYS 55 HA -0.24 -0.01 0.36 -0.75 4.32 3.67 1u5oA1 LYS 55 HB2 -0.84 0.03 0.14 -0.04 1.87 1.16 1u5oA1 LYS 55 HB3 -0.65 0.11 0.19 -0.04 1.79 1.39 1u5oA1 LYS 55 HG2 -1.60 -0.03 -0.07 -0.04 1.46 -0.28 1u5oA1 LYS 55 HG3 -0.76 -0.01 -0.30 -0.04 1.46 0.34 1u5oA1 LYS 55 HD2 -0.31 -0.02 0.03 -0.04 1.69 1.35 1u5oA1 LYS 55 HD3 -0.24 -0.01 -0.00 -0.04 1.68 1.39 1u5oA1 LYS 55 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 1u5oA1 LYS 55 HE3 -0.51 -0.03 -0.09 -0.04 2.99 2.32 1u5oA1 LEU 56 H -0.32 0.60 -0.18 -0.55 8.37 7.93 1u5oA1 LEU 56 HA -0.50 -0.03 0.37 -0.75 4.35 3.44 1u5oA1 LEU 56 HB2 -0.20 0.13 0.07 -0.04 1.64 1.59 1u5oA1 LEU 56 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.25 1u5oA1 LEU 56 HG -0.23 0.29 0.00 -0.04 1.64 1.67 1u5oA1 LEU 56 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.88 1u5oA1 LEU 56 HD23 -0.46 -0.03 -0.09 -0.04 0.89 0.27 1u5oA1 SER 57 H -0.20 0.52 -0.24 -0.55 8.46 7.99 1u5oA1 SER 57 HA -0.22 -0.04 0.39 -0.75 4.49 3.87 1u5oA1 SER 57 HB2 -0.13 0.12 0.08 -0.04 3.95 3.98 1u5oA1 SER 57 HB3 -0.13 -0.08 0.03 -0.04 3.93 3.70 1u5oA1 SER 58 H -0.19 0.42 -0.35 -0.55 8.46 7.79 1u5oA1 SER 58 HA -0.14 0.14 0.68 -0.75 4.49 4.42 1u5oA1 SER 58 HB2 -0.07 -0.09 0.10 -0.04 3.95 3.84 1u5oA1 SER 58 HB3 -0.10 -0.03 0.03 -0.04 3.93 3.79 1u5oA1 LEU 59 H -0.20 0.28 -0.26 -0.55 8.37 7.64 1u5oA1 LEU 59 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1u5oA1 LEU 59 HB2 0.17 0.11 0.14 -0.04 1.64 2.02 1u5oA1 LEU 59 HB3 0.41 -0.11 0.00 -0.04 1.64 1.90 1u5oA1 LEU 59 HG -0.37 0.13 0.07 -0.04 1.64 1.43 1u5oA1 LEU 59 HD13 -0.45 -0.02 -0.01 -0.04 0.93 0.41 1u5oA1 LEU 59 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 1u5oA1 PRO 60 HA -0.07 0.14 0.34 -0.51 4.44 4.33 1u5oA1 PRO 60 HB2 0.04 -0.04 0.17 -0.04 2.28 2.41 1u5oA1 PRO 60 HB3 0.01 0.03 0.16 -0.04 2.02 2.18 1u5oA1 PRO 60 HG2 0.12 -0.02 -0.02 -0.04 2.03 2.07 1u5oA1 PRO 60 HG3 0.08 -0.00 0.08 -0.04 2.03 2.14 1u5oA1 PRO 60 HD2 0.10 0.00 0.21 -0.04 3.68 3.94 1u5oA1 PRO 60 HD3 0.02 0.21 0.25 -0.04 3.65 4.10 1u5oA1 PHE 61 H -0.05 0.36 -0.60 -0.55 8.34 7.49 1u5oA1 PHE 61 HA 0.02 0.07 0.65 -0.75 4.62 4.61 1u5oA1 PHE 61 HB2 0.04 -0.08 -0.06 -0.04 3.15 3.01 1u5oA1 PHE 61 HB3 0.06 -0.05 -0.10 -0.04 3.06 2.93 1u5oA1 PHE 61 HD2 0.02 -0.12 -0.40 -0.04 7.28 6.74 1u5oA1 PHE 61 HE2 -0.14 0.04 -0.06 -0.04 7.38 7.18 1u5oA1 PHE 61 HZ -0.48 0.04 0.01 -0.04 7.32 6.85 1u5oA1 GLN 62 H 0.19 -0.03 0.13 -0.55 8.47 8.21 1u5oA1 GLN 62 HA -0.11 0.27 0.93 -0.75 4.36 4.69 1u5oA1 GLN 62 HB2 0.04 -0.10 0.14 -0.04 2.15 2.19 1u5oA1 GLN 62 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1u5oA1 GLN 62 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 1u5oA1 GLN 62 HG3 -0.05 0.07 -0.36 -0.04 2.39 2.02 1u5oA1 GLN 62 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1u5oA1 GLN 62 HE22 -0.01 0.09 -0.06 -0.04 7.69 7.67 1u5oA1 LYS 63 H 0.13 0.02 0.22 -0.55 8.42 8.25 1u5oA1 LYS 63 HA 0.13 0.31 1.03 -0.75 4.32 5.04 1u5oA1 LYS 63 HB2 0.06 -0.11 0.20 -0.04 1.87 1.98 1u5oA1 LYS 63 HB3 0.06 0.07 0.09 -0.04 1.79 1.97 1u5oA1 LYS 63 HG2 0.05 0.16 -0.03 -0.04 1.46 1.59 1u5oA1 LYS 63 HG3 0.04 -0.09 -0.13 -0.04 1.46 1.23 1u5oA1 LYS 63 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1u5oA1 LYS 63 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1u5oA1 LYS 63 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 1u5oA1 LYS 63 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1u5oA1 ILE 64 H 0.12 0.35 0.22 -0.55 8.25 8.39 1u5oA1 ILE 64 HA -0.04 0.24 1.00 -0.75 4.18 4.63 1u5oA1 ILE 64 HB -0.28 -0.02 -0.18 -0.04 1.89 1.37 1u5oA1 ILE 64 HG12 -0.20 -0.02 -0.27 -0.04 1.49 0.96 1u5oA1 ILE 64 HG13 -0.31 -0.10 0.05 -0.04 1.21 0.81 1u5oA1 ILE 64 HG23 0.14 0.03 -0.13 -0.04 0.93 0.93 1u5oA1 ILE 64 HD13 -0.26 -0.01 -0.13 -0.04 0.88 0.44 1u5oA1 GLN 65 H -0.21 0.27 0.24 -0.55 8.47 8.22 1u5oA1 GLN 65 HA 0.01 0.16 0.84 -0.75 4.36 4.62 1u5oA1 GLN 65 HB2 -0.02 0.02 -0.17 -0.04 2.15 1.94 1u5oA1 GLN 65 HB3 -0.06 -0.07 0.03 -0.04 2.02 1.88 1u5oA1 GLN 65 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 1u5oA1 GLN 65 HG3 0.02 0.04 0.09 -0.04 2.39 2.50 1u5oA1 GLN 65 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1u5oA1 GLN 65 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1u5oA1 HIS 66 H 0.08 0.23 0.17 -0.55 8.41 8.35 1u5oA1 HIS 66 HA -0.03 0.32 1.09 -0.75 4.63 5.27 1u5oA1 HIS 66 HB2 -0.14 -0.01 -0.04 -0.04 3.26 3.03 1u5oA1 HIS 66 HB3 -0.24 -0.05 -0.08 -0.04 3.20 2.78 1u5oA1 HIS 66 HD2 0.06 0.04 -0.31 -0.04 6.97 6.71 1u5oA1 HIS 66 HE1 -0.44 -0.01 -0.17 -0.04 7.75 7.09 1u5oA1 SER 67 H 0.15 0.48 0.19 -0.55 8.46 8.73 1u5oA1 SER 67 HA 0.03 0.15 0.79 -0.75 4.49 4.71 1u5oA1 SER 67 HB2 0.02 0.03 0.00 -0.04 3.95 3.96 1u5oA1 SER 67 HB3 0.03 0.05 -0.06 -0.04 3.93 3.91 1u5oA1 ILE 68 H 0.01 0.19 0.00 -0.55 8.25 7.90 1u5oA1 ILE 68 HA -0.03 0.01 0.49 -0.75 4.18 3.90 1u5oA1 ILE 68 HB 0.02 0.03 0.11 -0.04 1.89 2.01 1u5oA1 ILE 68 HG12 -0.05 -0.01 -0.04 -0.04 1.49 1.35 1u5oA1 ILE 68 HG13 0.06 0.02 -0.07 -0.04 1.21 1.18 1u5oA1 ILE 68 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 1u5oA1 ILE 68 HD13 -0.21 -0.00 -0.13 -0.04 0.88 0.50 1u5oA1 THR 69 H -0.08 0.29 0.60 -0.55 8.28 8.55 1u5oA1 THR 69 HA -0.02 0.09 0.63 -0.75 4.39 4.33 1u5oA1 THR 69 HB -0.09 0.16 0.13 -0.04 4.32 4.48 1u5oA1 THR 69 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 1u5oA1 ALA 70 H -0.07 0.49 0.35 -0.55 8.40 8.62 1u5oA1 ALA 70 HA -0.02 0.12 0.60 -0.75 4.34 4.29 1u5oA1 ALA 70 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 1u5oA1 GLN 71 H -0.02 0.26 0.12 -0.55 8.47 8.29 1u5oA1 GLN 71 HA -0.09 0.36 0.87 -0.75 4.36 4.75 1u5oA1 GLN 71 HB2 -0.06 -0.01 -0.03 -0.04 2.15 2.01 1u5oA1 GLN 71 HB3 0.04 0.02 -0.06 -0.04 2.02 1.99 1u5oA1 GLN 71 HG2 0.06 -0.01 -0.06 -0.04 2.40 2.35 1u5oA1 GLN 71 HG3 0.13 0.00 0.10 -0.04 2.39 2.58 1u5oA1 GLN 71 HE21 0.12 0.02 -0.02 -0.04 6.97 7.04 1u5oA1 GLN 71 HE22 0.09 0.04 -0.09 -0.04 7.69 7.68 1u5oA1 ASP 72 H -0.19 0.55 0.35 -0.55 8.40 8.56 1u5oA1 ASP 72 HA -0.08 0.17 1.02 -0.75 4.63 4.99 1u5oA1 ASP 72 HB2 -0.10 -0.04 0.16 -0.04 2.71 2.69 1u5oA1 ASP 72 HB3 -0.05 0.05 0.04 -0.04 2.70 2.70 1u5oA1 HIS 73 H 0.12 0.24 0.22 -0.55 8.41 8.44 1u5oA1 HIS 73 HA 0.03 0.35 1.09 -0.75 4.63 5.35 1u5oA1 HIS 73 HB2 0.25 -0.07 -0.10 -0.04 3.26 3.30 1u5oA1 HIS 73 HB3 0.12 0.05 -0.06 -0.04 3.20 3.27 1u5oA1 HIS 73 HD2 0.06 0.07 -0.04 -0.04 6.97 7.02 1u5oA1 HIS 73 HE1 0.10 0.04 -0.45 -0.04 7.75 7.38 1u5oA1 GLN 74 H -0.02 0.50 0.33 -0.55 8.47 8.73 1u5oA1 GLN 74 HA -0.45 0.15 0.80 -0.75 4.36 4.10 1u5oA1 GLN 74 HB2 -0.15 -0.05 -0.01 -0.04 2.15 1.90 1u5oA1 GLN 74 HB3 -0.25 0.11 0.09 -0.04 2.02 1.93 1u5oA1 GLN 74 HG2 -0.05 0.08 -0.08 -0.04 2.40 2.31 1u5oA1 GLN 74 HG3 -0.05 -0.09 -0.42 -0.04 2.39 1.79 1u5oA1 GLN 74 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1u5oA1 GLN 74 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1u5oA1 PRO 75 HA -0.28 0.29 0.88 -0.51 4.44 4.83 1u5oA1 PRO 75 HB2 -0.37 0.10 0.06 -0.04 2.28 2.03 1u5oA1 PRO 75 HB3 -0.71 -0.08 0.11 -0.04 2.02 1.31 1u5oA1 PRO 75 HG2 -0.67 0.06 0.11 -0.04 2.03 1.48 1u5oA1 PRO 75 HG3 -1.84 0.02 0.09 -0.04 2.03 0.26 1u5oA1 PRO 75 HD2 -0.92 0.13 0.28 -0.04 3.68 3.13 1u5oA1 PRO 75 HD3 -3.10 0.05 0.15 -0.04 3.65 0.71 1u5oA1 THR 76 H -0.09 0.44 0.26 -0.55 8.28 8.34 1u5oA1 THR 76 HA -0.11 0.27 0.83 -0.75 4.39 4.63 1u5oA1 THR 76 HB -0.04 0.06 0.09 -0.04 4.32 4.38 1u5oA1 THR 76 HG23 -0.05 0.04 -0.21 -0.04 1.22 0.96 1u5oA1 PRO 77 HA -0.03 0.11 0.45 -0.51 4.44 4.46 1u5oA1 PRO 77 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 1u5oA1 PRO 77 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1u5oA1 PRO 77 HG2 -0.03 0.06 0.09 -0.04 2.03 2.10 1u5oA1 PRO 77 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1u5oA1 PRO 77 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 1u5oA1 PRO 77 HD3 -0.06 0.19 0.23 -0.04 3.65 3.96 1u5oA1 ASP 78 H -0.01 0.07 -0.27 -0.55 8.40 7.64 1u5oA1 ASP 78 HA 0.01 0.19 0.56 -0.75 4.63 4.63 1u5oA1 ASP 78 HB2 0.01 -0.04 0.01 -0.04 2.71 2.66 1u5oA1 ASP 78 HB3 0.01 0.05 0.15 -0.04 2.70 2.86 1u5oA1 SER 79 H 0.01 0.41 -0.63 -0.55 8.46 7.71 1u5oA1 SER 79 HA 0.08 0.06 0.33 -0.75 4.49 4.21 1u5oA1 SER 79 HB2 0.04 0.18 -0.04 -0.04 3.95 4.09 1u5oA1 SER 79 HB3 0.10 -0.07 0.23 -0.04 3.93 4.15 1u5oA1 CYS 80 H 0.05 -0.01 -0.07 -0.55 8.50 7.93 1u5oA1 CYS 80 HA 0.35 0.21 0.91 -0.75 4.58 5.29 1u5oA1 CYS 80 HB2 0.05 -0.16 -0.05 -0.04 2.97 2.77 1u5oA1 CYS 80 HB3 0.09 0.10 0.14 -0.04 2.97 3.26 1u5oA1 ILE 81 H 0.11 0.59 0.26 -0.55 8.25 8.66 1u5oA1 ILE 81 HA -0.07 0.26 1.02 -0.75 4.18 4.64 1u5oA1 ILE 81 HB -0.19 -0.08 0.09 -0.04 1.89 1.68 1u5oA1 ILE 81 HG12 -0.15 0.03 -0.15 -0.04 1.49 1.18 1u5oA1 ILE 81 HG13 -0.35 -0.03 -0.41 -0.04 1.21 0.38 1u5oA1 ILE 81 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.73 1u5oA1 ILE 81 HD13 -1.01 0.00 -0.10 -0.04 0.88 -0.27 1u5oA1 ILE 82 H -0.05 0.60 0.33 -0.55 8.25 8.58 1u5oA1 ILE 82 HA 0.01 0.27 1.19 -0.75 4.18 4.89 1u5oA1 ILE 82 HB -0.03 -0.07 -0.01 -0.04 1.89 1.74 1u5oA1 ILE 82 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.39 1u5oA1 ILE 82 HG13 -0.01 0.04 0.10 -0.04 1.21 1.29 1u5oA1 ILE 82 HG23 -0.06 0.03 -0.01 -0.04 0.93 0.84 1u5oA1 ILE 82 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 1u5oA1 SER 83 H 0.04 0.68 0.46 -0.55 8.46 9.09 1u5oA1 SER 83 HA -0.06 0.43 1.27 -0.75 4.49 5.38 1u5oA1 SER 83 HB2 0.23 -0.08 0.06 -0.04 3.95 4.12 1u5oA1 SER 83 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1u5oA1 MET 84 H -0.15 0.54 0.39 -0.55 8.47 8.70 1u5oA1 MET 84 HA -0.12 0.28 1.22 -0.75 4.52 5.14 1u5oA1 MET 84 HB2 -0.11 0.00 -0.01 -0.04 2.15 1.99 1u5oA1 MET 84 HB3 -0.11 -0.08 0.14 -0.04 2.03 1.94 1u5oA1 MET 84 HG2 -0.13 -0.01 -0.19 -0.04 2.63 2.25 1u5oA1 MET 84 HG3 -0.19 0.09 0.12 -0.04 2.56 2.54 1u5oA1 MET 84 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.90 1u5oA1 VAL 85 H -0.11 0.74 0.39 -0.55 8.24 8.71 1u5oA1 VAL 85 HA -0.06 0.30 1.22 -0.75 4.13 4.84 1u5oA1 VAL 85 HB 0.10 -0.05 0.09 -0.04 2.12 2.21 1u5oA1 VAL 85 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 1u5oA1 VAL 85 HG23 0.24 -0.01 -0.18 -0.04 0.95 0.96 1u5oA1 VAL 86 H -0.14 0.64 0.37 -0.55 8.24 8.55 1u5oA1 VAL 86 HA -0.34 0.28 1.12 -0.75 4.13 4.44 1u5oA1 VAL 86 HB -0.13 -0.06 0.17 -0.04 2.12 2.07 1u5oA1 VAL 86 HG13 -0.15 0.01 0.01 -0.04 0.97 0.80 1u5oA1 VAL 86 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 1u5oA1 GLY 87 H -0.79 0.61 0.38 -0.55 8.43 8.09 1u5oA1 GLY 87 HA2 -0.16 0.04 0.68 -0.51 4.01 4.06 1u5oA1 GLY 87 HA3 -0.22 0.04 0.55 -0.51 4.01 3.88 1u5oA1 GLN 88 H 0.16 0.45 0.35 -0.55 8.47 8.88 1u5oA1 GLN 88 HA 0.28 0.25 1.04 -0.75 4.36 5.18 1u5oA1 GLN 88 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1u5oA1 GLN 88 HB3 0.05 0.05 -0.02 -0.04 2.02 2.06 1u5oA1 GLN 88 HG2 0.01 0.04 -0.10 -0.04 2.40 2.31 1u5oA1 GLN 88 HG3 -0.02 -0.09 -0.35 -0.04 2.39 1.90 1u5oA1 GLN 88 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.81 1u5oA1 GLN 88 HE22 -0.03 -0.03 -0.13 -0.04 7.69 7.45 1u5oA1 LEU 89 H 0.11 0.71 0.39 -0.55 8.37 9.04 1u5oA1 LEU 89 HA -0.12 0.22 0.87 -0.75 4.35 4.56 1u5oA1 LEU 89 HB2 -0.47 0.05 0.09 -0.04 1.64 1.27 1u5oA1 LEU 89 HB3 -0.44 -0.06 -0.11 -0.04 1.64 1.00 1u5oA1 LEU 89 HG -0.04 0.04 -0.08 -0.04 1.64 1.52 1u5oA1 LEU 89 HD13 -0.04 -0.02 -0.25 -0.04 0.93 0.58 1u5oA1 LEU 89 HD23 -0.25 -0.02 -0.15 -0.04 0.89 0.43 1u5oA1 LYS 90 H -0.15 0.35 0.20 -0.55 8.42 8.27 1u5oA1 LYS 90 HA -0.02 0.20 0.74 -0.75 4.32 4.49 1u5oA1 LYS 90 HB2 -0.02 -0.06 -0.10 -0.04 1.87 1.65 1u5oA1 LYS 90 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.77 1u5oA1 LYS 90 HG2 0.01 0.14 -0.31 -0.04 1.46 1.25 1u5oA1 LYS 90 HG3 0.01 0.06 -0.10 -0.04 1.46 1.39 1u5oA1 LYS 90 HD2 0.00 -0.10 -0.05 -0.04 1.69 1.50 1u5oA1 LYS 90 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1u5oA1 LYS 90 HE2 0.01 -0.12 -0.03 -0.04 2.99 2.81 1u5oA1 LYS 90 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1u5oA1 ALA 91 H -0.00 0.24 -0.05 -0.55 8.40 8.04 1u5oA1 ALA 91 HA -0.01 0.22 0.95 -0.75 4.34 4.74 1u5oA1 ALA 91 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 1u5oA1 ASP 92 H 0.04 0.54 0.27 -0.55 8.40 8.71 1u5oA1 ASP 92 HA 0.05 0.02 0.39 -0.75 4.63 4.33 1u5oA1 ASP 92 HB2 0.06 0.20 0.13 -0.04 2.71 3.06 1u5oA1 ASP 92 HB3 0.05 -0.04 0.26 -0.04 2.70 2.93 1u5oA1 GLU 93 H 0.04 0.11 0.20 -0.55 8.60 8.40 1u5oA1 GLU 93 HA 0.02 0.23 0.84 -0.75 4.29 4.62 1u5oA1 GLU 93 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 1u5oA1 GLU 93 HB3 0.02 -0.00 0.18 -0.04 1.99 2.16 1u5oA1 GLU 93 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.19 1u5oA1 GLU 93 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1u5oA1 ASP 94 H 0.04 0.51 -0.26 -0.55 8.40 8.14 1u5oA1 ASP 94 HA 0.04 0.04 0.53 -0.75 4.63 4.49 1u5oA1 ASP 94 HB2 0.04 -0.05 0.14 -0.04 2.71 2.80 1u5oA1 ASP 94 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 1u5oA1 PRO 95 HA 0.04 0.02 0.46 -0.51 4.44 4.45 1u5oA1 PRO 95 HB2 0.07 0.10 0.02 -0.04 2.28 2.44 1u5oA1 PRO 95 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 1u5oA1 PRO 95 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 1u5oA1 PRO 95 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 1u5oA1 PRO 95 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1u5oA1 PRO 95 HD3 0.05 0.14 0.21 -0.04 3.65 4.02 1u5oA1 ILE 96 H 0.03 0.04 0.16 -0.55 8.25 7.93 1u5oA1 ILE 96 HA 0.01 0.14 0.48 -0.75 4.18 4.06 1u5oA1 ILE 96 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 1u5oA1 ILE 96 HG12 0.01 0.03 -0.00 -0.04 1.49 1.49 1u5oA1 ILE 96 HG13 0.02 -0.02 0.10 -0.04 1.21 1.26 1u5oA1 ILE 96 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1u5oA1 ILE 96 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1u5oA1 MET 97 H 0.03 0.60 0.46 -0.55 8.47 9.00 1u5oA1 MET 97 HA 0.01 0.11 0.86 -0.75 4.52 4.74 1u5oA1 MET 97 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 1u5oA1 MET 97 HB3 0.04 0.06 0.13 -0.04 2.03 2.21 1u5oA1 MET 97 HG2 0.04 -0.05 0.13 -0.04 2.63 2.71 1u5oA1 MET 97 HG3 0.05 0.22 -0.39 -0.04 2.56 2.41 1u5oA1 MET 97 HE3 0.07 0.05 -0.01 -0.04 2.10 2.16 1u5oA1 GLY 98 H -0.02 0.17 0.26 -0.55 8.43 8.29 1u5oA1 GLY 98 HA2 0.05 0.25 0.87 -0.51 4.01 4.67 1u5oA1 GLY 98 HA3 -0.05 0.00 0.48 -0.51 4.01 3.93 1u5oA1 PHE 99 H -0.19 0.43 0.42 -0.55 8.34 8.45 1u5oA1 PHE 99 HA -0.29 0.07 0.60 -0.75 4.62 4.25 1u5oA1 PHE 99 HB2 -0.48 -0.00 -0.00 -0.04 3.15 2.63 1u5oA1 PHE 99 HB3 -0.08 0.15 -0.34 -0.04 3.06 2.75 1u5oA1 PHE 99 HD2 -0.04 0.07 -0.42 -0.04 7.28 6.85 1u5oA1 PHE 99 HE2 0.17 -0.00 -0.33 -0.04 7.38 7.18 1u5oA1 PHE 99 HZ -0.11 -0.02 -0.25 -0.04 7.32 6.90 1u5oA1 HIS 100 H -0.21 0.52 0.33 -0.55 8.41 8.51 1u5oA1 HIS 100 HA -0.43 0.33 1.06 -0.75 4.63 4.84 1u5oA1 HIS 100 HB2 -0.20 0.09 0.22 -0.04 3.26 3.33 1u5oA1 HIS 100 HB3 -0.23 -0.07 -0.03 -0.04 3.20 2.83 1u5oA1 HIS 100 HD2 -0.13 -0.01 -0.04 -0.04 6.97 6.75 1u5oA1 HIS 100 HE1 -0.15 -0.04 -0.12 -0.04 7.75 7.40 1u5oA1 GLN 101 H -0.10 0.53 0.45 -0.55 8.47 8.80 1u5oA1 GLN 101 HA -0.11 0.43 1.06 -0.75 4.36 4.98 1u5oA1 GLN 101 HB2 0.44 -0.04 -0.14 -0.04 2.15 2.37 1u5oA1 GLN 101 HB3 0.14 -0.09 0.01 -0.04 2.02 2.04 1u5oA1 GLN 101 HG2 -1.28 -0.04 -0.07 -0.04 2.40 0.96 1u5oA1 GLN 101 HG3 -0.34 0.23 0.22 -0.04 2.39 2.46 1u5oA1 GLN 101 HE21 0.28 0.01 -0.12 -0.04 6.97 7.10 1u5oA1 GLN 101 HE22 0.09 -0.01 -0.17 -0.04 7.69 7.56 1u5oA1 MET 102 H -0.42 0.43 0.46 -0.55 8.47 8.40 1u5oA1 MET 102 HA -0.23 0.30 0.97 -0.75 4.52 4.81 1u5oA1 MET 102 HB2 -0.23 0.03 0.01 -0.04 2.15 1.91 1u5oA1 MET 102 HB3 -0.19 -0.10 0.08 -0.04 2.03 1.78 1u5oA1 MET 102 HG2 -0.09 0.19 0.19 -0.04 2.63 2.89 1u5oA1 MET 102 HG3 -0.10 -0.04 -0.02 -0.04 2.56 2.35 1u5oA1 MET 102 HE3 0.00 0.01 -0.28 -0.04 2.10 1.80 1u5oA1 PHE 103 H 0.02 0.50 0.39 -0.55 8.34 8.70 1u5oA1 PHE 103 HA 0.01 0.35 1.03 -0.75 4.62 5.26 1u5oA1 PHE 103 HB2 -0.02 -0.08 0.04 -0.04 3.15 3.05 1u5oA1 PHE 103 HB3 -0.14 0.02 0.00 -0.04 3.06 2.90 1u5oA1 PHE 103 HD2 0.08 0.01 -0.06 -0.04 7.28 7.26 1u5oA1 PHE 103 HE2 -0.29 -0.00 -0.11 -0.04 7.38 6.93 1u5oA1 PHE 103 HZ -1.47 0.01 -0.12 -0.04 7.32 5.70 1u5oA1 LEU 104 H 0.13 0.48 0.34 -0.55 8.37 8.78 1u5oA1 LEU 104 HA 0.03 0.27 1.16 -0.75 4.35 5.05 1u5oA1 LEU 104 HB2 0.04 0.00 0.03 -0.04 1.64 1.67 1u5oA1 LEU 104 HB3 0.06 -0.18 0.29 -0.04 1.64 1.78 1u5oA1 LEU 104 HG 0.05 0.09 -0.10 -0.04 1.64 1.65 1u5oA1 LEU 104 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1u5oA1 LEU 104 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1u5oA1 LEU 105 H -0.02 0.71 0.34 -0.55 8.37 8.85 1u5oA1 LEU 105 HA -0.06 0.25 0.78 -0.75 4.35 4.56 1u5oA1 LEU 105 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 1u5oA1 LEU 105 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 1u5oA1 LEU 105 HG -0.25 0.02 -0.11 -0.04 1.64 1.27 1u5oA1 LEU 105 HD13 -0.30 -0.01 -0.15 -0.04 0.93 0.43 1u5oA1 LEU 105 HD23 -1.36 0.01 -0.25 -0.04 0.89 -0.75 1u5oA1 LYS 106 H 0.17 0.62 0.42 -0.55 8.42 9.07 1u5oA1 LYS 106 HA 0.20 0.12 0.83 -0.75 4.32 4.72 1u5oA1 LYS 106 HB2 0.07 0.00 -0.14 -0.04 1.87 1.76 1u5oA1 LYS 106 HB3 0.04 0.03 0.04 -0.04 1.79 1.86 1u5oA1 LYS 106 HG2 -0.06 0.05 -0.22 -0.04 1.46 1.18 1u5oA1 LYS 106 HG3 -0.00 0.05 0.07 -0.04 1.46 1.54 1u5oA1 LYS 106 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1u5oA1 LYS 106 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 1u5oA1 LYS 106 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1u5oA1 LYS 106 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.99 1u5oA1 ASN 107 H -0.38 0.27 0.18 -0.55 8.53 8.05 1u5oA1 ASN 107 HA -0.89 0.22 0.78 -0.75 4.76 4.12 1u5oA1 ASN 107 HB2 -2.01 0.01 0.06 -0.04 2.88 0.89 1u5oA1 ASN 107 HB3 -0.60 0.03 0.18 -0.04 2.79 2.36 1u5oA1 ASN 107 HD21 -0.64 0.02 -0.26 -0.04 7.03 6.11 1u5oA1 ASN 107 HD22 -2.71 -0.01 -0.22 -0.04 7.74 4.76 1u5oA1 ILE 108 H -0.26 0.95 0.42 -0.55 8.25 8.81 1u5oA1 ILE 108 HA -0.13 0.12 0.90 -0.75 4.18 4.32 1u5oA1 ILE 108 HB -0.06 0.07 -0.01 -0.04 1.89 1.85 1u5oA1 ILE 108 HG12 -0.06 0.00 0.02 -0.04 1.49 1.42 1u5oA1 ILE 108 HG13 -0.09 0.02 -0.51 -0.04 1.21 0.59 1u5oA1 ILE 108 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1u5oA1 ILE 108 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 1u5oA1 ASN 109 H -0.08 0.17 0.14 -0.55 8.53 8.22 1u5oA1 ASN 109 HA -0.05 0.02 0.31 -0.75 4.76 4.29 1u5oA1 ASN 109 HB2 -0.04 0.14 -0.37 -0.04 2.88 2.58 1u5oA1 ASN 109 HB3 -0.03 0.05 0.18 -0.04 2.79 2.94 1u5oA1 ASN 109 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1u5oA1 ASN 109 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1u5oA1 ASP 110 H -0.15 -0.04 -0.61 -0.55 8.40 7.05 1u5oA1 ASP 110 HA -0.18 -0.04 0.15 -0.75 4.63 3.80 1u5oA1 ASP 110 HB2 -0.07 -0.08 -0.17 -0.04 2.71 2.36 1u5oA1 ASP 110 HB3 -0.05 0.27 0.09 -0.04 2.70 2.97 1u5oA1 ALA 111 H -0.23 0.24 -0.09 -0.55 8.40 7.77 1u5oA1 ALA 111 HA -0.02 0.04 0.52 -0.75 4.34 4.12 1u5oA1 ALA 111 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 1u5oA1 TRP 112 H 0.27 0.15 0.11 -0.55 7.97 7.96 1u5oA1 TRP 112 HA -0.01 0.26 0.85 -0.75 4.62 4.97 1u5oA1 TRP 112 HB2 0.01 0.02 0.10 -0.04 3.23 3.32 1u5oA1 TRP 112 HB3 -0.07 -0.03 -0.07 -0.04 3.23 3.02 1u5oA1 TRP 112 HD1 0.01 0.04 -0.04 -0.04 7.22 7.19 1u5oA1 TRP 112 HE1 0.02 0.02 -0.11 -0.04 10.20 10.09 1u5oA1 TRP 112 HE3 -0.04 -0.03 -0.42 -0.04 7.59 7.05 1u5oA1 TRP 112 HZ2 0.04 0.00 -0.10 -0.04 7.44 7.35 1u5oA1 TRP 112 HZ3 -0.00 0.04 -0.13 -0.04 7.13 7.00 1u5oA1 TRP 112 HH2 0.04 0.08 -0.13 -0.04 7.19 7.14 1u5oA1 VAL 113 H 0.10 0.72 0.48 -0.55 8.24 8.98 1u5oA1 VAL 113 HA 0.14 0.25 0.93 -0.75 4.13 4.69 1u5oA1 VAL 113 HB 0.09 -0.01 -0.24 -0.04 2.12 1.92 1u5oA1 VAL 113 HG13 0.08 0.01 -0.28 -0.04 0.97 0.73 1u5oA1 VAL 113 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 1u5oA1 CYS 114 H 0.06 0.93 0.36 -0.55 8.50 9.30 1u5oA1 CYS 114 HA -0.06 0.12 0.77 -0.75 4.58 4.67 1u5oA1 CYS 114 HB2 -0.02 -0.03 0.10 -0.04 2.97 2.97 1u5oA1 CYS 114 HB3 -0.11 0.12 0.17 -0.04 2.97 3.10 1u5oA1 THR 115 H 0.10 0.57 0.48 -0.55 8.28 8.88 1u5oA1 THR 115 HA 0.17 0.09 0.95 -0.75 4.39 4.84 1u5oA1 THR 115 HB 0.08 0.02 0.06 -0.04 4.32 4.44 1u5oA1 THR 115 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 1u5oA1 ASN 116 H 0.14 0.15 0.37 -0.55 8.53 8.65 1u5oA1 ASN 116 HA 0.14 0.34 1.03 -0.75 4.76 5.52 1u5oA1 ASN 116 HB2 0.07 -0.09 0.10 -0.04 2.88 2.92 1u5oA1 ASN 116 HB3 0.07 0.03 -0.02 -0.04 2.79 2.82 1u5oA1 ASN 116 HD21 0.06 -0.00 -0.05 -0.04 7.03 6.99 1u5oA1 ASN 116 HD22 0.07 0.02 0.03 -0.04 7.74 7.82 1u5oA1 ASP 117 H 0.17 0.58 0.32 -0.55 8.40 8.92 1u5oA1 ASP 117 HA 0.05 0.33 0.90 -0.75 4.63 5.15 1u5oA1 ASP 117 HB2 0.55 -0.01 -0.14 -0.04 2.71 3.07 1u5oA1 ASP 117 HB3 0.36 -0.01 0.08 -0.04 2.70 3.09 1u5oA1 MET 118 H -0.15 0.42 0.35 -0.55 8.47 8.54 1u5oA1 MET 118 HA 0.10 0.17 1.11 -0.75 4.52 5.14 1u5oA1 MET 118 HB2 -0.12 -0.07 0.09 -0.04 2.15 2.01 1u5oA1 MET 118 HB3 -0.03 0.05 0.01 -0.04 2.03 2.02 1u5oA1 MET 118 HG2 0.04 0.07 -0.12 -0.04 2.63 2.58 1u5oA1 MET 118 HG3 -0.01 -0.08 -0.30 -0.04 2.56 2.13 1u5oA1 MET 118 HE3 -0.10 -0.01 -0.09 -0.04 2.10 1.86 1u5oA1 PHE 119 H 0.10 0.84 0.46 -0.55 8.34 9.18 1u5oA1 PHE 119 HA -0.12 0.30 1.15 -0.75 4.62 5.19 1u5oA1 PHE 119 HB2 -0.24 -0.00 -0.11 -0.04 3.15 2.76 1u5oA1 PHE 119 HB3 -0.80 -0.02 0.12 -0.04 3.06 2.31 1u5oA1 PHE 119 HD2 -0.99 -0.04 -0.13 -0.04 7.28 6.08 1u5oA1 PHE 119 HE2 -0.52 -0.01 -0.14 -0.04 7.38 6.66 1u5oA1 PHE 119 HZ -0.32 0.03 -0.14 -0.04 7.32 6.85 1u5oA1 ARG 120 H -1.03 0.45 0.26 -0.55 8.46 7.59 1u5oA1 ARG 120 HA -0.46 -0.03 0.66 -0.75 4.34 3.75 1u5oA1 ARG 120 HB2 -0.13 0.03 -0.02 -0.04 1.90 1.74 1u5oA1 ARG 120 HB3 -0.21 -0.00 -0.00 -0.04 1.80 1.54 1u5oA1 ARG 120 HG2 -0.30 0.21 -0.25 -0.04 1.67 1.29 1u5oA1 ARG 120 HG3 -0.16 -0.05 0.09 -0.04 1.67 1.51 1u5oA1 ARG 120 HD2 -0.15 -0.03 -0.05 -0.04 3.22 2.95 1u5oA1 ARG 120 HD3 -0.13 0.03 -0.02 -0.04 3.22 3.06 1u5oA1 LEU 121 H -0.29 0.10 0.16 -0.55 8.37 7.79 1u5oA1 LEU 121 HA -0.19 0.11 0.61 -0.75 4.35 4.12 1u5oA1 LEU 121 HB2 -0.05 -0.05 0.10 -0.04 1.64 1.60 1u5oA1 LEU 121 HB3 -0.02 0.10 -0.09 -0.04 1.64 1.59 1u5oA1 LEU 121 HG 0.13 -0.07 0.02 -0.04 1.64 1.68 1u5oA1 LEU 121 HD13 0.11 0.01 -0.01 -0.04 0.93 0.99 1u5oA1 LEU 121 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 1u5oA1 ALA 122 H -0.08 0.67 0.07 -0.55 8.40 8.51 1u5oA1 ALA 122 HA -0.18 0.08 0.58 -0.75 4.34 4.07 1u5oA1 ALA 122 HB3 -0.14 -0.03 -0.02 -0.04 1.41 1.18 1u5oA1 LEU 123 H -0.08 0.18 0.11 -0.55 8.37 8.03 1u5oA1 LEU 123 HA 0.01 0.04 0.47 -0.75 4.35 4.12 1u5oA1 LEU 123 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.65 1u5oA1 LEU 123 HB3 0.03 0.11 -0.02 -0.04 1.64 1.73 1u5oA1 LEU 123 HG -0.02 0.06 0.00 -0.04 1.64 1.64 1u5oA1 LEU 123 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1u5oA1 LEU 123 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1u5oA1 HIS 124 H 0.11 0.10 0.18 -0.55 8.41 8.26 1u5oA1 HIS 124 HA -0.18 0.05 0.47 -0.75 4.63 4.22 1u5oA1 HIS 124 HB2 -0.07 0.03 0.15 -0.04 3.26 3.34 1u5oA1 HIS 124 HB3 -0.22 -0.02 -0.00 -0.04 3.20 2.93 1u5oA1 HIS 124 HD2 -0.01 0.02 0.03 -0.04 6.97 6.96 1u5oA1 HIS 124 HE1 -0.23 -0.00 0.06 -0.04 7.75 7.53 1u5oA1 ASN 125 H 0.19 0.15 0.18 -0.55 8.53 8.49 1u5oA1 ASN 125 HA -0.07 0.14 0.85 -0.75 4.76 4.92 1u5oA1 ASN 125 HB2 -0.05 -0.02 -0.01 -0.04 2.88 2.76 1u5oA1 ASN 125 HB3 -0.04 0.06 0.03 -0.04 2.79 2.79 1u5oA1 ASN 125 HD21 -0.04 0.01 0.04 -0.04 7.03 6.99 1u5oA1 ASN 125 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.66 1u5oA1 PHE 126 H 0.06 0.20 0.05 -0.55 8.34 8.10 1u5oA1 PHE 126 HA -0.06 0.22 0.63 -0.75 4.62 4.65 1u5oA1 PHE 126 HB2 -0.05 0.02 0.02 -0.04 3.15 3.10 1u5oA1 PHE 126 HB3 -0.06 0.02 0.04 -0.04 3.06 3.01 1u5oA1 PHE 126 HD2 -0.11 0.02 -0.09 -0.04 7.28 7.06 1u5oA1 PHE 126 HE2 -0.19 -0.00 -0.06 -0.04 7.38 7.09 1u5oA1 PHE 126 HZ -0.23 0.01 -0.04 -0.04 7.32 7.01