============================================================================= 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 14 1.040 5.547 40.553 0.912 -99.200 -91.000 TRP6 14 1.020 7.358 40.727 -0.575 -99.200 -91.000 HIS 20 0.900 10.541 50.348 4.666 -99.200 -91.000 TYR 24 0.840 12.930 46.294 2.016 -99.200 -91.000 PHE 33 1.000 17.919 45.795 -14.556 -99.200 -91.000 PHE 36 1.000 23.047 37.190 -11.279 -99.200 -91.000 TYR 42 0.840 14.858 39.040 -21.424 -99.200 -91.000 PHE 43 1.000 13.662 44.837 -17.314 -99.200 -91.000 HIS 45 0.900 11.450 48.708 -22.101 -99.200 -91.000 PHE 46 1.000 12.156 49.828 -17.411 -99.200 -91.000 HIS 50 0.900 22.192 54.995 -7.351 -99.200 -91.000 HIS 58 0.900 9.264 46.412 -14.023 -99.200 -91.000 HIS 72 0.900 -5.613 36.335 -3.398 -99.200 -91.000 HIS 87 0.900 6.229 38.439 -16.553 -99.200 -91.000 HIS 89 0.900 0.476 33.557 -24.107 -99.200 -91.000 PHE 98 1.000 10.462 34.550 -15.270 -99.200 -91.000 HIS 103 0.900 21.644 35.121 -5.685 -99.200 -91.000 HIS 112 0.900 16.752 46.613 2.829 -99.200 -91.000 PHE 117 1.000 17.396 35.436 4.218 -99.200 -91.000 HIS 122 0.900 18.567 31.345 2.216 -99.200 -91.000 PHE 128 1.000 6.093 33.682 -2.168 -99.200 -91.000 TYR 140 0.840 7.872 31.746 -20.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xzuA1 MET 1 HA 0.00 -0.06 0.19 -0.75 4.52 3.90 1xzuA1 LEU 2 H 0.02 0.12 0.08 -0.55 8.37 8.05 1xzuA1 LEU 2 HA 0.03 0.01 0.67 -0.75 4.35 4.30 1xzuA1 LEU 2 HB2 0.04 0.04 0.14 -0.04 1.64 1.83 1xzuA1 LEU 2 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 1xzuA1 LEU 2 HG 0.07 0.02 -0.05 -0.04 1.64 1.63 1xzuA1 LEU 2 HD13 0.21 0.01 -0.02 -0.04 0.93 1.09 1xzuA1 LEU 2 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 1xzuA1 SER 3 H 0.01 0.07 0.21 -0.55 8.46 8.21 1xzuA1 SER 3 HA 0.01 0.23 0.52 -0.75 4.49 4.49 1xzuA1 SER 3 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 1xzuA1 SER 3 HB3 0.00 0.15 0.15 -0.04 3.93 4.20 1xzuA1 PRO 4 HA -0.00 0.13 0.39 -0.51 4.44 4.44 1xzuA1 PRO 4 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1xzuA1 PRO 4 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1xzuA1 PRO 4 HG2 -0.00 0.07 0.10 -0.04 2.03 2.17 1xzuA1 PRO 4 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1xzuA1 PRO 4 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1xzuA1 PRO 4 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1xzuA1 ALA 5 H -0.00 0.14 -0.17 -0.55 8.40 7.82 1xzuA1 ALA 5 HA -0.01 0.10 0.36 -0.75 4.34 4.04 1xzuA1 ALA 5 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1xzuA1 ASP 6 H 0.00 0.04 -0.17 -0.55 8.40 7.72 1xzuA1 ASP 6 HA 0.00 0.02 0.43 -0.75 4.63 4.33 1xzuA1 ASP 6 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 1xzuA1 ASP 6 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 1xzuA1 LYS 7 H -0.00 0.60 -0.26 -0.55 8.42 8.20 1xzuA1 LYS 7 HA -0.05 0.01 0.38 -0.75 4.32 3.91 1xzuA1 LYS 7 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 1xzuA1 LYS 7 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1xzuA1 LYS 7 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 1xzuA1 LYS 7 HG3 0.01 0.26 -0.18 -0.04 1.46 1.50 1xzuA1 LYS 7 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 1xzuA1 LYS 7 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 1xzuA1 LYS 7 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1xzuA1 LYS 7 HE3 0.01 0.17 -0.27 -0.04 2.99 2.86 1xzuA1 THR 8 H -0.01 0.56 -0.12 -0.55 8.28 8.17 1xzuA1 THR 8 HA -0.01 0.02 0.44 -0.75 4.39 4.08 1xzuA1 THR 8 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1xzuA1 THR 8 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1xzuA1 ASN 9 H -0.01 0.57 -0.13 -0.55 8.53 8.41 1xzuA1 ASN 9 HA -0.00 0.00 0.45 -0.75 4.76 4.46 1xzuA1 ASN 9 HB2 -0.01 0.10 0.19 -0.04 2.88 3.12 1xzuA1 ASN 9 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.73 1xzuA1 ASN 9 HD21 -0.01 -0.07 -0.14 -0.04 7.03 6.77 1xzuA1 ASN 9 HD22 -0.01 0.03 -0.12 -0.04 7.74 7.60 1xzuA1 VAL 10 H -0.06 0.69 -0.04 -0.55 8.24 8.28 1xzuA1 VAL 10 HA -0.05 -0.02 0.48 -0.75 4.13 3.79 1xzuA1 VAL 10 HB -0.23 0.10 0.10 -0.04 2.12 2.05 1xzuA1 VAL 10 HG13 -0.86 -0.01 -0.15 -0.04 0.97 -0.09 1xzuA1 VAL 10 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.70 1xzuA1 LYS 11 H -0.06 0.59 -0.11 -0.55 8.42 8.29 1xzuA1 LYS 11 HA 0.02 0.02 0.46 -0.75 4.32 4.07 1xzuA1 LYS 11 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1xzuA1 LYS 11 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 1xzuA1 LYS 11 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.32 1xzuA1 LYS 11 HG3 -0.05 0.37 0.12 -0.04 1.46 1.85 1xzuA1 LYS 11 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 1xzuA1 LYS 11 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1xzuA1 LYS 11 HE2 -0.06 0.06 0.05 -0.04 2.99 3.00 1xzuA1 LYS 11 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1xzuA1 ALA 12 H 0.01 0.43 -0.27 -0.55 8.40 8.02 1xzuA1 ALA 12 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1xzuA1 ALA 12 HB3 0.01 0.02 0.15 -0.04 1.41 1.54 1xzuA1 ALA 13 H 0.05 0.67 0.06 -0.55 8.40 8.64 1xzuA1 ALA 13 HA 0.06 0.01 0.43 -0.75 4.34 4.09 1xzuA1 ALA 13 HB3 0.12 0.01 0.08 -0.04 1.41 1.57 1xzuA1 TRP 14 H 0.22 0.67 -0.09 -0.55 7.97 8.22 1xzuA1 TRP 14 HA 0.02 -0.02 0.38 -0.75 4.62 4.25 1xzuA1 TRP 14 HB2 -0.08 0.04 0.12 -0.04 3.23 3.27 1xzuA1 TRP 14 HB3 -0.07 0.06 0.07 -0.04 3.23 3.25 1xzuA1 TRP 14 HD1 -0.01 0.05 -0.10 -0.04 7.22 7.12 1xzuA1 TRP 14 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 1xzuA1 TRP 14 HE3 0.07 0.02 -0.04 -0.04 7.59 7.59 1xzuA1 TRP 14 HZ2 0.04 0.04 0.03 -0.04 7.44 7.51 1xzuA1 TRP 14 HZ3 0.12 0.02 -0.05 -0.04 7.13 7.17 1xzuA1 TRP 14 HH2 0.08 -0.01 -0.01 -0.04 7.19 7.21 1xzuA1 GLY 15 H 0.11 0.37 -0.58 -0.55 8.43 7.78 1xzuA1 GLY 15 HA2 0.05 -0.06 0.39 -0.51 4.01 3.88 1xzuA1 GLY 15 HA3 0.03 0.15 0.35 -0.51 4.01 4.03 1xzuA1 LYS 16 H -0.01 0.40 -0.23 -0.55 8.42 8.02 1xzuA1 LYS 16 HA -0.03 0.01 0.37 -0.75 4.32 3.92 1xzuA1 LYS 16 HB2 -0.00 0.19 0.13 -0.04 1.87 2.15 1xzuA1 LYS 16 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 1xzuA1 LYS 16 HG2 0.01 0.13 0.06 -0.04 1.46 1.61 1xzuA1 LYS 16 HG3 0.02 -0.08 0.02 -0.04 1.46 1.37 1xzuA1 LYS 16 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1xzuA1 LYS 16 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1xzuA1 LYS 16 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1xzuA1 LYS 16 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1xzuA1 VAL 17 H -0.22 0.30 -0.27 -0.55 8.24 7.50 1xzuA1 VAL 17 HA -0.19 -0.01 0.35 -0.75 4.13 3.53 1xzuA1 VAL 17 HB -1.12 0.31 0.21 -0.04 2.12 1.47 1xzuA1 VAL 17 HG13 -0.91 -0.02 -0.15 -0.04 0.97 -0.15 1xzuA1 VAL 17 HG23 -0.43 0.03 -0.01 -0.04 0.95 0.50 1xzuA1 GLY 18 H -0.28 0.45 -0.24 -0.55 8.43 7.81 1xzuA1 GLY 18 HA2 -0.11 0.10 0.32 -0.51 4.01 3.80 1xzuA1 GLY 18 HA3 -0.10 0.02 0.34 -0.51 4.01 3.77 1xzuA1 ALA 19 H -0.13 0.21 0.23 -0.55 8.40 8.16 1xzuA1 ALA 19 HA -0.18 0.06 0.46 -0.75 4.34 3.92 1xzuA1 ALA 19 HB3 -0.23 0.02 0.15 -0.04 1.41 1.31 1xzuA1 HIS 20 H -0.30 0.65 -0.36 -0.55 8.41 7.86 1xzuA1 HIS 20 HA -0.37 0.10 0.82 -0.75 4.63 4.43 1xzuA1 HIS 20 HB2 -1.14 0.23 0.07 -0.04 3.26 2.39 1xzuA1 HIS 20 HB3 -1.31 -0.10 0.09 -0.04 3.20 1.84 1xzuA1 HIS 20 HD2 -0.20 0.17 0.05 -0.04 6.97 6.94 1xzuA1 HIS 20 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 1xzuA1 ALA 21 H -0.38 0.47 -0.23 -0.55 8.40 7.71 1xzuA1 ALA 21 HA -0.37 0.04 0.31 -0.75 4.34 3.56 1xzuA1 ALA 21 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 1xzuA1 GLY 22 H -0.13 0.19 -0.38 -0.55 8.43 7.56 1xzuA1 GLY 22 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 1xzuA1 GLY 22 HA3 -0.05 0.08 0.24 -0.51 4.01 3.77 1xzuA1 GLU 23 H -0.13 0.19 -0.12 -0.55 8.60 8.00 1xzuA1 GLU 23 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1xzuA1 GLU 23 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1xzuA1 GLU 23 HB3 -0.04 0.00 0.17 -0.04 1.99 2.07 1xzuA1 GLU 23 HG2 0.14 0.10 -0.09 -0.04 2.34 2.45 1xzuA1 GLU 23 HG3 0.14 -0.04 -0.09 -0.04 2.34 2.32 1xzuA1 TYR 24 H -0.08 0.62 -0.25 -0.55 8.29 8.02 1xzuA1 TYR 24 HA -0.13 0.04 0.36 -0.75 4.56 4.07 1xzuA1 TYR 24 HB2 -0.16 0.04 0.02 -0.04 3.06 2.91 1xzuA1 TYR 24 HB3 -0.15 -0.03 -0.03 -0.04 2.98 2.73 1xzuA1 TYR 24 HD2 -0.35 -0.07 -0.17 -0.04 7.15 6.52 1xzuA1 TYR 24 HE2 -0.40 0.00 -0.06 -0.04 6.85 6.35 1xzuA1 GLY 25 H 0.07 0.64 -0.16 -0.55 8.43 8.43 1xzuA1 GLY 25 HA2 0.09 -0.00 0.39 -0.51 4.01 3.98 1xzuA1 GLY 25 HA3 0.07 0.19 0.38 -0.51 4.01 4.14 1xzuA1 ALA 26 H 0.04 0.53 -0.07 -0.55 8.40 8.35 1xzuA1 ALA 26 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1xzuA1 ALA 26 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1xzuA1 GLU 27 H 0.05 0.57 -0.22 -0.55 8.60 8.46 1xzuA1 GLU 27 HA 0.02 -0.04 0.34 -0.75 4.29 3.85 1xzuA1 GLU 27 HB2 0.07 0.09 0.11 -0.04 2.09 2.32 1xzuA1 GLU 27 HB3 0.03 0.15 0.07 -0.04 1.99 2.20 1xzuA1 GLU 27 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 1xzuA1 GLU 27 HG3 0.05 -0.05 0.03 -0.04 2.34 2.32 1xzuA1 ALA 28 H 0.02 0.51 -0.20 -0.55 8.40 8.18 1xzuA1 ALA 28 HA -0.03 0.06 0.41 -0.75 4.34 4.03 1xzuA1 ALA 28 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1xzuA1 LEU 29 H -0.06 0.49 -0.22 -0.55 8.37 8.04 1xzuA1 LEU 29 HA -0.41 0.00 0.38 -0.75 4.35 3.57 1xzuA1 LEU 29 HB2 -0.07 0.16 0.20 -0.04 1.64 1.89 1xzuA1 LEU 29 HB3 -0.35 -0.06 0.01 -0.04 1.64 1.20 1xzuA1 LEU 29 HG -0.03 0.22 0.02 -0.04 1.64 1.81 1xzuA1 LEU 29 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.92 1xzuA1 LEU 29 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.69 1xzuA1 GLU 30 H -0.05 0.60 -0.03 -0.55 8.60 8.57 1xzuA1 GLU 30 HA 0.12 -0.00 0.34 -0.75 4.29 4.00 1xzuA1 GLU 30 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 1xzuA1 GLU 30 HB3 0.03 0.11 0.08 -0.04 1.99 2.16 1xzuA1 GLU 30 HG2 0.09 0.01 -0.08 -0.04 2.34 2.32 1xzuA1 GLU 30 HG3 0.12 -0.00 0.03 -0.04 2.34 2.45 1xzuA1 ARG 31 H -0.03 0.62 -0.16 -0.55 8.46 8.33 1xzuA1 ARG 31 HA -0.01 -0.02 0.44 -0.75 4.34 4.00 1xzuA1 ARG 31 HB2 -0.03 0.10 0.14 -0.04 1.90 2.07 1xzuA1 ARG 31 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 1xzuA1 ARG 31 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.55 1xzuA1 ARG 31 HG3 -0.02 0.37 0.11 -0.04 1.67 2.09 1xzuA1 ARG 31 HD2 -0.05 0.05 -0.02 -0.04 3.22 3.16 1xzuA1 ARG 31 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1xzuA1 MET 32 H -0.11 0.52 -0.25 -0.55 8.47 8.08 1xzuA1 MET 32 HA 0.21 -0.02 0.38 -0.75 4.52 4.34 1xzuA1 MET 32 HB2 -0.04 0.02 0.09 -0.04 2.15 2.18 1xzuA1 MET 32 HB3 -0.38 0.10 0.14 -0.04 2.03 1.85 1xzuA1 MET 32 HG2 0.09 0.03 -0.22 -0.04 2.63 2.49 1xzuA1 MET 32 HG3 0.21 -0.03 -0.06 -0.04 2.56 2.63 1xzuA1 MET 32 HE3 -0.35 0.01 -0.09 -0.04 2.10 1.63 1xzuA1 PHE 33 H -0.21 0.60 -0.12 -0.55 8.34 8.06 1xzuA1 PHE 33 HA 0.06 0.01 0.33 -0.75 4.62 4.26 1xzuA1 PHE 33 HB2 0.00 0.06 0.12 -0.04 3.15 3.30 1xzuA1 PHE 33 HB3 0.02 -0.04 0.01 -0.04 3.06 3.00 1xzuA1 PHE 33 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 1xzuA1 PHE 33 HE2 -0.13 -0.01 -0.17 -0.04 7.38 7.03 1xzuA1 PHE 33 HZ -1.65 -0.02 -0.09 -0.04 7.32 5.53 1xzuA1 LEU 34 H 0.09 0.52 -0.18 -0.55 8.37 8.25 1xzuA1 LEU 34 HA 0.06 0.02 0.44 -0.75 4.35 4.11 1xzuA1 LEU 34 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 1xzuA1 LEU 34 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.54 1xzuA1 LEU 34 HG 0.08 0.13 0.04 -0.04 1.64 1.84 1xzuA1 LEU 34 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1xzuA1 LEU 34 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1xzuA1 SER 35 H -0.09 0.58 -0.04 -0.55 8.46 8.36 1xzuA1 SER 35 HA -0.23 0.09 0.71 -0.75 4.49 4.31 1xzuA1 SER 35 HB2 -0.75 0.03 0.00 -0.04 3.95 3.19 1xzuA1 SER 35 HB3 -0.75 -0.08 0.03 -0.04 3.93 3.09 1xzuA1 PHE 36 H 0.03 0.58 -0.25 -0.55 8.34 8.15 1xzuA1 PHE 36 HA 0.06 0.10 0.75 -0.75 4.62 4.77 1xzuA1 PHE 36 HB2 0.07 0.07 0.23 -0.04 3.15 3.48 1xzuA1 PHE 36 HB3 0.06 -0.11 0.13 -0.04 3.06 3.10 1xzuA1 PHE 36 HD2 0.04 0.01 0.03 -0.04 7.28 7.31 1xzuA1 PHE 36 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.41 1xzuA1 PHE 36 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.20 1xzuA1 PRO 37 HA 0.17 0.25 0.47 -0.51 4.44 4.81 1xzuA1 PRO 37 HB2 0.07 -0.04 -0.02 -0.04 2.28 2.25 1xzuA1 PRO 37 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 1xzuA1 PRO 37 HG2 0.04 -0.00 0.01 -0.04 2.03 2.03 1xzuA1 PRO 37 HG3 0.05 0.24 -0.02 -0.04 2.03 2.27 1xzuA1 PRO 37 HD2 0.09 0.03 0.05 -0.04 3.68 3.81 1xzuA1 PRO 37 HD3 0.02 0.24 -0.87 -0.04 3.65 3.01 1xzuA1 THR 38 H 0.16 0.14 -0.38 -0.55 8.28 7.65 1xzuA1 THR 38 HA 0.09 0.09 0.42 -0.75 4.39 4.24 1xzuA1 THR 38 HB 0.09 0.01 0.09 -0.04 4.32 4.47 1xzuA1 THR 38 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 1xzuA1 THR 39 H 0.25 0.61 -0.31 -0.55 8.28 8.28 1xzuA1 THR 39 HA 0.36 0.03 0.37 -0.75 4.39 4.40 1xzuA1 THR 39 HB 0.30 -0.06 0.02 -0.04 4.32 4.54 1xzuA1 THR 39 HG23 0.14 -0.02 0.01 -0.04 1.22 1.31 1xzuA1 LYS 40 H 0.22 0.49 -0.41 -0.55 8.42 8.17 1xzuA1 LYS 40 HA 0.11 0.03 0.43 -0.75 4.32 4.14 1xzuA1 LYS 40 HB2 0.03 0.17 0.10 -0.04 1.87 2.13 1xzuA1 LYS 40 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 1xzuA1 LYS 40 HG2 -0.39 -0.08 0.01 -0.04 1.46 0.96 1xzuA1 LYS 40 HG3 0.14 0.11 0.13 -0.04 1.46 1.80 1xzuA1 LYS 40 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.52 1xzuA1 LYS 40 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.47 1xzuA1 LYS 40 HE2 0.07 0.16 0.08 -0.04 2.99 3.26 1xzuA1 LYS 40 HE3 0.04 0.10 0.10 -0.04 2.99 3.18 1xzuA1 THR 41 H 0.07 0.37 -0.36 -0.55 8.28 7.81 1xzuA1 THR 41 HA -0.07 0.03 0.29 -0.75 4.39 3.89 1xzuA1 THR 41 HB -0.20 -0.02 0.11 -0.04 4.32 4.17 1xzuA1 THR 41 HG23 -0.03 0.00 0.07 -0.04 1.22 1.23 1xzuA1 TYR 42 H 0.16 0.30 -0.64 -0.55 8.29 7.56 1xzuA1 TYR 42 HA -0.16 0.17 0.68 -0.75 4.56 4.49 1xzuA1 TYR 42 HB2 -0.26 0.11 0.05 -0.04 3.06 2.91 1xzuA1 TYR 42 HB3 -0.51 -0.03 0.09 -0.04 2.98 2.49 1xzuA1 TYR 42 HD2 -0.04 0.11 0.02 -0.04 7.15 7.20 1xzuA1 TYR 42 HE2 0.01 0.13 0.03 -0.04 6.85 6.98 1xzuA1 PHE 43 H 0.11 0.61 -0.24 -0.55 8.34 8.27 1xzuA1 PHE 43 HA -0.16 0.13 0.84 -0.75 4.62 4.68 1xzuA1 PHE 43 HB2 -0.40 0.05 0.11 -0.04 3.15 2.87 1xzuA1 PHE 43 HB3 -0.86 -0.12 0.10 -0.04 3.06 2.13 1xzuA1 PHE 43 HD2 -0.84 0.04 -0.06 -0.04 7.28 6.38 1xzuA1 PHE 43 HE2 -0.24 -0.00 -0.07 -0.04 7.38 7.03 1xzuA1 PHE 43 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.23 1xzuA1 PRO 44 HA 0.04 0.09 0.44 -0.51 4.44 4.50 1xzuA1 PRO 44 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1xzuA1 PRO 44 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1xzuA1 PRO 44 HG2 0.05 -0.02 -0.01 -0.04 2.03 2.01 1xzuA1 PRO 44 HG3 -0.03 0.14 0.03 -0.04 2.03 2.13 1xzuA1 PRO 44 HD2 0.13 0.22 -0.39 -0.04 3.68 3.59 1xzuA1 PRO 44 HD3 -0.02 0.22 -0.55 -0.04 3.65 3.27 1xzuA1 HIS 45 H 0.64 0.12 -0.41 -0.55 8.41 8.21 1xzuA1 HIS 45 HA 0.08 0.14 0.49 -0.75 4.63 4.58 1xzuA1 HIS 45 HB2 0.13 -0.03 0.09 -0.04 3.26 3.41 1xzuA1 HIS 45 HB3 0.06 0.02 0.01 -0.04 3.20 3.25 1xzuA1 HIS 45 HD2 0.24 -0.04 -0.07 -0.04 6.97 7.06 1xzuA1 HIS 45 HE1 -0.33 0.31 0.16 -0.04 7.75 7.84 1xzuA1 PHE 46 H 0.09 0.50 -0.45 -0.55 8.34 7.93 1xzuA1 PHE 46 HA -0.13 0.11 0.86 -0.75 4.62 4.71 1xzuA1 PHE 46 HB2 -0.15 0.22 -0.00 -0.04 3.15 3.17 1xzuA1 PHE 46 HB3 -0.14 -0.00 -0.40 -0.04 3.06 2.48 1xzuA1 PHE 46 HD2 -0.44 -0.04 -0.32 -0.04 7.28 6.44 1xzuA1 PHE 46 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.17 1xzuA1 PHE 46 HZ -0.10 0.01 -0.06 -0.04 7.32 7.13 1xzuA1 ASP 47 H -0.10 0.08 0.13 -0.55 8.40 7.97 1xzuA1 ASP 47 HA 0.00 0.16 0.60 -0.75 4.63 4.63 1xzuA1 ASP 47 HB2 -0.03 0.10 0.14 -0.04 2.71 2.88 1xzuA1 ASP 47 HB3 -0.07 -0.14 0.27 -0.04 2.70 2.72 1xzuA1 LEU 48 H -0.01 0.28 0.10 -0.55 8.37 8.19 1xzuA1 LEU 48 HA 0.00 0.11 0.67 -0.75 4.35 4.38 1xzuA1 LEU 48 HB2 -0.11 0.03 0.06 -0.04 1.64 1.58 1xzuA1 LEU 48 HB3 -0.21 -0.01 0.12 -0.04 1.64 1.50 1xzuA1 LEU 48 HG -0.11 0.21 -0.14 -0.04 1.64 1.55 1xzuA1 LEU 48 HD13 -0.65 0.01 -0.00 -0.04 0.93 0.26 1xzuA1 LEU 48 HD23 -0.28 -0.01 -0.16 -0.04 0.89 0.40 1xzuA1 SER 49 H 0.01 -0.05 -0.41 -0.55 8.46 7.46 1xzuA1 SER 49 HA 0.04 0.11 0.42 -0.75 4.49 4.31 1xzuA1 SER 49 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 1xzuA1 SER 49 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1xzuA1 HIS 50 H 0.14 0.13 0.12 -0.55 8.41 8.26 1xzuA1 HIS 50 HA 0.03 0.02 0.42 -0.75 4.63 4.35 1xzuA1 HIS 50 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 1xzuA1 HIS 50 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 1xzuA1 HIS 50 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.79 1xzuA1 HIS 50 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 1xzuA1 GLY 51 H -0.25 0.13 0.21 -0.55 8.43 7.97 1xzuA1 GLY 51 HA2 -0.18 0.00 0.28 -0.51 4.01 3.60 1xzuA1 GLY 51 HA3 -0.16 0.09 0.41 -0.51 4.01 3.85 1xzuA1 SER 52 H -0.04 0.28 -0.02 -0.55 8.46 8.13 1xzuA1 SER 52 HA -0.03 0.07 0.45 -0.75 4.49 4.22 1xzuA1 SER 52 HB2 -0.02 -0.01 -0.03 -0.04 3.95 3.85 1xzuA1 SER 52 HB3 -0.00 0.01 0.15 -0.04 3.93 4.06 1xzuA1 ALA 53 H -0.05 0.21 0.23 -0.55 8.40 8.24 1xzuA1 ALA 53 HA -0.04 0.11 0.46 -0.75 4.34 4.12 1xzuA1 ALA 53 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 1xzuA1 GLN 54 H -0.13 0.08 -0.12 -0.55 8.47 7.75 1xzuA1 GLN 54 HA -0.26 0.12 0.37 -0.75 4.36 3.84 1xzuA1 GLN 54 HB2 -0.33 -0.04 0.20 -0.04 2.15 1.94 1xzuA1 GLN 54 HB3 -0.97 0.10 -0.01 -0.04 2.02 1.09 1xzuA1 GLN 54 HG2 -0.83 0.05 0.04 -0.04 2.40 1.62 1xzuA1 GLN 54 HG3 -0.31 -0.01 0.05 -0.04 2.39 2.08 1xzuA1 GLN 54 HE21 -0.11 0.46 0.10 -0.04 6.97 7.38 1xzuA1 GLN 54 HE22 -0.50 -0.03 -0.03 -0.04 7.69 7.10 1xzuA1 VAL 55 H -0.05 0.13 -0.22 -0.55 8.24 7.55 1xzuA1 VAL 55 HA 0.26 0.09 0.40 -0.75 4.13 4.14 1xzuA1 VAL 55 HB 0.05 0.08 0.11 -0.04 2.12 2.31 1xzuA1 VAL 55 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 1xzuA1 VAL 55 HG23 0.19 0.05 0.04 -0.04 0.95 1.19 1xzuA1 LYS 56 H 0.00 0.48 -0.26 -0.55 8.42 8.08 1xzuA1 LYS 56 HA 0.02 -0.00 0.38 -0.75 4.32 3.96 1xzuA1 LYS 56 HB2 -0.02 0.07 0.20 -0.04 1.87 2.08 1xzuA1 LYS 56 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1xzuA1 LYS 56 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.37 1xzuA1 LYS 56 HG3 -0.02 0.02 -0.05 -0.04 1.46 1.37 1xzuA1 LYS 56 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1xzuA1 LYS 56 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 1xzuA1 LYS 56 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1xzuA1 LYS 56 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1xzuA1 GLY 57 H 0.00 0.71 -0.15 -0.55 8.43 8.45 1xzuA1 GLY 57 HA2 0.03 -0.01 0.41 -0.51 4.01 3.92 1xzuA1 GLY 57 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 1xzuA1 HIS 58 H 0.17 0.45 -0.27 -0.55 8.41 8.21 1xzuA1 HIS 58 HA 0.17 0.04 0.50 -0.75 4.63 4.59 1xzuA1 HIS 58 HB2 0.45 0.08 0.09 -0.04 3.26 3.84 1xzuA1 HIS 58 HB3 0.29 0.02 0.10 -0.04 3.20 3.56 1xzuA1 HIS 58 HD2 0.13 0.01 -0.10 -0.04 6.97 6.96 1xzuA1 HIS 58 HE1 0.23 0.01 -0.02 -0.04 7.75 7.92 1xzuA1 GLY 59 H 0.10 0.85 -0.04 -0.55 8.43 8.80 1xzuA1 GLY 59 HA2 -0.01 0.01 0.19 -0.51 4.01 3.70 1xzuA1 GLY 59 HA3 0.03 0.02 0.20 -0.51 4.01 3.75 1xzuA1 LYS 60 H 0.02 0.51 -0.23 -0.55 8.42 8.16 1xzuA1 LYS 60 HA 0.02 -0.04 0.48 -0.75 4.32 4.03 1xzuA1 LYS 60 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1xzuA1 LYS 60 HB3 0.02 0.13 0.09 -0.04 1.79 1.99 1xzuA1 LYS 60 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.34 1xzuA1 LYS 60 HG3 0.00 -0.08 0.05 -0.04 1.46 1.39 1xzuA1 LYS 60 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1xzuA1 LYS 60 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1xzuA1 LYS 60 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1xzuA1 LYS 60 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1xzuA1 LYS 61 H 0.00 0.42 -0.21 -0.55 8.42 8.07 1xzuA1 LYS 61 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 1xzuA1 LYS 61 HB2 -0.11 0.14 0.15 -0.04 1.87 2.01 1xzuA1 LYS 61 HB3 0.05 -0.05 0.04 -0.04 1.79 1.79 1xzuA1 LYS 61 HG2 0.06 -0.08 0.09 -0.04 1.46 1.49 1xzuA1 LYS 61 HG3 0.11 0.17 0.14 -0.04 1.46 1.84 1xzuA1 LYS 61 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 1xzuA1 LYS 61 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 1xzuA1 LYS 61 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.02 1xzuA1 LYS 61 HE3 0.19 0.03 -0.07 -0.04 2.99 3.09 1xzuA1 VAL 62 H -0.12 0.49 -0.23 -0.55 8.24 7.84 1xzuA1 VAL 62 HA 0.00 0.03 0.42 -0.75 4.13 3.82 1xzuA1 VAL 62 HB -0.02 0.07 0.13 -0.04 2.12 2.25 1xzuA1 VAL 62 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1xzuA1 VAL 62 HG23 -0.25 0.10 0.00 -0.04 0.95 0.75 1xzuA1 ALA 63 H 0.06 0.66 -0.08 -0.55 8.40 8.50 1xzuA1 ALA 63 HA 0.30 -0.02 0.38 -0.75 4.34 4.25 1xzuA1 ALA 63 HB3 0.16 -0.01 -0.00 -0.04 1.41 1.51 1xzuA1 ASP 64 H 0.08 0.89 -0.13 -0.55 8.40 8.69 1xzuA1 ASP 64 HA 0.12 -0.04 0.33 -0.75 4.63 4.28 1xzuA1 ASP 64 HB2 0.05 0.17 0.12 -0.04 2.71 3.02 1xzuA1 ASP 64 HB3 0.06 -0.04 -0.01 -0.04 2.70 2.66 1xzuA1 ALA 65 H 0.05 0.44 -0.34 -0.55 8.40 8.00 1xzuA1 ALA 65 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1xzuA1 ALA 65 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1xzuA1 LEU 66 H 0.01 0.58 -0.08 -0.55 8.37 8.33 1xzuA1 LEU 66 HA -0.17 0.01 0.53 -0.75 4.35 3.96 1xzuA1 LEU 66 HB2 -0.09 0.13 0.20 -0.04 1.64 1.85 1xzuA1 LEU 66 HB3 -0.78 -0.06 0.02 -0.04 1.64 0.78 1xzuA1 LEU 66 HG -0.02 0.14 -0.01 -0.04 1.64 1.71 1xzuA1 LEU 66 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1xzuA1 LEU 66 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1xzuA1 THR 67 H 0.03 0.73 -0.04 -0.55 8.28 8.45 1xzuA1 THR 67 HA -0.25 -0.01 0.38 -0.75 4.39 3.76 1xzuA1 THR 67 HB 0.18 0.12 0.12 -0.04 4.32 4.70 1xzuA1 THR 67 HG23 0.20 -0.01 -0.08 -0.04 1.22 1.28 1xzuA1 ASN 68 H 0.01 0.41 -0.44 -0.55 8.53 7.96 1xzuA1 ASN 68 HA 0.08 -0.01 0.46 -0.75 4.76 4.54 1xzuA1 ASN 68 HB2 0.06 0.08 0.13 -0.04 2.88 3.11 1xzuA1 ASN 68 HB3 0.04 0.15 0.14 -0.04 2.79 3.08 1xzuA1 ASN 68 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1xzuA1 ASN 68 HD22 0.04 0.06 -0.07 -0.04 7.74 7.73 1xzuA1 ALA 69 H -0.04 0.36 -0.30 -0.55 8.40 7.87 1xzuA1 ALA 69 HA 0.07 0.04 0.38 -0.75 4.34 4.07 1xzuA1 ALA 69 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1xzuA1 VAL 70 H -0.11 0.52 -0.17 -0.55 8.24 7.93 1xzuA1 VAL 70 HA -0.13 -0.00 0.42 -0.75 4.13 3.66 1xzuA1 VAL 70 HB -0.22 0.14 0.12 -0.04 2.12 2.12 1xzuA1 VAL 70 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1xzuA1 VAL 70 HG23 -0.77 0.08 -0.02 -0.04 0.95 0.20 1xzuA1 ALA 71 H -0.06 0.53 -0.17 -0.55 8.40 8.15 1xzuA1 ALA 71 HA -0.13 0.01 0.39 -0.75 4.34 3.85 1xzuA1 ALA 71 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 1xzuA1 HIS 72 H 0.01 0.32 -0.68 -0.55 8.41 7.53 1xzuA1 HIS 72 HA 0.01 0.18 0.91 -0.75 4.63 4.97 1xzuA1 HIS 72 HB2 0.00 0.12 0.04 -0.04 3.26 3.39 1xzuA1 HIS 72 HB3 0.00 -0.15 0.08 -0.04 3.20 3.09 1xzuA1 HIS 72 HD2 0.01 0.21 0.00 -0.04 6.97 7.14 1xzuA1 HIS 72 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1xzuA1 VAL 73 H -0.01 0.47 -0.30 -0.55 8.24 7.85 1xzuA1 VAL 73 HA 0.09 0.08 0.36 -0.75 4.13 3.90 1xzuA1 VAL 73 HB -0.02 0.25 0.22 -0.04 2.12 2.53 1xzuA1 VAL 73 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1xzuA1 VAL 73 HG23 0.06 -0.03 0.06 -0.04 0.95 1.00 1xzuA1 ASP 74 H 0.04 0.09 -0.52 -0.55 8.40 7.47 1xzuA1 ASP 74 HA 0.03 0.20 0.89 -0.75 4.63 4.99 1xzuA1 ASP 74 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 1xzuA1 ASP 74 HB3 0.02 -0.00 0.18 -0.04 2.70 2.85 1xzuA1 ASP 75 H 0.07 0.89 -0.07 -0.55 8.40 8.74 1xzuA1 ASP 75 HA 0.02 0.10 0.64 -0.75 4.63 4.63 1xzuA1 ASP 75 HB2 0.05 0.05 -0.30 -0.04 2.71 2.48 1xzuA1 ASP 75 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 1xzuA1 MET 76 H 0.03 0.23 0.01 -0.55 8.47 8.19 1xzuA1 MET 76 HA 0.02 0.07 0.40 -0.75 4.52 4.25 1xzuA1 MET 76 HB2 0.00 0.04 0.08 -0.04 2.15 2.22 1xzuA1 MET 76 HB3 -0.04 -0.01 -0.09 -0.04 2.03 1.85 1xzuA1 MET 76 HG2 0.04 -0.03 -0.01 -0.04 2.63 2.59 1xzuA1 MET 76 HG3 0.07 0.09 -0.06 -0.04 2.56 2.62 1xzuA1 MET 76 HE3 0.09 0.01 0.02 -0.04 2.10 2.18 1xzuA1 PRO 77 HA -0.04 0.09 0.39 -0.51 4.44 4.38 1xzuA1 PRO 77 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1xzuA1 PRO 77 HB3 -0.03 0.08 0.06 -0.04 2.02 2.10 1xzuA1 PRO 77 HG2 -0.01 0.08 0.02 -0.04 2.03 2.07 1xzuA1 PRO 77 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1xzuA1 PRO 77 HD2 -0.00 0.03 -0.19 -0.04 3.68 3.47 1xzuA1 PRO 77 HD3 -0.01 0.10 0.09 -0.04 3.65 3.79 1xzuA1 ASN 78 H -0.02 0.22 -0.34 -0.55 8.53 7.84 1xzuA1 ASN 78 HA -0.03 0.10 0.67 -0.75 4.76 4.75 1xzuA1 ASN 78 HB2 -0.03 0.08 0.11 -0.04 2.88 3.00 1xzuA1 ASN 78 HB3 -0.04 0.00 0.03 -0.04 2.79 2.74 1xzuA1 ASN 78 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1xzuA1 ASN 78 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1xzuA1 ALA 79 H -0.05 0.69 0.15 -0.55 8.40 8.64 1xzuA1 ALA 79 HA -0.15 0.01 0.41 -0.75 4.34 3.85 1xzuA1 ALA 79 HB3 -0.07 0.01 0.05 -0.04 1.41 1.35 1xzuA1 LEU 80 H -0.03 0.44 -0.49 -0.55 8.37 7.74 1xzuA1 LEU 80 HA -0.01 0.09 0.80 -0.75 4.35 4.47 1xzuA1 LEU 80 HB2 -0.04 0.21 -0.01 -0.04 1.64 1.75 1xzuA1 LEU 80 HB3 -0.04 -0.12 0.02 -0.04 1.64 1.47 1xzuA1 LEU 80 HG -0.02 0.01 -0.14 -0.04 1.64 1.44 1xzuA1 LEU 80 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1xzuA1 LEU 80 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 1xzuA1 SER 81 H -0.02 0.34 -0.17 -0.55 8.46 8.06 1xzuA1 SER 81 HA -0.01 0.07 0.41 -0.75 4.49 4.21 1xzuA1 SER 81 HB2 -0.01 0.21 0.24 -0.04 3.95 4.35 1xzuA1 SER 81 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.81 1xzuA1 ALA 82 H 0.01 0.20 -0.27 -0.55 8.40 7.80 1xzuA1 ALA 82 HA 0.03 0.06 0.40 -0.75 4.34 4.07 1xzuA1 ALA 82 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1xzuA1 LEU 83 H 0.04 0.28 -0.11 -0.55 8.37 8.04 1xzuA1 LEU 83 HA 0.14 0.01 0.56 -0.75 4.35 4.30 1xzuA1 LEU 83 HB2 0.07 -0.01 0.14 -0.04 1.64 1.80 1xzuA1 LEU 83 HB3 0.07 0.10 0.08 -0.04 1.64 1.84 1xzuA1 LEU 83 HG 0.28 -0.01 0.03 -0.04 1.64 1.90 1xzuA1 LEU 83 HD13 0.14 -0.01 0.02 -0.04 0.93 1.04 1xzuA1 LEU 83 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1xzuA1 SER 84 H 0.03 0.47 -0.23 -0.55 8.46 8.19 1xzuA1 SER 84 HA 0.03 0.05 0.46 -0.75 4.49 4.28 1xzuA1 SER 84 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.83 1xzuA1 SER 84 HB3 0.00 0.20 0.12 -0.04 3.93 4.21 1xzuA1 ASP 85 H 0.02 0.46 -0.13 -0.55 8.40 8.20 1xzuA1 ASP 85 HA -0.10 0.06 0.45 -0.75 4.63 4.29 1xzuA1 ASP 85 HB2 0.05 0.13 0.23 -0.04 2.71 3.08 1xzuA1 ASP 85 HB3 0.12 -0.04 0.03 -0.04 2.70 2.77 1xzuA1 LEU 86 H 0.04 0.47 -0.11 -0.55 8.37 8.23 1xzuA1 LEU 86 HA -0.00 -0.00 0.46 -0.75 4.35 4.06 1xzuA1 LEU 86 HB2 0.02 0.06 0.15 -0.04 1.64 1.82 1xzuA1 LEU 86 HB3 0.05 0.10 0.22 -0.04 1.64 1.98 1xzuA1 LEU 86 HG -0.17 -0.06 -0.19 -0.04 1.64 1.18 1xzuA1 LEU 86 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1xzuA1 LEU 86 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.79 1xzuA1 HIS 87 H 0.18 0.57 -0.11 -0.55 8.41 8.50 1xzuA1 HIS 87 HA 0.05 -0.07 0.57 -0.75 4.63 4.43 1xzuA1 HIS 87 HB2 0.15 0.21 0.20 -0.04 3.26 3.78 1xzuA1 HIS 87 HB3 0.34 -0.03 0.05 -0.04 3.20 3.53 1xzuA1 HIS 87 HD2 0.15 -0.03 -0.00 -0.04 6.97 7.04 1xzuA1 HIS 87 HE1 0.11 -0.05 -0.00 -0.04 7.75 7.77 1xzuA1 ALA 88 H -0.09 0.46 -0.21 -0.55 8.40 8.01 1xzuA1 ALA 88 HA -1.02 0.05 0.50 -0.75 4.34 3.12 1xzuA1 ALA 88 HB3 -0.47 0.03 -0.11 -0.04 1.41 0.82 1xzuA1 HIS 89 H -0.26 0.44 -0.05 -0.55 8.41 7.99 1xzuA1 HIS 89 HA -0.10 0.23 0.97 -0.75 4.63 4.98 1xzuA1 HIS 89 HB2 -0.04 0.05 0.08 -0.04 3.26 3.32 1xzuA1 HIS 89 HB3 -0.04 -0.07 0.03 -0.04 3.20 3.07 1xzuA1 HIS 89 HD2 -0.08 0.11 -0.15 -0.04 6.97 6.81 1xzuA1 HIS 89 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.63 1xzuA1 LYS 90 H -0.03 0.37 0.07 -0.55 8.42 8.28 1xzuA1 LYS 90 HA -0.01 0.21 0.97 -0.75 4.32 4.74 1xzuA1 LYS 90 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 1xzuA1 LYS 90 HB3 -0.03 0.01 0.20 -0.04 1.79 1.93 1xzuA1 LYS 90 HG2 -0.04 0.06 -0.18 -0.04 1.46 1.25 1xzuA1 LYS 90 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1xzuA1 LYS 90 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 1xzuA1 LYS 90 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1xzuA1 LYS 90 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 1xzuA1 LYS 90 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1xzuA1 LEU 91 H -0.08 0.41 0.23 -0.55 8.37 8.38 1xzuA1 LEU 91 HA -0.05 0.07 0.48 -0.75 4.35 4.10 1xzuA1 LEU 91 HB2 -0.11 -0.00 0.14 -0.04 1.64 1.63 1xzuA1 LEU 91 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.52 1xzuA1 LEU 91 HG -0.14 0.02 0.06 -0.04 1.64 1.54 1xzuA1 LEU 91 HD13 -0.50 -0.02 -0.07 -0.04 0.93 0.29 1xzuA1 LEU 91 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1xzuA1 ARG 92 H -0.06 0.20 -0.23 -0.55 8.46 7.82 1xzuA1 ARG 92 HA -0.14 0.13 0.29 -0.75 4.34 3.87 1xzuA1 ARG 92 HB2 0.00 0.08 -0.55 -0.04 1.90 1.39 1xzuA1 ARG 92 HB3 0.03 -0.11 0.10 -0.04 1.80 1.79 1xzuA1 ARG 92 HG2 -0.12 -0.04 -0.02 -0.04 1.67 1.46 1xzuA1 ARG 92 HG3 -0.14 0.09 -0.31 -0.04 1.67 1.26 1xzuA1 ARG 92 HD2 -0.02 -0.12 -0.06 -0.04 3.22 2.98 1xzuA1 ARG 92 HD3 -0.03 0.07 -0.07 -0.04 3.22 3.15 1xzuA1 VAL 93 H 0.22 0.14 -0.08 -0.55 8.24 7.97 1xzuA1 VAL 93 HA -0.21 0.06 0.54 -0.75 4.13 3.76 1xzuA1 VAL 93 HB 0.19 -0.02 0.02 -0.04 2.12 2.27 1xzuA1 VAL 93 HG13 -0.75 0.02 -0.09 -0.04 0.97 0.10 1xzuA1 VAL 93 HG23 -0.19 -0.00 -0.07 -0.04 0.95 0.64 1xzuA1 GLY 94 H 0.14 0.11 0.17 -0.55 8.43 8.30 1xzuA1 GLY 94 HA2 0.23 0.18 0.48 -0.51 4.01 4.40 1xzuA1 GLY 94 HA3 0.16 -0.04 0.33 -0.51 4.01 3.96 1xzuA1 PRO 95 HA 0.06 0.12 0.35 -0.51 4.44 4.46 1xzuA1 PRO 95 HB2 -0.03 -0.06 0.04 -0.04 2.28 2.20 1xzuA1 PRO 95 HB3 -0.13 0.05 0.01 -0.04 2.02 1.92 1xzuA1 PRO 95 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 1xzuA1 PRO 95 HG3 -0.38 0.13 0.11 -0.04 2.03 1.85 1xzuA1 PRO 95 HD2 0.07 0.05 0.21 -0.04 3.68 3.96 1xzuA1 PRO 95 HD3 0.12 0.30 0.25 -0.04 3.65 4.27 1xzuA1 VAL 96 H 0.04 0.16 -0.21 -0.55 8.24 7.68 1xzuA1 VAL 96 HA 0.00 0.06 0.45 -0.75 4.13 3.89 1xzuA1 VAL 96 HB -0.02 0.01 0.06 -0.04 2.12 2.13 1xzuA1 VAL 96 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1xzuA1 VAL 96 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 1xzuA1 ASN 97 H 0.00 0.52 -0.46 -0.55 8.53 8.05 1xzuA1 ASN 97 HA -0.10 0.07 0.42 -0.75 4.76 4.40 1xzuA1 ASN 97 HB2 -0.37 0.13 -0.03 -0.04 2.88 2.58 1xzuA1 ASN 97 HB3 -0.18 -0.03 0.04 -0.04 2.79 2.58 1xzuA1 ASN 97 HD21 0.19 -0.02 0.00 -0.04 7.03 7.17 1xzuA1 ASN 97 HD22 -0.10 0.36 0.07 -0.04 7.74 8.03 1xzuA1 PHE 98 H 0.13 0.50 -0.28 -0.55 8.34 8.14 1xzuA1 PHE 98 HA -0.09 0.04 0.44 -0.75 4.62 4.26 1xzuA1 PHE 98 HB2 -0.13 0.19 0.12 -0.04 3.15 3.29 1xzuA1 PHE 98 HB3 -0.12 -0.05 0.03 -0.04 3.06 2.88 1xzuA1 PHE 98 HD2 -0.16 0.02 0.02 -0.04 7.28 7.11 1xzuA1 PHE 98 HE2 -0.25 0.09 -0.18 -0.04 7.38 6.99 1xzuA1 PHE 98 HZ -0.02 0.02 -0.08 -0.04 7.32 7.20 1xzuA1 LYS 99 H 0.04 0.32 -0.18 -0.55 8.42 8.05 1xzuA1 LYS 99 HA 0.01 0.03 0.38 -0.75 4.32 3.98 1xzuA1 LYS 99 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 1xzuA1 LYS 99 HB3 -0.01 0.02 0.08 -0.04 1.79 1.83 1xzuA1 LYS 99 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1xzuA1 LYS 99 HG3 -0.10 0.12 -0.05 -0.04 1.46 1.39 1xzuA1 LYS 99 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1xzuA1 LYS 99 HD3 -0.09 0.00 -0.05 -0.04 1.68 1.51 1xzuA1 LYS 99 HE2 -0.18 0.02 -0.27 -0.04 2.99 2.52 1xzuA1 LYS 99 HE3 -0.05 -0.07 -0.07 -0.04 2.99 2.76 1xzuA1 LEU 100 H -0.12 0.25 -0.58 -0.55 8.37 7.37 1xzuA1 LEU 100 HA -0.37 0.07 0.47 -0.75 4.35 3.77 1xzuA1 LEU 100 HB2 -0.22 0.15 0.10 -0.04 1.64 1.62 1xzuA1 LEU 100 HB3 -0.75 -0.01 0.05 -0.04 1.64 0.89 1xzuA1 LEU 100 HG -0.25 0.14 0.03 -0.04 1.64 1.52 1xzuA1 LEU 100 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 1xzuA1 LEU 100 HD23 -0.91 -0.01 -0.05 -0.04 0.89 -0.12 1xzuA1 LEU 101 H -0.08 0.39 -0.13 -0.55 8.37 8.01 1xzuA1 LEU 101 HA -0.01 0.06 0.46 -0.75 4.35 4.11 1xzuA1 LEU 101 HB2 -0.09 0.06 0.08 -0.04 1.64 1.65 1xzuA1 LEU 101 HB3 -0.05 0.10 0.15 -0.04 1.64 1.80 1xzuA1 LEU 101 HG -0.00 -0.05 -0.16 -0.04 1.64 1.39 1xzuA1 LEU 101 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 1xzuA1 LEU 101 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1xzuA1 SER 102 H 0.02 0.66 0.00 -0.55 8.46 8.60 1xzuA1 SER 102 HA 0.05 -0.02 0.30 -0.75 4.49 4.07 1xzuA1 SER 102 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 1xzuA1 SER 102 HB3 0.06 -0.03 -0.04 -0.04 3.93 3.88 1xzuA1 HIS 103 H 0.12 0.47 -0.43 -0.55 8.41 8.02 1xzuA1 HIS 103 HA 0.07 -0.03 0.32 -0.75 4.63 4.24 1xzuA1 HIS 103 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 1xzuA1 HIS 103 HB3 0.01 0.17 0.14 -0.04 3.20 3.49 1xzuA1 HIS 103 HD2 0.41 0.07 -0.11 -0.04 6.97 7.30 1xzuA1 HIS 103 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.75 1xzuA1 CYS 104 H 0.09 0.43 -0.18 -0.55 8.50 8.30 1xzuA1 CYS 104 HA -0.15 -0.00 0.49 -0.75 4.58 4.16 1xzuA1 CYS 104 HB2 0.03 0.06 0.15 -0.04 2.97 3.17 1xzuA1 CYS 104 HB3 -0.01 -0.04 0.13 -0.04 2.97 3.02 1xzuA1 LEU 105 H 0.02 0.68 -0.22 -0.55 8.37 8.30 1xzuA1 LEU 105 HA 0.04 -0.01 0.49 -0.75 4.35 4.12 1xzuA1 LEU 105 HB2 0.06 0.22 0.09 -0.04 1.64 1.96 1xzuA1 LEU 105 HB3 0.11 0.01 -0.02 -0.04 1.64 1.70 1xzuA1 LEU 105 HG 0.20 -0.04 -0.04 -0.04 1.64 1.72 1xzuA1 LEU 105 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 1xzuA1 LEU 105 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1xzuA1 LEU 106 H 0.00 0.62 -0.10 -0.55 8.37 8.35 1xzuA1 LEU 106 HA 0.03 -0.03 0.42 -0.75 4.35 4.02 1xzuA1 LEU 106 HB2 0.01 0.23 0.20 -0.04 1.64 2.03 1xzuA1 LEU 106 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1xzuA1 LEU 106 HG 0.15 0.06 -0.07 -0.04 1.64 1.73 1xzuA1 LEU 106 HD13 0.25 -0.02 -0.05 -0.04 0.93 1.08 1xzuA1 LEU 106 HD23 0.28 -0.03 -0.09 -0.04 0.89 1.01 1xzuA1 VAL 107 H -0.22 0.49 -0.10 -0.55 8.24 7.86 1xzuA1 VAL 107 HA -0.26 0.01 0.44 -0.75 4.13 3.57 1xzuA1 VAL 107 HB -0.21 0.09 0.15 -0.04 2.12 2.11 1xzuA1 VAL 107 HG13 -0.13 -0.01 -0.11 -0.04 0.97 0.68 1xzuA1 VAL 107 HG23 -0.33 0.02 0.01 -0.04 0.95 0.61 1xzuA1 THR 108 H -0.12 0.47 -0.26 -0.55 8.28 7.82 1xzuA1 THR 108 HA -0.10 0.02 0.33 -0.75 4.39 3.89 1xzuA1 THR 108 HB -0.05 0.07 0.10 -0.04 4.32 4.39 1xzuA1 THR 108 HG23 -0.12 0.03 -0.06 -0.04 1.22 1.04 1xzuA1 LEU 109 H -0.13 0.52 -0.15 -0.55 8.37 8.06 1xzuA1 LEU 109 HA -0.18 0.00 0.41 -0.75 4.35 3.84 1xzuA1 LEU 109 HB2 -0.12 0.08 0.10 -0.04 1.64 1.66 1xzuA1 LEU 109 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1xzuA1 LEU 109 HG 0.06 0.41 0.11 -0.04 1.64 2.17 1xzuA1 LEU 109 HD13 0.29 -0.03 -0.08 -0.04 0.93 1.06 1xzuA1 LEU 109 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 1xzuA1 ALA 110 H -0.62 0.58 -0.19 -0.55 8.40 7.62 1xzuA1 ALA 110 HA -0.85 -0.01 0.28 -0.75 4.34 3.01 1xzuA1 ALA 110 HB3 -0.86 0.03 0.07 -0.04 1.41 0.62 1xzuA1 ALA 111 H -0.29 0.46 -0.33 -0.55 8.40 7.69 1xzuA1 ALA 111 HA -0.23 -0.01 0.36 -0.75 4.34 3.70 1xzuA1 ALA 111 HB3 -0.29 0.00 0.06 -0.04 1.41 1.14 1xzuA1 HIS 112 H -0.20 0.38 -0.48 -0.55 8.41 7.56 1xzuA1 HIS 112 HA -0.20 0.21 1.11 -0.75 4.63 4.99 1xzuA1 HIS 112 HB2 -0.61 0.02 0.04 -0.04 3.26 2.68 1xzuA1 HIS 112 HB3 -0.33 -0.08 0.03 -0.04 3.20 2.78 1xzuA1 HIS 112 HD2 -0.55 0.36 -0.04 -0.04 6.97 6.69 1xzuA1 HIS 112 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.56 1xzuA1 LEU 113 H -0.10 0.66 0.01 -0.55 8.37 8.39 1xzuA1 LEU 113 HA 0.00 0.13 0.83 -0.75 4.35 4.57 1xzuA1 LEU 113 HB2 0.05 0.06 0.08 -0.04 1.64 1.80 1xzuA1 LEU 113 HB3 0.07 -0.21 0.11 -0.04 1.64 1.57 1xzuA1 LEU 113 HG -0.01 0.04 -0.10 -0.04 1.64 1.53 1xzuA1 LEU 113 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1xzuA1 LEU 113 HD23 0.04 0.04 -0.17 -0.04 0.89 0.75 1xzuA1 PRO 114 HA 0.03 0.16 0.37 -0.51 4.44 4.49 1xzuA1 PRO 114 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 1xzuA1 PRO 114 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 1xzuA1 PRO 114 HG2 -0.01 -0.17 0.07 -0.04 2.03 1.89 1xzuA1 PRO 114 HG3 -0.03 0.08 0.01 -0.04 2.03 2.04 1xzuA1 PRO 114 HD2 -0.03 0.36 -0.35 -0.04 3.68 3.62 1xzuA1 PRO 114 HD3 -0.07 0.25 -0.31 -0.04 3.65 3.47 1xzuA1 ALA 115 H 0.02 0.12 -0.17 -0.55 8.40 7.82 1xzuA1 ALA 115 HA 0.03 0.12 0.41 -0.75 4.34 4.14 1xzuA1 ALA 115 HB3 0.02 0.00 0.03 -0.04 1.41 1.41 1xzuA1 GLU 116 H 0.06 0.09 -0.23 -0.55 8.60 7.97 1xzuA1 GLU 116 HA 0.04 0.15 0.68 -0.75 4.29 4.41 1xzuA1 GLU 116 HB2 0.08 -0.01 -0.06 -0.04 2.09 2.06 1xzuA1 GLU 116 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1xzuA1 GLU 116 HG2 0.06 0.02 0.04 -0.04 2.34 2.43 1xzuA1 GLU 116 HG3 0.05 0.05 0.02 -0.04 2.34 2.41 1xzuA1 PHE 117 H 0.19 0.55 -0.28 -0.55 8.34 8.24 1xzuA1 PHE 117 HA 0.02 -0.03 0.46 -0.75 4.62 4.32 1xzuA1 PHE 117 HB2 -0.02 0.08 -0.01 -0.04 3.15 3.16 1xzuA1 PHE 117 HB3 -0.02 0.07 0.14 -0.04 3.06 3.21 1xzuA1 PHE 117 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1xzuA1 PHE 117 HE2 -0.21 -0.02 -0.05 -0.04 7.38 7.06 1xzuA1 PHE 117 HZ -0.72 -0.01 -0.04 -0.04 7.32 6.51 1xzuA1 THR 118 H -0.06 0.49 0.03 -0.55 8.28 8.19 1xzuA1 THR 118 HA -0.03 0.25 0.61 -0.75 4.39 4.46 1xzuA1 THR 118 HB -0.03 0.00 0.15 -0.04 4.32 4.40 1xzuA1 THR 118 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 1xzuA1 PRO 119 HA -0.07 0.11 0.40 -0.51 4.44 4.37 1xzuA1 PRO 119 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.28 1xzuA1 PRO 119 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 1xzuA1 PRO 119 HG2 -0.01 0.07 0.10 -0.04 2.03 2.15 1xzuA1 PRO 119 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1xzuA1 PRO 119 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 1xzuA1 PRO 119 HD3 -0.01 0.25 0.26 -0.04 3.65 4.10 1xzuA1 ALA 120 H -0.05 0.15 -0.19 -0.55 8.40 7.75 1xzuA1 ALA 120 HA -0.05 0.10 0.49 -0.75 4.34 4.13 1xzuA1 ALA 120 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1xzuA1 VAL 121 H -0.09 0.12 -0.19 -0.55 8.24 7.54 1xzuA1 VAL 121 HA -0.03 0.02 0.49 -0.75 4.13 3.85 1xzuA1 VAL 121 HB -0.12 0.04 0.26 -0.04 2.12 2.25 1xzuA1 VAL 121 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 1xzuA1 VAL 121 HG23 -0.01 -0.00 0.11 -0.04 0.95 1.00 1xzuA1 HIS 122 H -0.25 0.73 -0.17 -0.55 8.41 8.16 1xzuA1 HIS 122 HA -0.44 0.04 0.35 -0.75 4.63 3.82 1xzuA1 HIS 122 HB2 -1.06 0.09 -0.07 -0.04 3.26 2.19 1xzuA1 HIS 122 HB3 -0.29 0.12 0.10 -0.04 3.20 3.08 1xzuA1 HIS 122 HD2 -0.00 0.02 -0.07 -0.04 6.97 6.88 1xzuA1 HIS 122 HE1 0.16 -0.01 -0.06 -0.04 7.75 7.80 1xzuA1 ALA 123 H -0.07 0.50 -0.13 -0.55 8.40 8.15 1xzuA1 ALA 123 HA -0.05 0.05 0.45 -0.75 4.34 4.04 1xzuA1 ALA 123 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 1xzuA1 SER 124 H 0.00 0.39 -0.27 -0.55 8.46 8.03 1xzuA1 SER 124 HA 0.04 -0.00 0.46 -0.75 4.49 4.23 1xzuA1 SER 124 HB2 0.01 0.13 0.19 -0.04 3.95 4.24 1xzuA1 SER 124 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1xzuA1 LEU 125 H 0.09 0.60 -0.10 -0.55 8.37 8.41 1xzuA1 LEU 125 HA 0.21 -0.00 0.45 -0.75 4.35 4.25 1xzuA1 LEU 125 HB2 0.18 0.15 0.18 -0.04 1.64 2.10 1xzuA1 LEU 125 HB3 0.26 -0.02 -0.02 -0.04 1.64 1.82 1xzuA1 LEU 125 HG 0.12 0.09 0.00 -0.04 1.64 1.82 1xzuA1 LEU 125 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.11 1xzuA1 LEU 125 HD23 0.19 -0.02 0.01 -0.04 0.89 1.02 1xzuA1 ASP 126 H 0.15 0.41 -0.35 -0.55 8.40 8.07 1xzuA1 ASP 126 HA 0.15 0.02 0.46 -0.75 4.63 4.50 1xzuA1 ASP 126 HB2 0.25 0.10 0.09 -0.04 2.71 3.11 1xzuA1 ASP 126 HB3 0.10 0.07 0.15 -0.04 2.70 2.97 1xzuA1 LYS 127 H 0.08 0.56 -0.04 -0.55 8.42 8.47 1xzuA1 LYS 127 HA 0.04 0.04 0.38 -0.75 4.32 4.02 1xzuA1 LYS 127 HB2 0.07 0.05 0.11 -0.04 1.87 2.06 1xzuA1 LYS 127 HB3 0.04 0.00 0.00 -0.04 1.79 1.79 1xzuA1 LYS 127 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1xzuA1 LYS 127 HG3 0.03 0.26 0.15 -0.04 1.46 1.86 1xzuA1 LYS 127 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1xzuA1 LYS 127 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 1xzuA1 LYS 127 HE2 0.03 -0.11 0.02 -0.04 2.99 2.88 1xzuA1 LYS 127 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 1xzuA1 PHE 128 H 0.22 0.44 -0.36 -0.55 8.34 8.09 1xzuA1 PHE 128 HA -0.02 0.00 0.38 -0.75 4.62 4.23 1xzuA1 PHE 128 HB2 0.00 0.02 0.08 -0.04 3.15 3.21 1xzuA1 PHE 128 HB3 0.02 0.08 0.17 -0.04 3.06 3.29 1xzuA1 PHE 128 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.19 1xzuA1 PHE 128 HE2 -0.22 0.03 -0.12 -0.04 7.38 7.02 1xzuA1 PHE 128 HZ -0.28 0.02 -0.11 -0.04 7.32 6.91 1xzuA1 LEU 129 H 0.14 0.67 -0.06 -0.55 8.37 8.57 1xzuA1 LEU 129 HA -0.30 -0.03 0.49 -0.75 4.35 3.76 1xzuA1 LEU 129 HB2 0.07 0.13 0.16 -0.04 1.64 1.96 1xzuA1 LEU 129 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 1xzuA1 LEU 129 HG 0.23 0.09 0.08 -0.04 1.64 2.00 1xzuA1 LEU 129 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 1xzuA1 LEU 129 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1xzuA1 ALA 130 H -0.02 0.54 -0.38 -0.55 8.40 8.00 1xzuA1 ALA 130 HA -0.05 -0.00 0.45 -0.75 4.34 3.98 1xzuA1 ALA 130 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1xzuA1 SER 131 H -0.10 0.54 -0.13 -0.55 8.46 8.22 1xzuA1 SER 131 HA -0.10 0.04 0.49 -0.75 4.49 4.17 1xzuA1 SER 131 HB2 -0.13 0.18 0.18 -0.04 3.95 4.13 1xzuA1 SER 131 HB3 -0.09 -0.07 -0.05 -0.04 3.93 3.68 1xzuA1 VAL 132 H -0.34 0.57 -0.07 -0.55 8.24 7.84 1xzuA1 VAL 132 HA -0.24 0.02 0.45 -0.75 4.13 3.60 1xzuA1 VAL 132 HB -0.36 0.12 0.13 -0.04 2.12 1.97 1xzuA1 VAL 132 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.56 1xzuA1 VAL 132 HG23 -0.75 0.03 -0.02 -0.04 0.95 0.17 1xzuA1 SER 133 H -0.17 0.51 -0.24 -0.55 8.46 8.01 1xzuA1 SER 133 HA -0.27 -0.01 0.39 -0.75 4.49 3.85 1xzuA1 SER 133 HB2 -0.11 0.16 0.14 -0.04 3.95 4.10 1xzuA1 SER 133 HB3 -0.15 -0.06 -0.03 -0.04 3.93 3.65 1xzuA1 THR 134 H -0.17 0.41 -0.30 -0.55 8.28 7.67 1xzuA1 THR 134 HA -0.20 0.02 0.34 -0.75 4.39 3.79 1xzuA1 THR 134 HB -0.11 0.12 0.13 -0.04 4.32 4.42 1xzuA1 THR 134 HG23 -0.09 -0.02 -0.07 -0.04 1.22 1.00 1xzuA1 VAL 135 H -0.17 0.40 -0.34 -0.55 8.24 7.58 1xzuA1 VAL 135 HA -0.10 0.05 0.54 -0.75 4.13 3.87 1xzuA1 VAL 135 HB -0.13 0.16 0.14 -0.04 2.12 2.24 1xzuA1 VAL 135 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 1xzuA1 VAL 135 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.80 1xzuA1 LEU 136 H -0.24 0.55 -0.07 -0.55 8.37 8.07 1xzuA1 LEU 136 HA -0.12 -0.03 0.35 -0.75 4.35 3.80 1xzuA1 LEU 136 HB2 -0.50 0.09 0.08 -0.04 1.64 1.26 1xzuA1 LEU 136 HB3 -0.32 -0.03 0.05 -0.04 1.64 1.29 1xzuA1 LEU 136 HG -0.17 0.17 0.02 -0.04 1.64 1.63 1xzuA1 LEU 136 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 1xzuA1 LEU 136 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 1xzuA1 THR 137 H -0.33 0.19 -0.86 -0.55 8.28 6.74 1xzuA1 THR 137 HA -0.49 0.13 0.72 -0.75 4.39 3.99 1xzuA1 THR 137 HB -0.56 0.40 0.07 -0.04 4.32 4.19 1xzuA1 THR 137 HG23 -0.34 -0.01 -0.07 -0.04 1.22 0.75 1xzuA1 SER 138 H -0.12 0.42 -0.23 -0.55 8.46 7.98 1xzuA1 SER 138 HA -0.07 0.05 0.48 -0.75 4.49 4.19 1xzuA1 SER 138 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1xzuA1 SER 138 HB3 -0.08 0.14 0.25 -0.04 3.93 4.20 1xzuA1 LYS 139 H 0.04 0.17 -0.31 -0.55 8.42 7.77 1xzuA1 LYS 139 HA 0.03 0.19 0.69 -0.75 4.32 4.48 1xzuA1 LYS 139 HB2 -0.08 0.09 -0.09 -0.04 1.87 1.75 1xzuA1 LYS 139 HB3 -0.06 0.00 0.10 -0.04 1.79 1.79 1xzuA1 LYS 139 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.42 1xzuA1 LYS 139 HG3 0.00 -0.03 -0.19 -0.04 1.46 1.20 1xzuA1 LYS 139 HD2 -0.02 -0.01 -0.29 -0.04 1.69 1.33 1xzuA1 LYS 139 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 1xzuA1 LYS 139 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xzuA1 LYS 139 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1xzuA1 TYR 140 H 0.22 0.32 -0.52 -0.55 8.29 7.76 1xzuA1 TYR 140 HA -0.05 0.09 0.40 -0.75 4.56 4.25 1xzuA1 TYR 140 HB2 -0.05 0.14 0.11 -0.04 3.06 3.21 1xzuA1 TYR 140 HB3 -0.01 -0.06 -0.03 -0.04 2.98 2.84 1xzuA1 TYR 140 HD2 -0.04 -0.12 -0.05 -0.04 7.15 6.90 1xzuA1 TYR 140 HE2 0.01 0.14 -0.09 -0.04 6.85 6.87 1xzuA1 ARG 141 H 0.09 0.27 -0.24 -0.55 8.46 8.03 1xzuA1 ARG 141 HA 0.05 0.21 0.29 -0.75 4.34 4.14 1xzuA1 ARG 141 HB2 0.04 -0.04 0.04 -0.04 1.90 1.90 1xzuA1 ARG 141 HB3 0.06 0.17 -0.02 -0.04 1.80 1.96 1xzuA1 ARG 141 HG2 0.10 -0.06 -0.29 -0.04 1.67 1.37 1xzuA1 ARG 141 HG3 0.04 -0.00 -0.03 -0.04 1.67 1.64 1xzuA1 ARG 141 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.18 1xzuA1 ARG 141 HD3 0.07 0.02 -0.08 -0.04 3.22 3.19