============================================================================= 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. HIS 6 0.900 14.185 -7.206 14.552 -99.200 -91.000 PHE 17 1.000 28.235 4.713 6.984 -99.200 -91.000 PHE 28 1.000 22.648 2.859 16.591 -99.200 -91.000 TYR 36 0.840 19.103 4.451 26.625 -99.200 -91.000 TYR 37 0.840 18.888 3.521 20.933 -99.200 -91.000 PHE 42 1.000 10.608 4.840 14.721 -99.200 -91.000 HIS 43 0.900 11.283 11.767 19.627 -99.200 -91.000 PHE 49 1.000 13.729 17.771 8.355 -99.200 -91.000 TRP 67 1.040 31.108 6.804 27.183 -99.200 -91.000 TRP6 67 1.020 30.767 7.258 24.886 -99.200 -91.000 PHE 71 1.000 28.171 10.712 21.554 -99.200 -91.000 TYR 75 0.840 29.869 18.069 12.725 -99.200 -91.000 TYR 78 0.840 36.172 10.610 2.557 -99.200 -91.000 HIS 81 0.900 22.740 14.902 7.473 -99.200 -91.000 PHE 101 1.000 18.351 5.999 16.127 -99.200 -91.000 PHE 102 1.000 18.560 13.434 12.056 -99.200 -91.000 TYR 105 0.840 10.601 9.984 6.491 -99.200 -91.000 HIS 110 0.900 17.999 21.551 5.895 -99.200 -91.000 TYR 115 0.840 21.243 18.245 13.202 -99.200 -91.000 PHE 118 1.000 24.380 6.607 14.103 -99.200 -91.000 TYR 141 0.840 5.611 18.655 12.095 -99.200 -91.000 HIS 148 0.900 5.364 1.451 21.177 -99.200 -91.000 HIS 155 0.900 21.802 -8.078 11.340 -99.200 -91.000 PHE 159 1.000 37.556 -12.017 15.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyhA1 MET 1 HA 0.03 -0.09 0.18 -0.75 4.52 3.89 1xyhA1 MET 1 HB2 0.03 0.03 0.20 -0.04 2.15 2.37 1xyhA1 MET 1 HB3 0.02 -0.04 0.10 -0.04 2.03 2.07 1xyhA1 MET 1 HG2 0.03 0.02 0.01 -0.04 2.63 2.65 1xyhA1 MET 1 HG3 0.03 0.01 -0.22 -0.04 2.56 2.35 1xyhA1 MET 1 HE3 0.05 -0.00 0.03 -0.04 2.10 2.13 1xyhA1 SER 2 H 0.06 0.44 0.23 -0.55 8.46 8.64 1xyhA1 SER 2 HA 0.05 0.15 1.06 -0.75 4.49 5.00 1xyhA1 SER 2 HB2 0.06 0.01 -0.04 -0.04 3.95 3.94 1xyhA1 SER 2 HB3 0.17 0.06 0.10 -0.04 3.93 4.22 1xyhA1 VAL 3 H 0.08 0.71 0.43 -0.55 8.24 8.91 1xyhA1 VAL 3 HA -0.14 0.20 1.05 -0.75 4.13 4.49 1xyhA1 VAL 3 HB 0.12 -0.03 0.01 -0.04 2.12 2.18 1xyhA1 VAL 3 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 1xyhA1 VAL 3 HG23 0.05 -0.02 -0.27 -0.04 0.95 0.67 1xyhA1 THR 4 H -0.21 0.68 0.40 -0.55 8.28 8.60 1xyhA1 THR 4 HA -0.01 0.26 1.14 -0.75 4.39 5.02 1xyhA1 THR 4 HB -0.14 -0.00 0.13 -0.04 4.32 4.26 1xyhA1 THR 4 HG23 -0.32 -0.03 -0.30 -0.04 1.22 0.53 1xyhA1 LEU 5 H -0.06 0.75 0.33 -0.55 8.37 8.84 1xyhA1 LEU 5 HA -0.07 0.16 0.93 -0.75 4.35 4.62 1xyhA1 LEU 5 HB2 0.08 -0.06 0.23 -0.04 1.64 1.85 1xyhA1 LEU 5 HB3 0.11 0.03 -0.03 -0.04 1.64 1.71 1xyhA1 LEU 5 HG 0.07 0.03 -0.08 -0.04 1.64 1.62 1xyhA1 LEU 5 HD13 0.24 -0.00 -0.12 -0.04 0.93 1.01 1xyhA1 LEU 5 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 1xyhA1 HIS 6 H -0.05 0.65 0.29 -0.55 8.41 8.76 1xyhA1 HIS 6 HA 0.07 0.09 0.77 -0.75 4.63 4.81 1xyhA1 HIS 6 HB2 0.05 -0.07 0.26 -0.04 3.26 3.46 1xyhA1 HIS 6 HB3 0.05 0.04 0.05 -0.04 3.20 3.30 1xyhA1 HIS 6 HD2 0.02 -0.04 -0.44 -0.04 6.97 6.45 1xyhA1 HIS 6 HE1 0.06 -0.01 -0.12 -0.04 7.75 7.64 1xyhA1 THR 7 H 0.14 0.58 0.33 -0.55 8.28 8.78 1xyhA1 THR 7 HA 0.19 0.17 0.96 -0.75 4.39 4.96 1xyhA1 THR 7 HB 0.29 0.03 0.08 -0.04 4.32 4.69 1xyhA1 THR 7 HG23 0.26 0.03 -0.14 -0.04 1.22 1.33 1xyhA1 ASP 8 H 0.19 0.43 0.26 -0.55 8.40 8.73 1xyhA1 ASP 8 HA 0.10 0.08 0.43 -0.75 4.63 4.48 1xyhA1 ASP 8 HB2 0.15 -0.04 0.18 -0.04 2.71 2.96 1xyhA1 ASP 8 HB3 0.10 0.05 0.09 -0.04 2.70 2.91 1xyhA1 VAL 9 H 0.08 0.05 -0.33 -0.55 8.24 7.48 1xyhA1 VAL 9 HA 0.04 0.28 0.98 -0.75 4.13 4.67 1xyhA1 VAL 9 HB 0.01 -0.00 0.16 -0.04 2.12 2.24 1xyhA1 VAL 9 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1xyhA1 VAL 9 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 1xyhA1 GLY 10 H 0.07 0.43 -0.25 -0.55 8.43 8.13 1xyhA1 GLY 10 HA2 0.06 0.01 0.27 -0.51 4.01 3.85 1xyhA1 GLY 10 HA3 0.04 0.19 0.94 -0.51 4.01 4.67 1xyhA1 ASP 11 H 0.07 0.11 0.20 -0.55 8.40 8.24 1xyhA1 ASP 11 HA 0.07 0.37 1.09 -0.75 4.63 5.41 1xyhA1 ASP 11 HB2 0.09 -0.05 0.09 -0.04 2.71 2.80 1xyhA1 ASP 11 HB3 0.06 -0.02 -0.06 -0.04 2.70 2.65 1xyhA1 ILE 12 H 0.01 0.43 0.27 -0.55 8.25 8.40 1xyhA1 ILE 12 HA 0.02 0.18 1.02 -0.75 4.18 4.65 1xyhA1 ILE 12 HB 0.06 -0.04 0.14 -0.04 1.89 2.01 1xyhA1 ILE 12 HG12 0.03 0.08 -0.15 -0.04 1.49 1.41 1xyhA1 ILE 12 HG13 0.05 -0.04 -0.56 -0.04 1.21 0.62 1xyhA1 ILE 12 HG23 0.02 0.00 -0.18 -0.04 0.93 0.74 1xyhA1 ILE 12 HD13 0.05 0.00 -0.19 -0.04 0.88 0.70 1xyhA1 LYS 13 H 0.02 0.70 0.33 -0.55 8.42 8.91 1xyhA1 LYS 13 HA 0.04 0.25 1.11 -0.75 4.32 4.97 1xyhA1 LYS 13 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 1xyhA1 LYS 13 HB3 0.02 -0.06 0.22 -0.04 1.79 1.93 1xyhA1 LYS 13 HG2 0.01 -0.12 -0.23 -0.04 1.46 1.07 1xyhA1 LYS 13 HG3 0.08 0.14 -0.07 -0.04 1.46 1.57 1xyhA1 LYS 13 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 1xyhA1 LYS 13 HD3 -0.05 0.03 -0.10 -0.04 1.68 1.52 1xyhA1 LYS 13 HE2 -0.07 0.02 -0.13 -0.04 2.99 2.77 1xyhA1 LYS 13 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1xyhA1 ILE 14 H 0.01 0.94 0.49 -0.55 8.25 9.15 1xyhA1 ILE 14 HA -0.09 0.27 1.14 -0.75 4.18 4.74 1xyhA1 ILE 14 HB -0.05 -0.02 0.04 -0.04 1.89 1.82 1xyhA1 ILE 14 HG12 -0.12 0.02 -0.28 -0.04 1.49 1.07 1xyhA1 ILE 14 HG13 -0.03 -0.06 -0.48 -0.04 1.21 0.59 1xyhA1 ILE 14 HG23 -0.36 -0.01 -0.32 -0.04 0.93 0.20 1xyhA1 ILE 14 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.57 1xyhA1 GLU 15 H -0.16 0.68 0.41 -0.55 8.60 8.98 1xyhA1 GLU 15 HA -0.08 0.20 1.06 -0.75 4.29 4.72 1xyhA1 GLU 15 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.07 1xyhA1 GLU 15 HB3 -0.10 -0.06 0.20 -0.04 1.99 1.98 1xyhA1 GLU 15 HG2 -0.07 -0.00 -0.22 -0.04 2.34 2.00 1xyhA1 GLU 15 HG3 -0.01 0.18 0.12 -0.04 2.34 2.59 1xyhA1 VAL 16 H -0.12 0.53 0.22 -0.55 8.24 8.32 1xyhA1 VAL 16 HA -0.54 0.23 1.00 -0.75 4.13 4.06 1xyhA1 VAL 16 HB 0.04 0.00 0.02 -0.04 2.12 2.14 1xyhA1 VAL 16 HG13 0.04 0.00 -0.18 -0.04 0.97 0.80 1xyhA1 VAL 16 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 1xyhA1 PHE 17 H -0.25 0.58 0.14 -0.55 8.34 8.26 1xyhA1 PHE 17 HA 0.00 0.19 0.86 -0.75 4.62 4.92 1xyhA1 PHE 17 HB2 0.01 0.01 0.17 -0.04 3.15 3.30 1xyhA1 PHE 17 HB3 -0.01 -0.08 0.07 -0.04 3.06 3.00 1xyhA1 PHE 17 HD2 -0.03 0.02 -0.24 -0.04 7.28 6.99 1xyhA1 PHE 17 HE2 -0.07 0.02 -0.18 -0.04 7.38 7.11 1xyhA1 PHE 17 HZ -0.07 -0.00 -0.18 -0.04 7.32 7.02 1xyhA1 CYS 18 H 0.08 0.35 -0.10 -0.55 8.50 8.29 1xyhA1 CYS 18 HA 0.07 0.13 0.21 -0.75 4.58 4.24 1xyhA1 CYS 18 HB2 0.04 0.03 0.08 -0.04 2.97 3.08 1xyhA1 CYS 18 HB3 0.03 0.03 -0.05 -0.04 2.97 2.93 1xyhA1 GLU 19 H 0.07 0.07 -0.27 -0.55 8.60 7.92 1xyhA1 GLU 19 HA 0.01 0.11 0.37 -0.75 4.29 4.02 1xyhA1 GLU 19 HB2 -0.02 0.04 0.02 -0.04 2.09 2.08 1xyhA1 GLU 19 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1xyhA1 GLU 19 HG2 -0.03 0.05 -0.18 -0.04 2.34 2.13 1xyhA1 GLU 19 HG3 -0.04 0.04 -0.05 -0.04 2.34 2.25 1xyhA1 ARG 20 H 0.07 0.12 -0.23 -0.55 8.46 7.86 1xyhA1 ARG 20 HA -0.01 0.14 0.70 -0.75 4.34 4.42 1xyhA1 ARG 20 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 1xyhA1 ARG 20 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 1xyhA1 ARG 20 HG2 -0.11 -0.05 -0.11 -0.04 1.67 1.36 1xyhA1 ARG 20 HG3 -0.16 -0.01 -0.03 -0.04 1.67 1.43 1xyhA1 ARG 20 HD2 -0.11 -0.11 0.01 -0.04 3.22 2.97 1xyhA1 ARG 20 HD3 -0.08 0.08 0.06 -0.04 3.22 3.23 1xyhA1 THR 21 H 0.11 0.44 -0.08 -0.55 8.28 8.20 1xyhA1 THR 21 HA 0.07 0.18 0.87 -0.75 4.39 4.76 1xyhA1 THR 21 HB 0.11 -0.19 0.11 -0.04 4.32 4.31 1xyhA1 THR 21 HG23 0.13 0.07 -0.05 -0.04 1.22 1.33 1xyhA1 PRO 22 HA 0.04 0.10 0.61 -0.51 4.44 4.68 1xyhA1 PRO 22 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 1xyhA1 PRO 22 HB3 0.02 0.17 0.10 -0.04 2.02 2.27 1xyhA1 PRO 22 HG2 0.02 -0.16 0.13 -0.04 2.03 1.97 1xyhA1 PRO 22 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 1xyhA1 PRO 22 HD2 0.03 0.14 0.09 -0.04 3.68 3.90 1xyhA1 PRO 22 HD3 0.03 0.28 -0.40 -0.04 3.65 3.52 1xyhA1 LYS 23 H 0.04 0.21 -0.01 -0.55 8.42 8.11 1xyhA1 LYS 23 HA 0.08 0.11 0.49 -0.75 4.32 4.24 1xyhA1 LYS 23 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1xyhA1 LYS 23 HB3 0.06 0.05 -0.05 -0.04 1.79 1.81 1xyhA1 LYS 23 HG2 -0.09 -0.01 0.06 -0.04 1.46 1.38 1xyhA1 LYS 23 HG3 -0.09 0.03 0.03 -0.04 1.46 1.40 1xyhA1 LYS 23 HD2 -0.11 0.02 0.03 -0.04 1.69 1.58 1xyhA1 LYS 23 HD3 -0.23 -0.02 0.00 -0.04 1.68 1.39 1xyhA1 LYS 23 HE2 -1.02 -0.01 0.01 -0.04 2.99 1.93 1xyhA1 LYS 23 HE3 -0.37 0.03 0.01 -0.04 2.99 2.62 1xyhA1 THR 24 H 0.09 0.12 -0.21 -0.55 8.28 7.74 1xyhA1 THR 24 HA 0.08 0.06 0.33 -0.75 4.39 4.11 1xyhA1 THR 24 HB 0.04 0.12 -0.04 -0.04 4.32 4.40 1xyhA1 THR 24 HG23 -0.37 0.01 -0.12 -0.04 1.22 0.70 1xyhA1 CYS 25 H 0.02 0.26 -0.53 -0.55 8.50 7.70 1xyhA1 CYS 25 HA 0.03 0.02 0.40 -0.75 4.58 4.28 1xyhA1 CYS 25 HB2 0.05 0.39 0.25 -0.04 2.97 3.62 1xyhA1 CYS 25 HB3 0.03 0.05 0.09 -0.04 2.97 3.10 1xyhA1 GLU 26 H 0.01 0.68 0.06 -0.55 8.60 8.80 1xyhA1 GLU 26 HA -0.04 0.01 0.37 -0.75 4.29 3.88 1xyhA1 GLU 26 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1xyhA1 GLU 26 HB3 0.10 0.05 0.20 -0.04 1.99 2.30 1xyhA1 GLU 26 HG2 -0.09 -0.03 -0.23 -0.04 2.34 1.96 1xyhA1 GLU 26 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1xyhA1 ASN 27 H -0.15 0.58 -0.23 -0.55 8.53 8.18 1xyhA1 ASN 27 HA -0.66 -0.02 0.40 -0.75 4.76 3.73 1xyhA1 ASN 27 HB2 -0.70 0.03 0.11 -0.04 2.88 2.29 1xyhA1 ASN 27 HB3 -0.31 0.08 0.13 -0.04 2.79 2.66 1xyhA1 ASN 27 HD21 0.01 0.18 0.03 -0.04 7.03 7.21 1xyhA1 ASN 27 HD22 0.04 0.02 -0.07 -0.04 7.74 7.70 1xyhA1 PHE 28 H -0.06 0.57 -0.07 -0.55 8.34 8.22 1xyhA1 PHE 28 HA -0.08 -0.00 0.35 -0.75 4.62 4.13 1xyhA1 PHE 28 HB2 -0.49 0.08 0.11 -0.04 3.15 2.81 1xyhA1 PHE 28 HB3 -0.17 0.08 0.13 -0.04 3.06 3.05 1xyhA1 PHE 28 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.15 1xyhA1 PHE 28 HE2 -0.54 0.00 -0.15 -0.04 7.38 6.65 1xyhA1 PHE 28 HZ -0.34 -0.02 -0.16 -0.04 7.32 6.76 1xyhA1 LEU 29 H -0.01 0.69 -0.19 -0.55 8.37 8.31 1xyhA1 LEU 29 HA -0.21 -0.03 0.44 -0.75 4.35 3.80 1xyhA1 LEU 29 HB2 -0.06 0.13 0.09 -0.04 1.64 1.76 1xyhA1 LEU 29 HB3 -0.06 -0.04 -0.00 -0.04 1.64 1.49 1xyhA1 LEU 29 HG 0.10 0.05 -0.00 -0.04 1.64 1.75 1xyhA1 LEU 29 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1xyhA1 LEU 29 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1xyhA1 ALA 30 H -0.21 0.62 -0.09 -0.55 8.40 8.16 1xyhA1 ALA 30 HA -0.17 0.01 0.45 -0.75 4.34 3.88 1xyhA1 ALA 30 HB3 -0.32 0.01 0.14 -0.04 1.41 1.20 1xyhA1 LEU 31 H -0.32 0.60 -0.08 -0.55 8.37 8.02 1xyhA1 LEU 31 HA -0.32 0.05 0.44 -0.75 4.35 3.77 1xyhA1 LEU 31 HB2 -0.40 0.14 0.13 -0.04 1.64 1.48 1xyhA1 LEU 31 HB3 -0.79 -0.09 -0.02 -0.04 1.64 0.70 1xyhA1 LEU 31 HG -0.46 0.04 0.07 -0.04 1.64 1.24 1xyhA1 LEU 31 HD13 -0.33 -0.02 -0.05 -0.04 0.93 0.49 1xyhA1 LEU 31 HD23 -0.96 0.01 -0.04 -0.04 0.89 -0.15 1xyhA1 CYS 32 H -0.31 0.60 -0.08 -0.55 8.50 8.16 1xyhA1 CYS 32 HA -0.03 -0.09 0.38 -0.75 4.58 4.08 1xyhA1 CYS 32 HB2 -0.26 0.10 0.16 -0.04 2.97 2.94 1xyhA1 CYS 32 HB3 -0.15 -0.06 -0.08 -0.04 2.97 2.64 1xyhA1 ALA 33 H -0.15 0.70 -0.08 -0.55 8.40 8.32 1xyhA1 ALA 33 HA -0.07 -0.01 0.42 -0.75 4.34 3.93 1xyhA1 ALA 33 HB3 -0.08 0.00 0.13 -0.04 1.41 1.42 1xyhA1 SER 34 H -0.12 0.34 -0.42 -0.55 8.46 7.72 1xyhA1 SER 34 HA -0.05 0.18 0.91 -0.75 4.49 4.77 1xyhA1 SER 34 HB2 -0.06 -0.05 0.21 -0.04 3.95 4.02 1xyhA1 SER 34 HB3 -0.09 -0.02 0.08 -0.04 3.93 3.85 1xyhA1 ASN 35 H -0.04 0.40 -0.35 -0.55 8.53 8.00 1xyhA1 ASN 35 HA -0.01 -0.03 0.36 -0.75 4.76 4.33 1xyhA1 ASN 35 HB2 -0.02 0.18 0.01 -0.04 2.88 3.01 1xyhA1 ASN 35 HB3 -0.02 -0.05 0.22 -0.04 2.79 2.90 1xyhA1 ASN 35 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1xyhA1 ASN 35 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 1xyhA1 TYR 36 H -0.01 0.41 -0.29 -0.55 8.29 7.85 1xyhA1 TYR 36 HA -0.13 0.11 0.38 -0.75 4.56 4.16 1xyhA1 TYR 36 HB2 -0.26 0.05 0.09 -0.04 3.06 2.89 1xyhA1 TYR 36 HB3 -0.56 -0.09 0.02 -0.04 2.98 2.32 1xyhA1 TYR 36 HD2 -0.45 0.02 -0.12 -0.04 7.15 6.55 1xyhA1 TYR 36 HE2 -0.05 0.01 0.00 -0.04 6.85 6.77 1xyhA1 TYR 37 H 0.00 0.10 -0.21 -0.55 8.29 7.63 1xyhA1 TYR 37 HA -0.00 0.10 0.45 -0.75 4.56 4.36 1xyhA1 TYR 37 HB2 0.04 -0.00 -0.08 -0.04 3.06 2.97 1xyhA1 TYR 37 HB3 0.08 -0.05 -0.08 -0.04 2.98 2.88 1xyhA1 TYR 37 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.01 1xyhA1 TYR 37 HE2 -0.01 0.08 -0.02 -0.04 6.85 6.87 1xyhA1 ASN 38 H 0.05 0.07 -0.40 -0.55 8.53 7.70 1xyhA1 ASN 38 HA 0.07 0.01 0.23 -0.75 4.76 4.32 1xyhA1 ASN 38 HB2 -0.00 0.16 0.16 -0.04 2.88 3.16 1xyhA1 ASN 38 HB3 0.01 0.09 0.09 -0.04 2.79 2.95 1xyhA1 ASN 38 HD21 0.01 -0.05 0.13 -0.04 7.03 7.09 1xyhA1 ASN 38 HD22 -0.00 0.09 0.14 -0.04 7.74 7.93 1xyhA1 GLY 39 H 0.06 0.72 0.38 -0.55 8.43 9.04 1xyhA1 GLY 39 HA2 0.05 -0.08 0.38 -0.51 4.01 3.85 1xyhA1 GLY 39 HA3 0.02 0.15 0.78 -0.51 4.01 4.45 1xyhA1 CYS 40 H 0.04 0.62 -0.03 -0.55 8.50 8.58 1xyhA1 CYS 40 HA -0.00 0.08 0.42 -0.75 4.58 4.33 1xyhA1 CYS 40 HB2 -0.03 0.00 0.09 -0.04 2.97 2.99 1xyhA1 CYS 40 HB3 -0.07 -0.12 0.03 -0.04 2.97 2.77 1xyhA1 ILE 41 H -0.05 0.11 0.20 -0.55 8.25 7.95 1xyhA1 ILE 41 HA -0.17 0.35 0.93 -0.75 4.18 4.54 1xyhA1 ILE 41 HB -0.10 -0.01 0.03 -0.04 1.89 1.77 1xyhA1 ILE 41 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.47 1xyhA1 ILE 41 HG13 0.04 -0.12 -0.30 -0.04 1.21 0.79 1xyhA1 ILE 41 HG23 -0.42 0.01 -0.16 -0.04 0.93 0.32 1xyhA1 ILE 41 HD13 0.01 0.05 -0.05 -0.04 0.88 0.85 1xyhA1 PHE 42 H 0.17 0.37 0.24 -0.55 8.34 8.56 1xyhA1 PHE 42 HA -0.08 0.17 0.91 -0.75 4.62 4.86 1xyhA1 PHE 42 HB2 -0.04 -0.01 0.24 -0.04 3.15 3.30 1xyhA1 PHE 42 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 1xyhA1 PHE 42 HD2 -0.07 0.10 -0.15 -0.04 7.28 7.11 1xyhA1 PHE 42 HE2 -0.02 -0.03 -0.25 -0.04 7.38 7.04 1xyhA1 PHE 42 HZ 0.02 -0.04 -0.19 -0.04 7.32 7.07 1xyhA1 HIS 43 H 0.03 0.16 0.09 -0.55 8.41 8.14 1xyhA1 HIS 43 HA 0.03 0.15 0.57 -0.75 4.63 4.63 1xyhA1 HIS 43 HB2 0.02 0.10 -0.07 -0.04 3.26 3.27 1xyhA1 HIS 43 HB3 -0.01 -0.04 -0.04 -0.04 3.20 3.07 1xyhA1 HIS 43 HD2 0.03 0.11 -0.27 -0.04 6.97 6.78 1xyhA1 HIS 43 HE1 -0.04 0.01 -0.21 -0.04 7.75 7.46 1xyhA1 ARG 44 H -0.38 0.19 -0.02 -0.55 8.46 7.70 1xyhA1 ARG 44 HA 0.06 0.35 0.80 -0.75 4.34 4.79 1xyhA1 ARG 44 HB2 -0.11 -0.06 -0.16 -0.04 1.90 1.53 1xyhA1 ARG 44 HB3 -0.18 -0.12 0.07 -0.04 1.80 1.52 1xyhA1 ARG 44 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.46 1xyhA1 ARG 44 HG3 0.13 0.23 0.02 -0.04 1.67 2.00 1xyhA1 ARG 44 HD2 0.11 -0.01 -0.08 -0.04 3.22 3.20 1xyhA1 ARG 44 HD3 -0.01 -0.08 -0.08 -0.04 3.22 3.02 1xyhA1 ASN 45 H 0.09 0.84 0.21 -0.55 8.53 9.13 1xyhA1 ASN 45 HA 0.03 0.06 1.03 -0.75 4.76 5.12 1xyhA1 ASN 45 HB2 0.04 -0.03 -0.11 -0.04 2.88 2.74 1xyhA1 ASN 45 HB3 0.07 0.06 0.11 -0.04 2.79 2.99 1xyhA1 ASN 45 HD21 0.00 0.45 0.02 -0.04 7.03 7.46 1xyhA1 ASN 45 HD22 0.02 -0.06 -0.05 -0.04 7.74 7.61 1xyhA1 ILE 46 H 0.02 0.63 0.17 -0.55 8.25 8.53 1xyhA1 ILE 46 HA -0.04 0.18 0.99 -0.75 4.18 4.56 1xyhA1 ILE 46 HB 0.10 -0.10 0.22 -0.04 1.89 2.07 1xyhA1 ILE 46 HG12 -1.04 0.06 -0.15 -0.04 1.49 0.32 1xyhA1 ILE 46 HG13 -0.19 -0.06 -0.23 -0.04 1.21 0.69 1xyhA1 ILE 46 HG23 -0.16 0.04 -0.07 -0.04 0.93 0.70 1xyhA1 ILE 46 HD13 -0.19 0.00 -0.08 -0.04 0.88 0.57 1xyhA1 LYS 47 H 0.04 0.24 0.10 -0.55 8.42 8.24 1xyhA1 LYS 47 HA -0.23 0.01 0.33 -0.75 4.32 3.68 1xyhA1 LYS 47 HB2 -0.06 0.21 0.16 -0.04 1.87 2.14 1xyhA1 LYS 47 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.79 1xyhA1 LYS 47 HG2 -0.07 -0.03 -0.16 -0.04 1.46 1.16 1xyhA1 LYS 47 HG3 -0.18 0.01 0.07 -0.04 1.46 1.32 1xyhA1 LYS 47 HD2 -0.05 0.12 0.02 -0.04 1.69 1.74 1xyhA1 LYS 47 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1xyhA1 LYS 47 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1xyhA1 LYS 47 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1xyhA1 GLY 48 H -0.20 0.14 0.12 -0.55 8.43 7.94 1xyhA1 GLY 48 HA2 0.06 0.01 0.31 -0.51 4.01 3.87 1xyhA1 GLY 48 HA3 0.05 0.07 0.34 -0.51 4.01 3.96 1xyhA1 PHE 49 H 0.37 0.39 -0.76 -0.55 8.34 7.79 1xyhA1 PHE 49 HA 0.05 0.15 0.95 -0.75 4.62 5.02 1xyhA1 PHE 49 HB2 -0.03 0.02 -0.10 -0.04 3.15 3.01 1xyhA1 PHE 49 HB3 -0.04 0.11 0.15 -0.04 3.06 3.24 1xyhA1 PHE 49 HD2 -0.10 0.02 0.01 -0.04 7.28 7.17 1xyhA1 PHE 49 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.10 1xyhA1 PHE 49 HZ -0.18 -0.01 -0.08 -0.04 7.32 7.00 1xyhA1 MET 50 H 0.05 0.55 0.25 -0.55 8.47 8.78 1xyhA1 MET 50 HA -0.79 0.07 0.46 -0.75 4.52 3.50 1xyhA1 MET 50 HB2 -0.34 0.03 -0.15 -0.04 2.15 1.65 1xyhA1 MET 50 HB3 -0.50 0.09 0.03 -0.04 2.03 1.60 1xyhA1 MET 50 HG2 -1.79 0.01 -0.28 -0.04 2.63 0.52 1xyhA1 MET 50 HG3 -1.45 -0.07 -0.22 -0.04 2.56 0.77 1xyhA1 MET 50 HE3 -0.31 -0.00 -0.23 -0.04 2.10 1.52 1xyhA1 VAL 51 H -0.47 0.53 0.30 -0.55 8.24 8.05 1xyhA1 VAL 51 HA -0.09 0.23 1.04 -0.75 4.13 4.55 1xyhA1 VAL 51 HB 0.01 -0.03 -0.14 -0.04 2.12 1.91 1xyhA1 VAL 51 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1xyhA1 VAL 51 HG23 -0.42 -0.01 0.01 -0.04 0.95 0.49 1xyhA1 GLN 52 H -0.11 0.69 0.37 -0.55 8.47 8.88 1xyhA1 GLN 52 HA -0.07 0.19 1.16 -0.75 4.36 4.88 1xyhA1 GLN 52 HB2 -0.20 0.00 -0.14 -0.04 2.15 1.78 1xyhA1 GLN 52 HB3 -0.47 -0.07 0.09 -0.04 2.02 1.53 1xyhA1 GLN 52 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 1xyhA1 GLN 52 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 1xyhA1 GLN 52 HE21 0.18 0.06 -0.07 -0.04 6.97 7.10 1xyhA1 GLN 52 HE22 0.27 -0.03 -0.09 -0.04 7.69 7.80 1xyhA1 THR 53 H -0.29 0.69 0.41 -0.55 8.28 8.54 1xyhA1 THR 53 HA -0.07 0.07 0.73 -0.75 4.39 4.37 1xyhA1 THR 53 HB -0.73 0.07 -0.21 -0.04 4.32 3.41 1xyhA1 THR 53 HG23 -0.91 0.01 -0.21 -0.04 1.22 0.07 1xyhA1 GLY 54 H -0.20 0.24 0.11 -0.55 8.43 8.03 1xyhA1 GLY 54 HA2 0.20 0.07 0.25 -0.51 4.01 4.01 1xyhA1 GLY 54 HA3 0.08 0.19 0.61 -0.51 4.01 4.38 1xyhA1 ASP 55 H 0.04 0.12 -0.16 -0.55 8.40 7.85 1xyhA1 ASP 55 HA 0.08 0.28 0.70 -0.75 4.63 4.94 1xyhA1 ASP 55 HB2 -0.12 0.18 -0.11 -0.04 2.71 2.62 1xyhA1 ASP 55 HB3 -0.29 0.02 0.10 -0.04 2.70 2.49 1xyhA1 PRO 56 HA -0.08 0.17 0.32 -0.51 4.44 4.34 1xyhA1 PRO 56 HB2 -0.09 -0.06 0.01 -0.04 2.28 2.11 1xyhA1 PRO 56 HB3 -0.23 0.17 0.07 -0.04 2.02 1.99 1xyhA1 PRO 56 HG2 -0.25 0.02 0.07 -0.04 2.03 1.83 1xyhA1 PRO 56 HG3 -0.47 0.21 0.00 -0.04 2.03 1.72 1xyhA1 PRO 56 HD2 0.07 -0.08 0.10 -0.04 3.68 3.74 1xyhA1 PRO 56 HD3 0.17 0.47 0.17 -0.04 3.65 4.41 1xyhA1 THR 57 H -0.03 -0.06 -0.33 -0.55 8.28 7.30 1xyhA1 THR 57 HA -0.03 0.26 0.58 -0.75 4.39 4.44 1xyhA1 THR 57 HB -0.02 0.11 0.09 -0.04 4.32 4.46 1xyhA1 THR 57 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1xyhA1 GLY 58 H -0.08 0.33 -0.32 -0.55 8.43 7.81 1xyhA1 GLY 58 HA2 -0.11 0.01 0.29 -0.51 4.01 3.70 1xyhA1 GLY 58 HA3 -0.04 0.15 0.31 -0.51 4.01 3.92 1xyhA1 THR 59 H -0.11 -0.18 -0.37 -0.55 8.28 7.07 1xyhA1 THR 59 HA -0.04 0.31 0.75 -0.75 4.39 4.66 1xyhA1 THR 59 HB -0.02 0.09 0.02 -0.04 4.32 4.37 1xyhA1 THR 59 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.10 1xyhA1 GLY 60 H -0.26 -0.15 0.00 -0.55 8.43 7.48 1xyhA1 GLY 60 HA2 -0.40 -0.00 0.21 -0.51 4.01 3.31 1xyhA1 GLY 60 HA3 -0.05 0.31 0.71 -0.51 4.01 4.47 1xyhA1 ARG 61 H -0.05 -0.12 -0.11 -0.55 8.46 7.62 1xyhA1 ARG 61 HA 0.02 0.30 0.88 -0.75 4.34 4.78 1xyhA1 ARG 61 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.73 1xyhA1 ARG 61 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1xyhA1 ARG 61 HG2 0.02 0.10 -0.23 -0.04 1.67 1.51 1xyhA1 ARG 61 HG3 0.00 -0.03 -0.32 -0.04 1.67 1.27 1xyhA1 ARG 61 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1xyhA1 ARG 61 HD3 0.02 0.02 -0.06 -0.04 3.22 3.16 1xyhA1 GLY 62 H -0.03 -0.24 0.01 -0.55 8.43 7.62 1xyhA1 GLY 62 HA2 0.03 0.31 0.76 -0.51 4.01 4.61 1xyhA1 GLY 62 HA3 0.01 -0.12 0.33 -0.51 4.01 3.73 1xyhA1 GLY 63 H 0.08 0.10 0.10 -0.55 8.43 8.17 1xyhA1 GLY 63 HA2 0.25 0.06 0.43 -0.51 4.01 4.24 1xyhA1 GLY 63 HA3 0.18 0.16 0.73 -0.51 4.01 4.57 1xyhA1 ASN 64 H 0.09 0.34 0.14 -0.55 8.53 8.56 1xyhA1 ASN 64 HA 0.08 0.03 0.48 -0.75 4.76 4.60 1xyhA1 ASN 64 HB2 0.07 0.03 -0.38 -0.04 2.88 2.56 1xyhA1 ASN 64 HB3 0.02 0.07 -0.10 -0.04 2.79 2.75 1xyhA1 ASN 64 HD21 0.08 0.13 -0.67 -0.04 7.03 6.53 1xyhA1 ASN 64 HD22 0.06 0.03 -0.13 -0.04 7.74 7.66 1xyhA1 SER 65 H 0.13 0.16 0.03 -0.55 8.46 8.23 1xyhA1 SER 65 HA -0.12 0.23 0.34 -0.75 4.49 4.18 1xyhA1 SER 65 HB2 -0.07 -0.06 0.17 -0.04 3.95 3.94 1xyhA1 SER 65 HB3 0.52 0.20 0.18 -0.04 3.93 4.79 1xyhA1 ILE 66 H -0.67 0.17 0.16 -0.55 8.25 7.36 1xyhA1 ILE 66 HA -0.44 0.14 0.33 -0.75 4.18 3.46 1xyhA1 ILE 66 HB -0.67 0.02 0.15 -0.04 1.89 1.34 1xyhA1 ILE 66 HG12 -0.45 -0.01 0.00 -0.04 1.49 1.00 1xyhA1 ILE 66 HG13 -0.41 0.03 0.08 -0.04 1.21 0.87 1xyhA1 ILE 66 HG23 -1.73 -0.01 -0.12 -0.04 0.93 -0.97 1xyhA1 ILE 66 HD13 -0.31 0.01 -0.07 -0.04 0.88 0.47 1xyhA1 TRP 67 H -0.24 -0.08 -0.64 -0.55 7.97 6.47 1xyhA1 TRP 67 HA -0.06 0.20 0.65 -0.75 4.62 4.66 1xyhA1 TRP 67 HB2 -0.03 0.04 0.00 -0.04 3.23 3.20 1xyhA1 TRP 67 HB3 -0.03 0.04 0.03 -0.04 3.23 3.23 1xyhA1 TRP 67 HD1 -0.06 0.06 -0.04 -0.04 7.22 7.13 1xyhA1 TRP 67 HE1 -0.09 0.01 -0.05 -0.04 10.20 10.03 1xyhA1 TRP 67 HE3 -0.16 0.11 0.01 -0.04 7.59 7.51 1xyhA1 TRP 67 HZ2 -0.17 0.01 -0.03 -0.04 7.44 7.21 1xyhA1 TRP 67 HZ3 -1.43 0.00 -0.01 -0.04 7.13 5.65 1xyhA1 TRP 67 HH2 -0.42 0.07 0.05 -0.04 7.19 6.85 1xyhA1 GLY 68 H 0.04 0.43 -0.23 -0.55 8.43 8.13 1xyhA1 GLY 68 HA2 0.04 0.01 0.22 -0.51 4.01 3.77 1xyhA1 GLY 68 HA3 0.06 0.13 0.50 -0.51 4.01 4.19 1xyhA1 LYS 69 H 0.23 0.08 -0.25 -0.55 8.42 7.94 1xyhA1 LYS 69 HA 0.10 0.13 0.67 -0.75 4.32 4.46 1xyhA1 LYS 69 HB2 0.13 -0.04 -0.18 -0.04 1.87 1.74 1xyhA1 LYS 69 HB3 0.09 0.13 -0.11 -0.04 1.79 1.85 1xyhA1 LYS 69 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.39 1xyhA1 LYS 69 HG3 0.05 -0.01 0.08 -0.04 1.46 1.54 1xyhA1 LYS 69 HD2 0.07 0.47 -0.26 -0.04 1.69 1.93 1xyhA1 LYS 69 HD3 0.07 0.01 -0.23 -0.04 1.68 1.49 1xyhA1 LYS 69 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1xyhA1 LYS 69 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1xyhA1 LYS 70 H 0.09 0.13 0.09 -0.55 8.42 8.18 1xyhA1 LYS 70 HA 0.19 0.27 0.48 -0.75 4.32 4.50 1xyhA1 LYS 70 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 1xyhA1 LYS 70 HB3 -0.02 -0.15 -0.16 -0.04 1.79 1.43 1xyhA1 LYS 70 HG2 0.06 -0.06 0.08 -0.04 1.46 1.49 1xyhA1 LYS 70 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1xyhA1 LYS 70 HD2 0.05 0.06 -0.47 -0.04 1.69 1.28 1xyhA1 LYS 70 HD3 0.09 -0.14 -0.19 -0.04 1.68 1.41 1xyhA1 LYS 70 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 1xyhA1 LYS 70 HE3 0.04 0.03 -0.05 -0.04 2.99 2.98 1xyhA1 PHE 71 H -0.01 0.30 0.26 -0.55 8.34 8.33 1xyhA1 PHE 71 HA -0.05 0.24 0.93 -0.75 4.62 5.00 1xyhA1 PHE 71 HB2 -0.08 -0.12 0.16 -0.04 3.15 3.07 1xyhA1 PHE 71 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 1xyhA1 PHE 71 HD2 0.15 0.08 0.03 -0.04 7.28 7.50 1xyhA1 PHE 71 HE2 0.06 0.05 -0.13 -0.04 7.38 7.32 1xyhA1 PHE 71 HZ 0.01 0.02 -0.09 -0.04 7.32 7.22 1xyhA1 GLU 72 H 0.11 0.10 0.14 -0.55 8.60 8.41 1xyhA1 GLU 72 HA -0.09 0.08 0.66 -0.75 4.29 4.18 1xyhA1 GLU 72 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 1xyhA1 GLU 72 HB3 -0.05 -0.00 0.15 -0.04 1.99 2.05 1xyhA1 GLU 72 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1xyhA1 GLU 72 HG3 -0.02 0.07 0.01 -0.04 2.34 2.35 1xyhA1 ASP 73 H -0.16 0.08 0.21 -0.55 8.40 7.98 1xyhA1 ASP 73 HA -0.23 0.08 0.49 -0.75 4.63 4.22 1xyhA1 ASP 73 HB2 -0.52 0.04 0.09 -0.04 2.71 2.27 1xyhA1 ASP 73 HB3 -1.16 -0.02 -0.05 -0.04 2.70 1.44 1xyhA1 GLU 74 H -0.22 0.11 0.01 -0.55 8.60 7.96 1xyhA1 GLU 74 HA -0.09 0.22 0.87 -0.75 4.29 4.53 1xyhA1 GLU 74 HB2 0.04 -0.07 0.18 -0.04 2.09 2.20 1xyhA1 GLU 74 HB3 0.03 0.16 0.21 -0.04 1.99 2.35 1xyhA1 GLU 74 HG2 0.01 0.13 -0.03 -0.04 2.34 2.40 1xyhA1 GLU 74 HG3 0.05 0.07 -0.37 -0.04 2.34 2.05 1xyhA1 TYR 75 H -0.27 0.12 -0.09 -0.55 8.29 7.50 1xyhA1 TYR 75 HA 0.06 0.05 0.52 -0.75 4.56 4.45 1xyhA1 TYR 75 HB2 0.04 0.03 0.01 -0.04 3.06 3.10 1xyhA1 TYR 75 HB3 0.05 -0.00 0.07 -0.04 2.98 3.05 1xyhA1 TYR 75 HD2 0.05 0.04 -0.10 -0.04 7.15 7.09 1xyhA1 TYR 75 HE2 0.02 -0.03 -0.44 -0.04 6.85 6.36 1xyhA1 SER 76 H 0.19 0.29 0.24 -0.55 8.46 8.64 1xyhA1 SER 76 HA 0.14 0.14 0.69 -0.75 4.49 4.70 1xyhA1 SER 76 HB2 0.10 0.26 -0.10 -0.04 3.95 4.18 1xyhA1 SER 76 HB3 0.11 -0.01 0.10 -0.04 3.93 4.09 1xyhA1 GLU 77 H 0.13 0.22 0.15 -0.55 8.60 8.55 1xyhA1 GLU 77 HA 0.00 0.12 0.43 -0.75 4.29 4.08 1xyhA1 GLU 77 HB2 -0.17 0.02 0.00 -0.04 2.09 1.90 1xyhA1 GLU 77 HB3 -0.10 0.05 0.10 -0.04 1.99 2.00 1xyhA1 GLU 77 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1xyhA1 GLU 77 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1xyhA1 TYR 78 H 0.29 -0.03 -0.34 -0.55 8.29 7.65 1xyhA1 TYR 78 HA -0.04 0.16 0.56 -0.75 4.56 4.49 1xyhA1 TYR 78 HB2 -0.07 -0.03 0.02 -0.04 3.06 2.94 1xyhA1 TYR 78 HB3 -0.10 0.03 -0.01 -0.04 2.98 2.85 1xyhA1 TYR 78 HD2 -0.04 -0.05 0.02 -0.04 7.15 7.04 1xyhA1 TYR 78 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.80 1xyhA1 LEU 79 H 0.08 0.14 -0.22 -0.55 8.37 7.82 1xyhA1 LEU 79 HA -0.05 0.14 0.86 -0.75 4.35 4.55 1xyhA1 LEU 79 HB2 0.05 -0.00 0.19 -0.04 1.64 1.83 1xyhA1 LEU 79 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1xyhA1 LEU 79 HG -0.01 -0.15 -0.12 -0.04 1.64 1.32 1xyhA1 LEU 79 HD13 0.11 0.02 -0.04 -0.04 0.93 0.97 1xyhA1 LEU 79 HD23 -0.39 0.03 -0.16 -0.04 0.89 0.33 1xyhA1 LYS 80 H -0.05 0.26 0.18 -0.55 8.42 8.26 1xyhA1 LYS 80 HA -0.07 0.15 0.86 -0.75 4.32 4.51 1xyhA1 LYS 80 HB2 -0.00 0.00 -0.06 -0.04 1.87 1.77 1xyhA1 LYS 80 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.68 1xyhA1 LYS 80 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 1xyhA1 LYS 80 HG3 -0.01 0.03 -0.65 -0.04 1.46 0.80 1xyhA1 LYS 80 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.55 1xyhA1 LYS 80 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1xyhA1 LYS 80 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xyhA1 LYS 80 HE3 -0.04 0.27 -0.00 -0.04 2.99 3.18 1xyhA1 HIS 81 H 0.11 0.18 0.02 -0.55 8.41 8.17 1xyhA1 HIS 81 HA 0.02 0.12 0.54 -0.75 4.63 4.56 1xyhA1 HIS 81 HB2 0.03 -0.01 0.07 -0.04 3.26 3.31 1xyhA1 HIS 81 HB3 0.04 0.09 0.09 -0.04 3.20 3.38 1xyhA1 HIS 81 HD2 0.06 0.03 -0.15 -0.04 6.97 6.87 1xyhA1 HIS 81 HE1 0.22 0.12 -0.16 -0.04 7.75 7.89 1xyhA1 ASN 82 H 0.03 0.45 0.01 -0.55 8.53 8.48 1xyhA1 ASN 82 HA 0.07 0.13 0.98 -0.75 4.76 5.18 1xyhA1 ASN 82 HB2 0.03 0.02 0.09 -0.04 2.88 2.98 1xyhA1 ASN 82 HB3 0.03 -0.02 -0.15 -0.04 2.79 2.61 1xyhA1 ASN 82 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1xyhA1 ASN 82 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1xyhA1 VAL 83 H 0.04 0.15 0.09 -0.55 8.24 7.97 1xyhA1 VAL 83 HA 0.04 0.18 0.79 -0.75 4.13 4.39 1xyhA1 VAL 83 HB 0.02 0.03 -0.11 -0.04 2.12 2.02 1xyhA1 VAL 83 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 1xyhA1 VAL 83 HG23 0.02 0.05 0.06 -0.04 0.95 1.04 1xyhA1 ARG 84 H 0.04 0.16 0.06 -0.55 8.46 8.16 1xyhA1 ARG 84 HA 0.05 -0.00 0.14 -0.75 4.34 3.77 1xyhA1 ARG 84 HB2 0.06 0.04 -0.03 -0.04 1.90 1.93 1xyhA1 ARG 84 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 1xyhA1 ARG 84 HG2 0.07 -0.00 -0.30 -0.04 1.67 1.40 1xyhA1 ARG 84 HG3 0.12 0.06 -0.28 -0.04 1.67 1.53 1xyhA1 ARG 84 HD2 0.06 0.07 0.02 -0.04 3.22 3.33 1xyhA1 ARG 84 HD3 0.05 -0.08 -0.05 -0.04 3.22 3.10 1xyhA1 GLY 85 H 0.01 0.38 0.03 -0.55 8.43 8.30 1xyhA1 GLY 85 HA2 -0.03 0.08 0.30 -0.51 4.01 3.85 1xyhA1 GLY 85 HA3 -0.01 0.13 0.70 -0.51 4.01 4.33 1xyhA1 VAL 86 H -0.01 0.16 0.01 -0.55 8.24 7.84 1xyhA1 VAL 86 HA -0.08 0.13 0.69 -0.75 4.13 4.11 1xyhA1 VAL 86 HB 0.02 -0.06 0.14 -0.04 2.12 2.18 1xyhA1 VAL 86 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 1xyhA1 VAL 86 HG23 -0.00 0.04 0.07 -0.04 0.95 1.01 1xyhA1 VAL 87 H -0.29 0.66 0.26 -0.55 8.24 8.32 1xyhA1 VAL 87 HA -0.33 0.35 1.04 -0.75 4.13 4.43 1xyhA1 VAL 87 HB -0.80 -0.14 -0.11 -0.04 2.12 1.03 1xyhA1 VAL 87 HG13 -0.81 0.02 -0.22 -0.04 0.97 -0.08 1xyhA1 VAL 87 HG23 -0.27 0.02 -0.26 -0.04 0.95 0.40 1xyhA1 SER 88 H -0.60 0.59 0.30 -0.55 8.46 8.21 1xyhA1 SER 88 HA -0.05 0.10 0.96 -0.75 4.49 4.75 1xyhA1 SER 88 HB2 -0.94 -0.00 -0.21 -0.04 3.95 2.76 1xyhA1 SER 88 HB3 0.09 0.03 -0.31 -0.04 3.93 3.70 1xyhA1 MET 89 H 0.22 0.51 0.22 -0.55 8.47 8.86 1xyhA1 MET 89 HA 0.27 0.16 0.82 -0.75 4.52 5.02 1xyhA1 MET 89 HB2 0.13 -0.16 0.13 -0.04 2.15 2.22 1xyhA1 MET 89 HB3 0.11 0.13 0.00 -0.04 2.03 2.24 1xyhA1 MET 89 HG2 -0.02 -0.03 -0.05 -0.04 2.63 2.49 1xyhA1 MET 89 HG3 0.02 -0.07 -0.03 -0.04 2.56 2.44 1xyhA1 MET 89 HE3 0.22 0.04 -0.23 -0.04 2.10 2.08 1xyhA1 ALA 90 H 0.30 0.49 0.11 -0.55 8.40 8.75 1xyhA1 ALA 90 HA 0.56 0.09 0.52 -0.75 4.34 4.75 1xyhA1 ALA 90 HB3 0.29 -0.00 -0.13 -0.04 1.41 1.53 1xyhA1 ASN 91 H 0.39 0.32 0.17 -0.55 8.53 8.86 1xyhA1 ASN 91 HA 0.10 0.18 0.43 -0.75 4.76 4.72 1xyhA1 ASN 91 HB2 0.01 0.04 -0.07 -0.04 2.88 2.82 1xyhA1 ASN 91 HB3 0.06 0.03 -0.34 -0.04 2.79 2.50 1xyhA1 ASN 91 HD21 -0.28 0.44 0.10 -0.04 7.03 7.24 1xyhA1 ASN 91 HD22 0.06 -0.12 -0.15 -0.04 7.74 7.49 1xyhA1 ASN 92 H 0.05 0.27 0.02 -0.55 8.53 8.32 1xyhA1 ASN 92 HA 0.07 0.17 0.86 -0.75 4.76 5.10 1xyhA1 ASN 92 HB2 0.04 0.01 0.20 -0.04 2.88 3.08 1xyhA1 ASN 92 HB3 0.06 0.03 0.03 -0.04 2.79 2.87 1xyhA1 ASN 92 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1xyhA1 ASN 92 HD22 0.03 -0.01 0.09 -0.04 7.74 7.81 1xyhA1 GLY 93 H -0.01 0.11 -0.34 -0.55 8.43 7.65 1xyhA1 GLY 93 HA2 -0.02 0.03 0.29 -0.51 4.01 3.81 1xyhA1 GLY 93 HA3 0.00 0.24 0.82 -0.51 4.01 4.56 1xyhA1 PRO 94 HA -0.00 -0.06 0.43 -0.51 4.44 4.30 1xyhA1 PRO 94 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 1xyhA1 PRO 94 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 1xyhA1 PRO 94 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 1xyhA1 PRO 94 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1xyhA1 PRO 94 HD2 -0.00 0.12 0.21 -0.04 3.68 3.97 1xyhA1 PRO 94 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1xyhA1 ASN 95 H -0.07 0.01 0.18 -0.55 8.53 8.11 1xyhA1 ASN 95 HA -0.13 -0.06 0.44 -0.75 4.76 4.26 1xyhA1 ASN 95 HB2 -0.03 0.21 -0.08 -0.04 2.88 2.94 1xyhA1 ASN 95 HB3 -0.05 0.03 0.07 -0.04 2.79 2.80 1xyhA1 ASN 95 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1xyhA1 ASN 95 HD22 -0.02 0.12 -0.15 -0.04 7.74 7.65 1xyhA1 THR 96 H -0.08 0.10 -0.17 -0.55 8.28 7.58 1xyhA1 THR 96 HA -0.04 0.20 0.82 -0.75 4.39 4.62 1xyhA1 THR 96 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 1xyhA1 THR 96 HG23 -0.01 0.09 -0.34 -0.04 1.22 0.92 1xyhA1 ASN 97 H -0.31 0.38 -0.13 -0.55 8.53 7.93 1xyhA1 ASN 97 HA -0.14 0.21 0.61 -0.75 4.76 4.69 1xyhA1 ASN 97 HB2 -1.88 -0.05 0.01 -0.04 2.88 0.92 1xyhA1 ASN 97 HB3 -0.86 0.05 -0.08 -0.04 2.79 1.86 1xyhA1 ASN 97 HD21 -0.26 -0.17 -0.25 -0.04 7.03 6.31 1xyhA1 ASN 97 HD22 -0.64 0.17 -0.55 -0.04 7.74 6.68 1xyhA1 GLY 98 H 0.06 0.22 0.05 -0.55 8.43 8.21 1xyhA1 GLY 98 HA2 0.20 0.02 0.85 -0.51 4.01 4.58 1xyhA1 GLY 98 HA3 0.12 0.12 0.22 -0.51 4.01 3.95 1xyhA1 SER 99 H 0.17 0.07 -0.00 -0.55 8.46 8.16 1xyhA1 SER 99 HA 0.25 0.18 0.79 -0.75 4.49 4.96 1xyhA1 SER 99 HB2 0.24 0.01 0.05 -0.04 3.95 4.21 1xyhA1 SER 99 HB3 -0.07 0.13 -0.23 -0.04 3.93 3.73 1xyhA1 GLN 100 H 0.21 -0.08 0.10 -0.55 8.47 8.15 1xyhA1 GLN 100 HA 0.19 0.14 0.62 -0.75 4.36 4.56 1xyhA1 GLN 100 HB2 0.18 -0.05 0.03 -0.04 2.15 2.27 1xyhA1 GLN 100 HB3 0.18 0.07 0.02 -0.04 2.02 2.24 1xyhA1 GLN 100 HG2 0.13 -0.09 -0.42 -0.04 2.40 1.98 1xyhA1 GLN 100 HG3 0.14 0.06 -0.02 -0.04 2.39 2.52 1xyhA1 GLN 100 HE21 0.02 0.26 -0.53 -0.04 6.97 6.69 1xyhA1 GLN 100 HE22 0.06 0.35 -0.19 -0.04 7.69 7.86 1xyhA1 PHE 101 H -0.18 0.53 0.36 -0.55 8.34 8.51 1xyhA1 PHE 101 HA 0.13 -0.05 0.83 -0.75 4.62 4.78 1xyhA1 PHE 101 HB2 0.10 0.19 0.10 -0.04 3.15 3.50 1xyhA1 PHE 101 HB3 0.18 0.03 -0.20 -0.04 3.06 3.03 1xyhA1 PHE 101 HD2 0.03 0.17 -0.21 -0.04 7.28 7.23 1xyhA1 PHE 101 HE2 -0.47 -0.02 -0.18 -0.04 7.38 6.68 1xyhA1 PHE 101 HZ -0.12 -0.03 -0.17 -0.04 7.32 6.96 1xyhA1 PHE 102 H -0.25 0.56 0.30 -0.55 8.34 8.39 1xyhA1 PHE 102 HA -0.13 0.17 0.97 -0.75 4.62 4.87 1xyhA1 PHE 102 HB2 -0.23 0.16 -0.01 -0.04 3.15 3.03 1xyhA1 PHE 102 HB3 -0.16 -0.06 -0.15 -0.04 3.06 2.65 1xyhA1 PHE 102 HD2 -0.16 -0.03 -0.39 -0.04 7.28 6.66 1xyhA1 PHE 102 HE2 -0.20 0.05 -0.27 -0.04 7.38 6.91 1xyhA1 PHE 102 HZ -0.38 -0.02 -0.19 -0.04 7.32 6.69 1xyhA1 ILE 103 H 0.02 0.65 0.32 -0.55 8.25 8.68 1xyhA1 ILE 103 HA -0.11 0.29 0.97 -0.75 4.18 4.58 1xyhA1 ILE 103 HB -0.12 -0.05 0.08 -0.04 1.89 1.75 1xyhA1 ILE 103 HG12 0.00 0.03 -0.24 -0.04 1.49 1.24 1xyhA1 ILE 103 HG13 0.12 -0.09 -0.50 -0.04 1.21 0.70 1xyhA1 ILE 103 HG23 -0.09 0.05 -0.20 -0.04 0.93 0.65 1xyhA1 ILE 103 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.81 1xyhA1 THR 104 H -0.05 0.53 0.22 -0.55 8.28 8.43 1xyhA1 THR 104 HA -0.19 0.23 0.69 -0.75 4.39 4.36 1xyhA1 THR 104 HB 0.03 0.17 0.20 -0.04 4.32 4.67 1xyhA1 THR 104 HG23 0.15 0.02 0.02 -0.04 1.22 1.37 1xyhA1 TYR 105 H 0.01 0.74 0.11 -0.55 8.29 8.60 1xyhA1 TYR 105 HA -0.00 0.11 0.73 -0.75 4.56 4.65 1xyhA1 TYR 105 HB2 0.03 0.07 -0.47 -0.04 3.06 2.64 1xyhA1 TYR 105 HB3 0.01 -0.04 -0.02 -0.04 2.98 2.90 1xyhA1 TYR 105 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.91 1xyhA1 TYR 105 HE2 -0.06 0.06 -0.30 -0.04 6.85 6.51 1xyhA1 GLY 106 H 0.10 0.24 -0.02 -0.55 8.43 8.20 1xyhA1 GLY 106 HA2 0.08 -0.07 0.18 -0.51 4.01 3.69 1xyhA1 GLY 106 HA3 0.10 0.17 0.33 -0.51 4.01 4.10 1xyhA1 LYS 107 H 0.07 0.10 -0.02 -0.55 8.42 8.02 1xyhA1 LYS 107 HA 0.09 -0.05 0.08 -0.75 4.32 3.69 1xyhA1 LYS 107 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 1xyhA1 LYS 107 HB3 0.07 0.01 0.09 -0.04 1.79 1.91 1xyhA1 LYS 107 HG2 0.07 -0.01 0.06 -0.04 1.46 1.53 1xyhA1 LYS 107 HG3 0.06 -0.02 0.20 -0.04 1.46 1.65 1xyhA1 LYS 107 HD2 0.04 0.02 0.08 -0.04 1.69 1.79 1xyhA1 LYS 107 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 1xyhA1 LYS 107 HE2 0.04 -0.03 0.05 -0.04 2.99 3.00 1xyhA1 LYS 107 HE3 0.03 0.02 0.09 -0.04 2.99 3.09 1xyhA1 GLN 108 H 0.12 0.57 0.20 -0.55 8.47 8.81 1xyhA1 GLN 108 HA 0.16 0.17 0.74 -0.75 4.36 4.69 1xyhA1 GLN 108 HB2 -0.00 -0.08 0.18 -0.04 2.15 2.21 1xyhA1 GLN 108 HB3 -0.08 -0.08 0.20 -0.04 2.02 2.02 1xyhA1 GLN 108 HG2 0.14 0.30 -0.30 -0.04 2.40 2.49 1xyhA1 GLN 108 HG3 0.16 -0.04 0.01 -0.04 2.39 2.48 1xyhA1 GLN 108 HE21 0.22 0.02 0.08 -0.04 6.97 7.24 1xyhA1 GLN 108 HE22 0.24 -0.08 -0.05 -0.04 7.69 7.76 1xyhA1 PRO 109 HA 0.09 -0.04 0.43 -0.51 4.44 4.42 1xyhA1 PRO 109 HB2 0.07 0.07 0.01 -0.04 2.28 2.39 1xyhA1 PRO 109 HB3 0.06 0.02 0.12 -0.04 2.02 2.19 1xyhA1 PRO 109 HG2 0.11 0.04 0.00 -0.04 2.03 2.14 1xyhA1 PRO 109 HG3 0.07 0.07 0.03 -0.04 2.03 2.15 1xyhA1 PRO 109 HD2 0.11 0.23 -0.20 -0.04 3.68 3.79 1xyhA1 PRO 109 HD3 0.08 0.10 0.11 -0.04 3.65 3.90 1xyhA1 HIS 110 H 0.20 0.11 -0.54 -0.55 8.41 7.64 1xyhA1 HIS 110 HA 0.03 0.14 0.54 -0.75 4.63 4.59 1xyhA1 HIS 110 HB2 0.02 0.02 0.13 -0.04 3.26 3.40 1xyhA1 HIS 110 HB3 0.01 -0.03 0.04 -0.04 3.20 3.18 1xyhA1 HIS 110 HD2 0.03 -0.00 -0.09 -0.04 6.97 6.86 1xyhA1 HIS 110 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 1xyhA1 LEU 111 H -0.17 0.38 -0.25 -0.55 8.37 7.79 1xyhA1 LEU 111 HA 0.01 0.19 0.77 -0.75 4.35 4.57 1xyhA1 LEU 111 HB2 -0.72 0.03 0.08 -0.04 1.64 0.99 1xyhA1 LEU 111 HB3 -0.59 -0.10 0.02 -0.04 1.64 0.93 1xyhA1 LEU 111 HG -0.73 0.01 -0.06 -0.04 1.64 0.82 1xyhA1 LEU 111 HD13 -0.38 -0.01 -0.03 -0.04 0.93 0.46 1xyhA1 LEU 111 HD23 -0.32 0.02 -0.08 -0.04 0.89 0.47 1xyhA1 ASP 112 H 0.10 0.21 -0.05 -0.55 8.40 8.12 1xyhA1 ASP 112 HA 0.28 -0.03 0.50 -0.75 4.63 4.62 1xyhA1 ASP 112 HB2 0.06 0.17 0.15 -0.04 2.71 3.05 1xyhA1 ASP 112 HB3 0.06 0.03 0.09 -0.04 2.70 2.84 1xyhA1 MET 113 H -0.02 0.14 0.24 -0.55 8.47 8.28 1xyhA1 MET 113 HA -0.79 -0.06 0.32 -0.75 4.52 3.24 1xyhA1 MET 113 HB2 -0.15 0.35 0.10 -0.04 2.15 2.40 1xyhA1 MET 113 HB3 -0.33 -0.03 0.17 -0.04 2.03 1.80 1xyhA1 MET 113 HG2 -0.08 -0.05 -0.30 -0.04 2.63 2.17 1xyhA1 MET 113 HG3 -0.09 0.03 -0.07 -0.04 2.56 2.38 1xyhA1 MET 113 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 1xyhA1 LYS 114 H -0.00 0.27 -0.29 -0.55 8.42 7.85 1xyhA1 LYS 114 HA -0.15 0.14 0.87 -0.75 4.32 4.43 1xyhA1 LYS 114 HB2 0.06 0.17 -0.00 -0.04 1.87 2.06 1xyhA1 LYS 114 HB3 -0.36 -0.07 -0.02 -0.04 1.79 1.30 1xyhA1 LYS 114 HG2 -0.08 -0.04 -0.07 -0.04 1.46 1.24 1xyhA1 LYS 114 HG3 -0.04 0.10 -0.31 -0.04 1.46 1.18 1xyhA1 LYS 114 HD2 0.09 0.19 0.02 -0.04 1.69 1.95 1xyhA1 LYS 114 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.57 1xyhA1 LYS 114 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1xyhA1 LYS 114 HE3 0.02 0.02 -0.04 -0.04 2.99 2.96 1xyhA1 TYR 115 H 0.35 0.23 0.18 -0.55 8.29 8.50 1xyhA1 TYR 115 HA 0.28 0.18 0.85 -0.75 4.56 5.12 1xyhA1 TYR 115 HB2 0.39 -0.06 -0.04 -0.04 3.06 3.31 1xyhA1 TYR 115 HB3 0.37 0.15 -0.06 -0.04 2.98 3.40 1xyhA1 TYR 115 HD2 0.17 0.15 0.03 -0.04 7.15 7.46 1xyhA1 TYR 115 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 1xyhA1 THR 116 H 0.27 0.23 0.07 -0.55 8.28 8.30 1xyhA1 THR 116 HA 0.26 0.08 0.51 -0.75 4.39 4.49 1xyhA1 THR 116 HB 0.11 0.01 0.16 -0.04 4.32 4.56 1xyhA1 THR 116 HG23 0.12 0.07 -0.19 -0.04 1.22 1.17 1xyhA1 VAL 117 H 0.16 0.19 0.23 -0.55 8.24 8.27 1xyhA1 VAL 117 HA -0.03 0.13 0.66 -0.75 4.13 4.13 1xyhA1 VAL 117 HB 0.00 -0.01 0.07 -0.04 2.12 2.15 1xyhA1 VAL 117 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 1xyhA1 VAL 117 HG23 -0.45 0.01 -0.18 -0.04 0.95 0.29 1xyhA1 PHE 118 H -0.27 0.54 0.37 -0.55 8.34 8.42 1xyhA1 PHE 118 HA 0.09 0.19 0.90 -0.75 4.62 5.04 1xyhA1 PHE 118 HB2 -0.08 -0.05 0.05 -0.04 3.15 3.03 1xyhA1 PHE 118 HB3 -0.03 -0.00 -0.27 -0.04 3.06 2.71 1xyhA1 PHE 118 HD2 -0.26 -0.02 -0.13 -0.04 7.28 6.84 1xyhA1 PHE 118 HE2 -1.14 0.02 -0.34 -0.04 7.38 5.88 1xyhA1 PHE 118 HZ -1.51 0.02 -0.20 -0.04 7.32 5.58 1xyhA1 GLY 119 H -0.44 0.33 0.31 -0.55 8.43 8.09 1xyhA1 GLY 119 HA2 -1.40 0.18 0.65 -0.51 4.01 2.93 1xyhA1 GLY 119 HA3 -0.88 0.03 0.36 -0.51 4.01 3.01 1xyhA1 LYS 120 H -0.46 0.53 0.37 -0.55 8.42 8.31 1xyhA1 LYS 120 HA -0.15 0.16 0.87 -0.75 4.32 4.44 1xyhA1 LYS 120 HB2 0.18 -0.02 -0.22 -0.04 1.87 1.78 1xyhA1 LYS 120 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 1xyhA1 LYS 120 HG2 0.00 0.17 -0.10 -0.04 1.46 1.49 1xyhA1 LYS 120 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 1xyhA1 LYS 120 HD2 0.10 -0.04 -0.06 -0.04 1.69 1.65 1xyhA1 LYS 120 HD3 0.08 -0.01 -0.08 -0.04 1.68 1.63 1xyhA1 LYS 120 HE2 0.02 0.08 -0.04 -0.04 2.99 3.02 1xyhA1 LYS 120 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1xyhA1 VAL 121 H -0.07 0.47 0.23 -0.55 8.24 8.32 1xyhA1 VAL 121 HA -0.06 0.22 0.85 -0.75 4.13 4.39 1xyhA1 VAL 121 HB -0.02 -0.00 0.19 -0.04 2.12 2.24 1xyhA1 VAL 121 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1xyhA1 VAL 121 HG23 -0.06 0.10 -0.02 -0.04 0.95 0.94 1xyhA1 ILE 122 H -0.02 0.53 0.38 -0.55 8.25 8.59 1xyhA1 ILE 122 HA -0.00 0.22 0.94 -0.75 4.18 4.58 1xyhA1 ILE 122 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 1xyhA1 ILE 122 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 1xyhA1 ILE 122 HG13 -0.01 -0.02 -0.22 -0.04 1.21 0.92 1xyhA1 ILE 122 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.78 1xyhA1 ILE 122 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1xyhA1 ASP 123 H -0.00 0.35 0.21 -0.55 8.40 8.41 1xyhA1 ASP 123 HA 0.01 0.06 0.59 -0.75 4.63 4.53 1xyhA1 ASP 123 HB2 -0.00 0.17 -0.23 -0.04 2.71 2.61 1xyhA1 ASP 123 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 1xyhA1 GLY 124 H 0.01 0.13 0.23 -0.55 8.43 8.26 1xyhA1 GLY 124 HA2 0.02 0.04 0.44 -0.51 4.01 4.01 1xyhA1 GLY 124 HA3 0.02 0.33 1.01 -0.51 4.01 4.87 1xyhA1 LEU 125 H 0.01 0.08 0.07 -0.55 8.37 7.98 1xyhA1 LEU 125 HA 0.02 0.12 0.35 -0.75 4.35 4.08 1xyhA1 LEU 125 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1xyhA1 LEU 125 HB3 0.02 0.07 -0.04 -0.04 1.64 1.65 1xyhA1 LEU 125 HG 0.01 -0.04 -0.12 -0.04 1.64 1.45 1xyhA1 LEU 125 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1xyhA1 LEU 125 HD23 0.02 0.03 -0.05 -0.04 0.89 0.86 1xyhA1 GLU 126 H 0.01 0.06 -0.23 -0.55 8.60 7.90 1xyhA1 GLU 126 HA 0.01 0.13 0.50 -0.75 4.29 4.18 1xyhA1 GLU 126 HB2 0.01 0.09 -0.02 -0.04 2.09 2.12 1xyhA1 GLU 126 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 1xyhA1 GLU 126 HG2 0.01 -0.13 0.04 -0.04 2.34 2.22 1xyhA1 GLU 126 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 1xyhA1 THR 127 H 0.01 0.32 -0.27 -0.55 8.28 7.79 1xyhA1 THR 127 HA 0.00 0.16 0.44 -0.75 4.39 4.24 1xyhA1 THR 127 HB 0.02 0.14 0.04 -0.04 4.32 4.47 1xyhA1 THR 127 HG23 0.01 0.04 -0.36 -0.04 1.22 0.87 1xyhA1 LEU 128 H 0.02 0.23 -0.23 -0.55 8.37 7.84 1xyhA1 LEU 128 HA 0.04 0.03 0.34 -0.75 4.35 4.00 1xyhA1 LEU 128 HB2 0.04 -0.05 0.09 -0.04 1.64 1.67 1xyhA1 LEU 128 HB3 0.07 0.13 0.03 -0.04 1.64 1.83 1xyhA1 LEU 128 HG 0.24 0.00 -0.07 -0.04 1.64 1.78 1xyhA1 LEU 128 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1xyhA1 LEU 128 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1xyhA1 ASP 129 H 0.01 0.27 -0.38 -0.55 8.40 7.76 1xyhA1 ASP 129 HA -0.04 0.02 0.35 -0.75 4.63 4.20 1xyhA1 ASP 129 HB2 -0.01 0.18 0.18 -0.04 2.71 3.02 1xyhA1 ASP 129 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.63 1xyhA1 GLU 130 H -0.01 0.35 -0.25 -0.55 8.60 8.14 1xyhA1 GLU 130 HA -0.03 0.02 0.41 -0.75 4.29 3.94 1xyhA1 GLU 130 HB2 -0.02 0.15 0.25 -0.04 2.09 2.42 1xyhA1 GLU 130 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.89 1xyhA1 GLU 130 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1xyhA1 GLU 130 HG3 -0.00 0.07 0.08 -0.04 2.34 2.45 1xyhA1 LEU 131 H -0.05 0.57 -0.08 -0.55 8.37 8.27 1xyhA1 LEU 131 HA -0.10 0.00 0.34 -0.75 4.35 3.83 1xyhA1 LEU 131 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 1xyhA1 LEU 131 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.38 1xyhA1 LEU 131 HG -0.18 0.11 -0.02 -0.04 1.64 1.50 1xyhA1 LEU 131 HD13 -0.46 -0.03 -0.12 -0.04 0.93 0.28 1xyhA1 LEU 131 HD23 -0.50 -0.02 -0.04 -0.04 0.89 0.30 1xyhA1 GLU 132 H -0.07 0.55 -0.19 -0.55 8.60 8.34 1xyhA1 GLU 132 HA -0.31 -0.02 0.27 -0.75 4.29 3.47 1xyhA1 GLU 132 HB2 -0.90 0.01 0.06 -0.04 2.09 1.22 1xyhA1 GLU 132 HB3 -0.32 0.12 0.03 -0.04 1.99 1.77 1xyhA1 GLU 132 HG2 -0.39 0.07 -0.00 -0.04 2.34 1.97 1xyhA1 GLU 132 HG3 -1.10 -0.11 0.06 -0.04 2.34 1.15 1xyhA1 LYS 133 H -0.09 0.37 -0.62 -0.55 8.42 7.53 1xyhA1 LYS 133 HA -0.07 0.02 0.56 -0.75 4.32 4.08 1xyhA1 LYS 133 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 1xyhA1 LYS 133 HB3 -0.04 0.18 0.14 -0.04 1.79 2.03 1xyhA1 LYS 133 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1xyhA1 LYS 133 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 1xyhA1 LYS 133 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 1xyhA1 LYS 133 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1xyhA1 LYS 133 HE2 -0.03 0.09 0.04 -0.04 2.99 3.05 1xyhA1 LYS 133 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xyhA1 LEU 134 H -0.05 0.37 -0.18 -0.55 8.37 7.97 1xyhA1 LEU 134 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1xyhA1 LEU 134 HB2 -0.02 0.08 0.10 -0.04 1.64 1.77 1xyhA1 LEU 134 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 1xyhA1 LEU 134 HG -0.04 0.12 0.07 -0.04 1.64 1.75 1xyhA1 LEU 134 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.83 1xyhA1 LEU 134 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1xyhA1 PRO 135 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1xyhA1 PRO 135 HB2 0.01 -0.09 0.12 -0.04 2.28 2.27 1xyhA1 PRO 135 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 1xyhA1 PRO 135 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1xyhA1 PRO 135 HG3 -0.00 0.11 0.12 -0.04 2.03 2.21 1xyhA1 PRO 135 HD2 0.00 0.00 0.25 -0.04 3.68 3.90 1xyhA1 PRO 135 HD3 -0.00 0.19 0.26 -0.04 3.65 4.06 1xyhA1 VAL 136 H 0.03 0.16 0.18 -0.55 8.24 8.05 1xyhA1 VAL 136 HA 0.03 0.14 0.86 -0.75 4.13 4.41 1xyhA1 VAL 136 HB 0.09 -0.12 -0.48 -0.04 2.12 1.57 1xyhA1 VAL 136 HG13 0.07 0.13 -0.26 -0.04 0.97 0.87 1xyhA1 VAL 136 HG23 0.12 -0.01 -0.27 -0.04 0.95 0.74 1xyhA1 ASN 137 H 0.01 0.58 0.02 -0.55 8.53 8.59 1xyhA1 ASN 137 HA -0.03 0.10 0.65 -0.75 4.76 4.72 1xyhA1 ASN 137 HB2 -0.01 0.20 0.14 -0.04 2.88 3.17 1xyhA1 ASN 137 HB3 -0.02 -0.16 0.29 -0.04 2.79 2.86 1xyhA1 ASN 137 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1xyhA1 ASN 137 HD22 -0.01 0.11 0.05 -0.04 7.74 7.85 1xyhA1 GLU 138 H -0.05 0.25 0.18 -0.55 8.60 8.44 1xyhA1 GLU 138 HA -0.15 0.09 0.27 -0.75 4.29 3.74 1xyhA1 GLU 138 HB2 -0.05 0.03 0.18 -0.04 2.09 2.21 1xyhA1 GLU 138 HB3 -0.08 0.00 0.01 -0.04 1.99 1.88 1xyhA1 GLU 138 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1xyhA1 GLU 138 HG3 -0.07 0.02 0.07 -0.04 2.34 2.33 1xyhA1 LYS 139 H -0.13 -0.05 -0.49 -0.55 8.42 7.20 1xyhA1 LYS 139 HA -0.21 0.23 0.80 -0.75 4.32 4.39 1xyhA1 LYS 139 HB2 -0.07 -0.05 0.05 -0.04 1.87 1.75 1xyhA1 LYS 139 HB3 -0.07 0.05 -0.00 -0.04 1.79 1.72 1xyhA1 LYS 139 HG2 -0.07 0.06 -0.03 -0.04 1.46 1.37 1xyhA1 LYS 139 HG3 -0.07 -0.07 -0.06 -0.04 1.46 1.22 1xyhA1 LYS 139 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1xyhA1 LYS 139 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1xyhA1 LYS 139 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 1xyhA1 LYS 139 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xyhA1 THR 140 H -0.15 0.06 0.06 -0.55 8.28 7.71 1xyhA1 THR 140 HA -0.04 0.28 0.99 -0.75 4.39 4.87 1xyhA1 THR 140 HB 0.04 0.08 0.14 -0.04 4.32 4.53 1xyhA1 THR 140 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1xyhA1 TYR 141 H -0.26 0.60 0.10 -0.55 8.29 8.19 1xyhA1 TYR 141 HA 0.02 0.03 0.20 -0.75 4.56 4.06 1xyhA1 TYR 141 HB2 0.03 0.27 0.04 -0.04 3.06 3.35 1xyhA1 TYR 141 HB3 0.03 -0.11 0.06 -0.04 2.98 2.92 1xyhA1 TYR 141 HD2 0.03 0.05 -0.17 -0.04 7.15 7.02 1xyhA1 TYR 141 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1xyhA1 ARG 142 H 0.05 -0.06 -0.20 -0.55 8.46 7.69 1xyhA1 ARG 142 HA 0.09 0.36 0.82 -0.75 4.34 4.86 1xyhA1 ARG 142 HB2 0.08 0.11 0.08 -0.04 1.90 2.13 1xyhA1 ARG 142 HB3 0.04 -0.18 0.11 -0.04 1.80 1.73 1xyhA1 ARG 142 HG2 0.04 0.15 -0.20 -0.04 1.67 1.63 1xyhA1 ARG 142 HG3 0.07 0.08 0.11 -0.04 1.67 1.89 1xyhA1 ARG 142 HD2 0.07 0.05 0.06 -0.04 3.22 3.36 1xyhA1 ARG 142 HD3 0.04 -0.10 0.02 -0.04 3.22 3.14 1xyhA1 PRO 143 HA 0.04 0.17 0.49 -0.51 4.44 4.63 1xyhA1 PRO 143 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 1xyhA1 PRO 143 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1xyhA1 PRO 143 HG2 0.06 0.03 0.10 -0.04 2.03 2.17 1xyhA1 PRO 143 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 1xyhA1 PRO 143 HD2 0.07 0.15 0.20 -0.04 3.68 4.05 1xyhA1 PRO 143 HD3 0.07 0.18 0.15 -0.04 3.65 4.02 1xyhA1 LEU 144 H 0.02 0.55 0.25 -0.55 8.37 8.65 1xyhA1 LEU 144 HA 0.02 0.04 0.41 -0.75 4.35 4.05 1xyhA1 LEU 144 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 1xyhA1 LEU 144 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1xyhA1 LEU 144 HG 0.01 0.04 -0.31 -0.04 1.64 1.34 1xyhA1 LEU 144 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1xyhA1 LEU 144 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1xyhA1 ASN 145 H 0.02 0.14 -0.15 -0.55 8.53 7.99 1xyhA1 ASN 145 HA 0.03 0.15 0.87 -0.75 4.76 5.06 1xyhA1 ASN 145 HB2 0.02 -0.05 -0.05 -0.04 2.88 2.76 1xyhA1 ASN 145 HB3 0.03 0.01 -0.03 -0.04 2.79 2.75 1xyhA1 ASN 145 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 1xyhA1 ASN 145 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.68 1xyhA1 ASP 146 H 0.04 0.11 0.08 -0.55 8.40 8.08 1xyhA1 ASP 146 HA -0.04 0.11 0.43 -0.75 4.63 4.37 1xyhA1 ASP 146 HB2 0.09 -0.03 0.08 -0.04 2.71 2.81 1xyhA1 ASP 146 HB3 -0.39 0.00 -0.08 -0.04 2.70 2.20 1xyhA1 VAL 147 H -0.04 0.21 0.21 -0.55 8.24 8.07 1xyhA1 VAL 147 HA 0.12 0.13 0.89 -0.75 4.13 4.52 1xyhA1 VAL 147 HB 0.24 -0.05 0.21 -0.04 2.12 2.47 1xyhA1 VAL 147 HG13 0.11 0.00 -0.04 -0.04 0.97 1.01 1xyhA1 VAL 147 HG23 0.03 0.07 -0.07 -0.04 0.95 0.94 1xyhA1 HIS 148 H 0.35 0.12 0.11 -0.55 8.41 8.44 1xyhA1 HIS 148 HA 0.04 0.40 1.07 -0.75 4.63 5.39 1xyhA1 HIS 148 HB2 0.05 -0.10 -0.19 -0.04 3.26 2.99 1xyhA1 HIS 148 HB3 0.02 0.14 -0.17 -0.04 3.20 3.15 1xyhA1 HIS 148 HD2 0.01 0.36 -0.10 -0.04 6.97 7.19 1xyhA1 HIS 148 HE1 0.04 0.03 -0.11 -0.04 7.75 7.67 1xyhA1 ILE 149 H 0.08 0.64 0.13 -0.55 8.25 8.55 1xyhA1 ILE 149 HA 0.15 0.04 0.57 -0.75 4.18 4.18 1xyhA1 ILE 149 HB 0.01 0.08 0.09 -0.04 1.89 2.03 1xyhA1 ILE 149 HG12 0.06 -0.03 -0.18 -0.04 1.49 1.30 1xyhA1 ILE 149 HG13 -0.33 0.05 -0.23 -0.04 1.21 0.66 1xyhA1 ILE 149 HG23 0.08 -0.03 -0.31 -0.04 0.93 0.62 1xyhA1 ILE 149 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.52 1xyhA1 LYS 150 H 0.14 0.67 0.29 -0.55 8.42 8.96 1xyhA1 LYS 150 HA 0.06 0.04 0.50 -0.75 4.32 4.17 1xyhA1 LYS 150 HB2 0.10 -0.01 0.17 -0.04 1.87 2.09 1xyhA1 LYS 150 HB3 0.04 -0.03 0.00 -0.04 1.79 1.77 1xyhA1 LYS 150 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.37 1xyhA1 LYS 150 HG3 0.11 -0.00 -0.11 -0.04 1.46 1.42 1xyhA1 LYS 150 HD2 0.07 0.02 -0.16 -0.04 1.69 1.57 1xyhA1 LYS 150 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.58 1xyhA1 LYS 150 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1xyhA1 LYS 150 HE3 0.08 -0.01 -0.21 -0.04 2.99 2.81 1xyhA1 ASP 151 H 0.16 0.33 0.23 -0.55 8.40 8.57 1xyhA1 ASP 151 HA 0.08 0.17 0.70 -0.75 4.63 4.82 1xyhA1 ASP 151 HB2 0.05 0.05 -0.22 -0.04 2.71 2.55 1xyhA1 ASP 151 HB3 0.13 -0.06 -0.05 -0.04 2.70 2.68 1xyhA1 ILE 152 H 0.08 0.32 0.21 -0.55 8.25 8.31 1xyhA1 ILE 152 HA -0.01 0.20 1.08 -0.75 4.18 4.69 1xyhA1 ILE 152 HB 0.02 0.05 0.05 -0.04 1.89 1.97 1xyhA1 ILE 152 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 1xyhA1 ILE 152 HG13 0.08 -0.08 -0.57 -0.04 1.21 0.60 1xyhA1 ILE 152 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.67 1xyhA1 ILE 152 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 1xyhA1 THR 153 H -0.13 0.58 0.34 -0.55 8.28 8.51 1xyhA1 THR 153 HA -0.02 0.21 1.00 -0.75 4.39 4.82 1xyhA1 THR 153 HB -0.05 -0.07 0.12 -0.04 4.32 4.28 1xyhA1 THR 153 HG23 -0.11 0.00 -0.22 -0.04 1.22 0.85 1xyhA1 ILE 154 H -0.09 0.24 0.12 -0.55 8.25 7.97 1xyhA1 ILE 154 HA -0.17 0.18 0.96 -0.75 4.18 4.39 1xyhA1 ILE 154 HB -0.05 -0.01 0.18 -0.04 1.89 1.96 1xyhA1 ILE 154 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.30 1xyhA1 ILE 154 HG13 -0.08 -0.06 -0.20 -0.04 1.21 0.83 1xyhA1 ILE 154 HG23 -0.03 0.02 -0.13 -0.04 0.93 0.75 1xyhA1 ILE 154 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 1xyhA1 HIS 155 H -0.24 0.37 0.12 -0.55 8.41 8.12 1xyhA1 HIS 155 HA 0.02 -0.00 0.50 -0.75 4.63 4.39 1xyhA1 HIS 155 HB2 0.01 -0.02 0.10 -0.04 3.26 3.32 1xyhA1 HIS 155 HB3 0.02 0.06 -0.04 -0.04 3.20 3.19 1xyhA1 HIS 155 HD2 0.00 -0.06 -0.33 -0.04 6.97 6.53 1xyhA1 HIS 155 HE1 0.05 -0.02 -0.11 -0.04 7.75 7.63 1xyhA1 ALA 156 H 0.09 0.12 0.25 -0.55 8.40 8.31 1xyhA1 ALA 156 HA 0.06 0.05 0.44 -0.75 4.34 4.14 1xyhA1 ALA 156 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1xyhA1 ASN 157 H 0.07 0.14 0.15 -0.55 8.53 8.34 1xyhA1 ASN 157 HA 0.06 0.19 0.78 -0.75 4.76 5.03 1xyhA1 ASN 157 HB2 0.04 0.07 0.05 -0.04 2.88 3.01 1xyhA1 ASN 157 HB3 0.05 -0.05 0.16 -0.04 2.79 2.90 1xyhA1 ASN 157 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1xyhA1 ASN 157 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.62 1xyhA1 PRO 158 HA 0.06 -0.08 0.30 -0.51 4.44 4.21 1xyhA1 PRO 158 HB2 0.05 0.01 0.12 -0.04 2.28 2.42 1xyhA1 PRO 158 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1xyhA1 PRO 158 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1xyhA1 PRO 158 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1xyhA1 PRO 158 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 1xyhA1 PRO 158 HD3 0.05 0.32 0.25 -0.04 3.65 4.22 1xyhA1 PHE 159 H 0.09 0.04 -0.05 -0.55 8.34 7.88 1xyhA1 PHE 159 HA 0.01 0.07 0.48 -0.75 4.62 4.42 1xyhA1 PHE 159 HB2 0.01 0.17 0.10 -0.04 3.15 3.39 1xyhA1 PHE 159 HB3 0.01 -0.01 0.07 -0.04 3.06 3.08 1xyhA1 PHE 159 HD2 0.00 -0.05 0.04 -0.04 7.28 7.23 1xyhA1 PHE 159 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1xyhA1 PHE 159 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1xyhA1 ALA 160 H 0.20 0.16 0.04 -0.55 8.40 8.26 1xyhA1 ALA 160 HA -0.18 0.12 0.28 -0.75 4.34 3.80 1xyhA1 ALA 160 HB3 -0.63 0.07 -0.03 -0.04 1.41 0.78