============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 9 1.000 7.050 13.904 -0.635 -99.200 -91.000 TRP 14 1.040 8.676 8.278 0.590 -99.200 -91.000 TRP6 14 1.020 8.372 9.467 -1.415 -99.200 -91.000 HIS 18 0.900 6.684 5.103 -2.290 -99.200 -91.000 HIS 20 0.900 10.600 -3.928 -2.701 -99.200 -91.000 PHE 22 1.000 8.780 1.740 -12.320 -99.200 -91.000 PHE 24 1.000 5.102 -6.529 -5.977 -99.200 -91.000 HIS 29 0.900 14.298 -4.426 -16.623 -99.200 -91.000 TYR 40 0.840 -5.795 -8.775 -16.163 -99.200 -91.000 HIS 60 0.900 -9.223 -4.681 -4.585 -99.200 -91.000 PHE 67 1.000 -2.442 3.735 -3.576 -99.200 -91.000 PHE 68 1.000 -1.154 1.597 -7.902 -99.200 -91.000 TYR 75 0.840 -8.085 2.649 -16.606 -99.200 -91.000 TRP 81 1.040 12.626 5.917 -10.828 -99.200 -91.000 TRP6 81 1.020 11.451 5.469 -8.833 -99.200 -91.000 TYR 84 0.840 5.399 4.282 -9.160 -99.200 -91.000 TRP 88 1.040 3.709 6.328 -5.539 -99.200 -91.000 TRP6 88 1.020 2.803 5.933 -3.404 -99.200 -91.000 TYR 99 0.840 -3.677 11.458 9.637 -99.200 -91.000 TRP 110 1.040 -6.362 -1.084 -2.296 -99.200 -91.000 TRP6 110 1.020 -4.094 -0.833 -2.924 -99.200 -91.000 PHE 115 1.000 -8.154 -4.814 6.516 -99.200 -91.000 TRP 131 1.040 -0.354 -9.161 6.482 -99.200 -91.000 TRP6 131 1.020 -0.952 -7.325 5.146 -99.200 -91.000 TYR 134 0.840 -3.557 -8.105 -0.284 -99.200 -91.000 PHE 151 1.000 -1.650 -10.011 12.198 -99.200 -91.000 HIS 171 0.900 -0.749 -0.140 4.366 -99.200 -91.000 PHE 174 1.000 6.663 0.204 4.745 -99.200 -91.000 TRP 175 1.040 2.448 1.763 1.620 -99.200 -91.000 TRP6 175 1.020 4.152 0.531 0.618 -99.200 -91.000 TYR 176 0.840 0.366 7.980 1.577 -99.200 -91.000 TYR 186 0.840 3.598 -4.118 3.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhiA1 ALA -1 HA -0.28 -0.13 0.26 -0.75 4.34 3.43 1uhiA1 ALA -1 HB3 -0.26 0.02 0.08 -0.04 1.41 1.21 1uhiA1 ASN 0 H -0.05 0.03 0.11 -0.55 8.53 8.07 1uhiA1 ASN 0 HA 0.02 0.18 0.50 -0.75 4.76 4.70 1uhiA1 ASN 0 HB2 0.10 -0.06 0.09 -0.04 2.88 2.97 1uhiA1 ASN 0 HB3 0.06 -0.01 0.01 -0.04 2.79 2.80 1uhiA1 ASN 0 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1uhiA1 ASN 0 HD22 0.04 -0.03 0.03 -0.04 7.74 7.73 1uhiA1 SER 1 H 0.30 0.08 -0.04 -0.55 8.46 8.25 1uhiA1 SER 1 HA 0.09 0.20 0.74 -0.75 4.49 4.76 1uhiA1 SER 1 HB2 0.15 -0.06 -0.03 -0.04 3.95 3.98 1uhiA1 SER 1 HB3 0.08 0.03 -0.03 -0.04 3.93 3.97 1uhiA1 LYS 2 H 0.07 0.17 0.05 -0.55 8.42 8.15 1uhiA1 LYS 2 HA 0.10 0.19 0.85 -0.75 4.32 4.70 1uhiA1 LYS 2 HB2 0.03 0.02 0.05 -0.04 1.87 1.94 1uhiA1 LYS 2 HB3 0.03 -0.03 0.13 -0.04 1.79 1.87 1uhiA1 LYS 2 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 1uhiA1 LYS 2 HG3 0.04 0.08 0.06 -0.04 1.46 1.59 1uhiA1 LYS 2 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1uhiA1 LYS 2 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1uhiA1 LYS 2 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1uhiA1 LYS 2 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1uhiA1 LEU 3 H 0.12 0.29 0.03 -0.55 8.37 8.26 1uhiA1 LEU 3 HA 0.02 0.15 0.85 -0.75 4.35 4.61 1uhiA1 LEU 3 HB2 0.10 0.04 0.03 -0.04 1.64 1.76 1uhiA1 LEU 3 HB3 0.02 0.02 -0.14 -0.04 1.64 1.51 1uhiA1 LEU 3 HG -0.09 -0.03 -0.16 -0.04 1.64 1.32 1uhiA1 LEU 3 HD13 0.00 0.02 -0.27 -0.04 0.93 0.65 1uhiA1 LEU 3 HD23 -0.14 -0.01 -0.28 -0.04 0.89 0.42 1uhiA1 THR 4 H -0.03 0.26 0.18 -0.55 8.28 8.15 1uhiA1 THR 4 HA -0.07 0.13 0.83 -0.75 4.39 4.53 1uhiA1 THR 4 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1uhiA1 THR 4 HG23 -0.03 0.02 -0.26 -0.04 1.22 0.91 1uhiA1 SER 5 H -0.27 0.07 0.16 -0.55 8.46 7.87 1uhiA1 SER 5 HA -0.43 0.24 0.49 -0.75 4.49 4.04 1uhiA1 SER 5 HB2 -2.42 -0.05 0.14 -0.04 3.95 1.57 1uhiA1 SER 5 HB3 -0.71 0.06 0.09 -0.04 3.93 3.33 1uhiA1 ASP 6 H -0.73 0.22 0.07 -0.55 8.40 7.42 1uhiA1 ASP 6 HA -0.25 0.08 0.54 -0.75 4.63 4.24 1uhiA1 ASP 6 HB2 -0.15 0.23 -0.10 -0.04 2.71 2.64 1uhiA1 ASP 6 HB3 -0.13 0.02 0.09 -0.04 2.70 2.63 1uhiA1 PHE 7 H -0.48 0.19 0.02 -0.55 8.34 7.51 1uhiA1 PHE 7 HA -0.59 0.12 0.29 -0.75 4.62 3.69 1uhiA1 PHE 7 HB2 -0.14 -0.00 0.06 -0.04 3.15 3.03 1uhiA1 PHE 7 HB3 -0.09 0.05 0.06 -0.04 3.06 3.04 1uhiA1 PHE 7 HD2 -1.16 0.01 -0.03 -0.04 7.28 6.06 1uhiA1 PHE 7 HE2 -0.33 0.09 0.05 -0.04 7.38 7.15 1uhiA1 PHE 7 HZ -0.14 0.01 0.03 -0.04 7.32 7.17 1uhiA1 ASP 8 H 0.05 0.06 -0.21 -0.55 8.40 7.75 1uhiA1 ASP 8 HA 0.16 0.17 0.63 -0.75 4.63 4.84 1uhiA1 ASP 8 HB2 0.05 0.01 -0.05 -0.04 2.71 2.68 1uhiA1 ASP 8 HB3 0.07 0.02 0.09 -0.04 2.70 2.84 1uhiA1 ASN 9 H 0.14 0.29 -0.31 -0.55 8.53 8.10 1uhiA1 ASN 9 HA 0.10 0.13 0.60 -0.75 4.76 4.84 1uhiA1 ASN 9 HB2 0.08 0.07 0.15 -0.04 2.88 3.15 1uhiA1 ASN 9 HB3 0.23 -0.03 0.19 -0.04 2.79 3.13 1uhiA1 ASN 9 HD21 0.06 0.03 0.04 -0.04 7.03 7.12 1uhiA1 ASN 9 HD22 0.06 0.10 0.07 -0.04 7.74 7.92 1uhiA1 PRO 10 HA 0.16 0.09 0.48 -0.51 4.44 4.66 1uhiA1 PRO 10 HB2 0.07 0.03 -0.07 -0.04 2.28 2.27 1uhiA1 PRO 10 HB3 0.08 0.07 0.11 -0.04 2.02 2.25 1uhiA1 PRO 10 HG2 0.07 -0.02 0.09 -0.04 2.03 2.13 1uhiA1 PRO 10 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 1uhiA1 PRO 10 HD2 0.09 0.06 0.33 -0.04 3.68 4.12 1uhiA1 PRO 10 HD3 0.09 0.30 0.27 -0.04 3.65 4.27 1uhiA1 ARG 11 H 0.11 0.15 -0.20 -0.55 8.46 7.97 1uhiA1 ARG 11 HA 0.04 0.11 0.59 -0.75 4.34 4.33 1uhiA1 ARG 11 HB2 0.08 0.02 0.02 -0.04 1.90 1.98 1uhiA1 ARG 11 HB3 0.03 0.08 0.02 -0.04 1.80 1.89 1uhiA1 ARG 11 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 1uhiA1 ARG 11 HG3 0.05 -0.00 0.04 -0.04 1.67 1.71 1uhiA1 ARG 11 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 1uhiA1 ARG 11 HD3 0.02 0.00 0.00 -0.04 3.22 3.21 1uhiA1 TRP 12 H 0.32 0.19 -0.27 -0.55 7.97 7.66 1uhiA1 TRP 12 HA 0.04 0.14 0.58 -0.75 4.62 4.62 1uhiA1 TRP 12 HB2 0.11 0.00 0.04 -0.04 3.23 3.34 1uhiA1 TRP 12 HB3 0.17 0.15 0.09 -0.04 3.23 3.60 1uhiA1 TRP 12 HD1 0.15 -0.02 -0.18 -0.04 7.22 7.13 1uhiA1 TRP 12 HE1 0.52 0.48 0.02 -0.04 10.20 11.18 1uhiA1 TRP 12 HE3 0.22 0.13 -0.10 -0.04 7.59 7.81 1uhiA1 TRP 12 HZ2 0.31 0.05 -0.03 -0.04 7.44 7.74 1uhiA1 TRP 12 HZ3 -0.07 0.01 -0.01 -0.04 7.13 7.03 1uhiA1 TRP 12 HH2 -0.27 -0.02 -0.20 -0.04 7.19 6.66 1uhiA1 ILE 13 H 0.36 0.43 -0.04 -0.55 8.25 8.44 1uhiA1 ILE 13 HA 0.05 0.05 0.44 -0.75 4.18 3.97 1uhiA1 ILE 13 HB 0.22 0.03 0.13 -0.04 1.89 2.23 1uhiA1 ILE 13 HG12 0.37 -0.05 0.05 -0.04 1.49 1.82 1uhiA1 ILE 13 HG13 0.55 0.11 0.05 -0.04 1.21 1.87 1uhiA1 ILE 13 HG23 0.37 -0.02 -0.08 -0.04 0.93 1.16 1uhiA1 ILE 13 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.96 1uhiA1 GLY 14 H 0.06 0.41 -0.35 -0.55 8.43 8.01 1uhiA1 GLY 14 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 1uhiA1 GLY 14 HA3 -0.01 0.12 0.29 -0.51 4.01 3.90 1uhiA1 ARG 15 H -0.11 0.38 -0.34 -0.55 8.46 7.83 1uhiA1 ARG 15 HA -0.15 -0.03 0.47 -0.75 4.34 3.88 1uhiA1 ARG 15 HB2 -0.27 0.18 0.19 -0.04 1.90 1.95 1uhiA1 ARG 15 HB3 -0.47 0.13 0.17 -0.04 1.80 1.58 1uhiA1 ARG 15 HG2 -0.41 -0.02 -0.20 -0.04 1.67 1.00 1uhiA1 ARG 15 HG3 -0.36 -0.12 -0.04 -0.04 1.67 1.11 1uhiA1 ARG 15 HD2 -0.59 0.12 0.04 -0.04 3.22 2.75 1uhiA1 ARG 15 HD3 -1.66 -0.06 -0.10 -0.04 3.22 1.36 1uhiA1 HIS 16 H -0.32 0.49 -0.14 -0.55 8.41 7.89 1uhiA1 HIS 16 HA -0.15 0.05 0.63 -0.75 4.63 4.41 1uhiA1 HIS 16 HB2 -0.41 0.12 0.11 -0.04 3.26 3.03 1uhiA1 HIS 16 HB3 -0.27 -0.07 0.04 -0.04 3.20 2.86 1uhiA1 HIS 16 HD2 -1.52 -0.07 0.01 -0.04 6.97 5.34 1uhiA1 HIS 16 HE1 0.08 0.53 0.17 -0.04 7.75 8.49 1uhiA1 LYS 17 H -0.01 0.39 -0.24 -0.55 8.42 8.00 1uhiA1 LYS 17 HA -0.41 -0.01 0.56 -0.75 4.32 3.70 1uhiA1 LYS 17 HB2 -0.46 0.18 0.13 -0.04 1.87 1.67 1uhiA1 LYS 17 HB3 -0.34 0.05 -0.01 -0.04 1.79 1.45 1uhiA1 LYS 17 HG2 -0.92 -0.04 0.04 -0.04 1.46 0.49 1uhiA1 LYS 17 HG3 -3.14 -0.04 0.03 -0.04 1.46 -1.73 1uhiA1 LYS 17 HD2 -0.80 0.01 -0.03 -0.04 1.69 0.83 1uhiA1 LYS 17 HD3 -0.51 0.02 -0.03 -0.04 1.68 1.12 1uhiA1 LYS 17 HE2 -0.65 0.00 -0.01 -0.04 2.99 2.30 1uhiA1 LYS 17 HE3 -1.85 -0.05 -0.00 -0.04 2.99 1.04 1uhiA1 HIS 18 H 0.03 0.63 -0.11 -0.55 8.41 8.41 1uhiA1 HIS 18 HA -0.03 0.01 0.51 -0.75 4.63 4.36 1uhiA1 HIS 18 HB2 -0.05 0.02 0.19 -0.04 3.26 3.38 1uhiA1 HIS 18 HB3 -0.05 0.27 0.24 -0.04 3.20 3.62 1uhiA1 HIS 18 HD2 -0.02 -0.05 0.06 -0.04 6.97 6.92 1uhiA1 HIS 18 HE1 -0.18 0.06 0.03 -0.04 7.75 7.62 1uhiA1 MET 19 H 0.15 0.38 -0.25 -0.55 8.47 8.21 1uhiA1 MET 19 HA 0.25 0.07 0.27 -0.75 4.52 4.36 1uhiA1 MET 19 HB2 0.13 0.07 0.10 -0.04 2.15 2.41 1uhiA1 MET 19 HB3 0.22 -0.05 -0.07 -0.04 2.03 2.09 1uhiA1 MET 19 HG2 0.13 0.18 0.03 -0.04 2.63 2.93 1uhiA1 MET 19 HG3 -0.19 -0.05 -0.04 -0.04 2.56 2.25 1uhiA1 MET 19 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.01 1uhiA1 PHE 20 H 0.22 0.65 -0.05 -0.55 8.34 8.60 1uhiA1 PHE 20 HA -0.26 -0.04 0.48 -0.75 4.62 4.05 1uhiA1 PHE 20 HB2 -0.07 0.06 0.12 -0.04 3.15 3.22 1uhiA1 PHE 20 HB3 -0.14 0.12 0.16 -0.04 3.06 3.15 1uhiA1 PHE 20 HD2 -0.59 0.06 -0.15 -0.04 7.28 6.55 1uhiA1 PHE 20 HE2 -0.04 0.03 -0.18 -0.04 7.38 7.15 1uhiA1 PHE 20 HZ 0.03 0.10 -0.42 -0.04 7.32 6.99 1uhiA1 ASN 21 H 0.05 0.64 -0.19 -0.55 8.53 8.48 1uhiA1 ASN 21 HA -0.05 -0.06 0.39 -0.75 4.76 4.29 1uhiA1 ASN 21 HB2 -0.09 0.18 0.21 -0.04 2.88 3.14 1uhiA1 ASN 21 HB3 -0.05 -0.02 0.02 -0.04 2.79 2.70 1uhiA1 ASN 21 HD21 -0.15 -0.10 -0.03 -0.04 7.03 6.71 1uhiA1 ASN 21 HD22 -0.11 0.01 -0.03 -0.04 7.74 7.57 1uhiA1 PHE 22 H 0.05 0.54 -0.13 -0.55 8.34 8.25 1uhiA1 PHE 22 HA -0.11 0.02 0.35 -0.75 4.62 4.13 1uhiA1 PHE 22 HB2 -0.17 -0.02 0.06 -0.04 3.15 2.98 1uhiA1 PHE 22 HB3 -0.08 0.06 0.16 -0.04 3.06 3.16 1uhiA1 PHE 22 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 1uhiA1 PHE 22 HE2 0.05 -0.01 -0.19 -0.04 7.38 7.19 1uhiA1 PHE 22 HZ 0.03 0.02 -0.30 -0.04 7.32 7.03 1uhiA1 LEU 23 H -0.09 0.48 -0.32 -0.55 8.37 7.90 1uhiA1 LEU 23 HA -0.46 0.07 0.58 -0.75 4.35 3.79 1uhiA1 LEU 23 HB2 -0.28 0.11 0.15 -0.04 1.64 1.58 1uhiA1 LEU 23 HB3 -0.26 -0.17 0.00 -0.04 1.64 1.17 1uhiA1 LEU 23 HG 0.20 0.16 -0.02 -0.04 1.64 1.94 1uhiA1 LEU 23 HD13 0.14 -0.04 -0.10 -0.04 0.93 0.88 1uhiA1 LEU 23 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1uhiA1 ASP 24 H -0.33 0.53 -0.26 -0.55 8.40 7.79 1uhiA1 ASP 24 HA -0.28 -0.04 0.47 -0.75 4.63 4.02 1uhiA1 ASP 24 HB2 -0.72 0.03 -0.00 -0.04 2.71 1.97 1uhiA1 ASP 24 HB3 -0.30 0.16 0.22 -0.04 2.70 2.74 1uhiA1 VAL 25 H -0.19 0.37 0.04 -0.55 8.24 7.91 1uhiA1 VAL 25 HA -0.13 0.21 0.10 -0.75 4.13 3.55 1uhiA1 VAL 25 HB -0.10 -0.00 0.08 -0.04 2.12 2.05 1uhiA1 VAL 25 HG13 -0.21 0.06 0.04 -0.04 0.97 0.82 1uhiA1 VAL 25 HG23 -0.11 -0.02 -0.02 -0.04 0.95 0.77 1uhiA1 ASN 26 H -0.09 -0.01 -0.26 -0.55 8.53 7.62 1uhiA1 ASN 26 HA -0.02 0.30 0.88 -0.75 4.76 5.16 1uhiA1 ASN 26 HB2 -0.06 -0.08 0.06 -0.04 2.88 2.76 1uhiA1 ASN 26 HB3 -0.03 0.03 0.15 -0.04 2.79 2.90 1uhiA1 ASN 26 HD21 -0.04 -0.00 -0.06 -0.04 7.03 6.89 1uhiA1 ASN 26 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 1uhiA1 HIS 27 H -0.01 0.58 -0.32 -0.55 8.41 8.12 1uhiA1 HIS 27 HA -0.05 0.01 0.36 -0.75 4.63 4.19 1uhiA1 HIS 27 HB2 -0.04 0.09 -0.00 -0.04 3.26 3.27 1uhiA1 HIS 27 HB3 -0.03 0.08 -0.04 -0.04 3.20 3.17 1uhiA1 HIS 27 HD2 -0.03 0.05 0.04 -0.04 6.97 6.98 1uhiA1 HIS 27 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 1uhiA1 ASN 28 H -0.08 0.03 -0.25 -0.55 8.53 7.69 1uhiA1 ASN 28 HA -0.02 0.22 0.74 -0.75 4.76 4.94 1uhiA1 ASN 28 HB2 -0.07 0.09 0.09 -0.04 2.88 2.94 1uhiA1 ASN 28 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.76 1uhiA1 ASN 28 HD21 -0.05 0.00 -0.01 -0.04 7.03 6.93 1uhiA1 ASN 28 HD22 -0.07 0.01 0.02 -0.04 7.74 7.65 1uhiA1 GLY 29 H -0.19 0.07 -0.23 -0.55 8.43 7.53 1uhiA1 GLY 29 HA2 0.07 0.01 0.25 -0.51 4.01 3.84 1uhiA1 GLY 29 HA3 -0.02 0.10 0.44 -0.51 4.01 4.03 1uhiA1 LYS 30 H -0.02 0.13 -0.40 -0.55 8.42 7.57 1uhiA1 LYS 30 HA 0.25 0.26 0.37 -0.75 4.32 4.44 1uhiA1 LYS 30 HB2 0.06 -0.08 -0.31 -0.04 1.87 1.50 1uhiA1 LYS 30 HB3 0.09 0.06 -0.23 -0.04 1.79 1.67 1uhiA1 LYS 30 HG2 0.01 0.02 -0.25 -0.04 1.46 1.19 1uhiA1 LYS 30 HG3 0.00 -0.07 -0.23 -0.04 1.46 1.12 1uhiA1 LYS 30 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 1uhiA1 LYS 30 HD3 0.04 0.03 -0.18 -0.04 1.68 1.53 1uhiA1 LYS 30 HE2 0.01 0.10 -0.05 -0.04 2.99 3.02 1uhiA1 LYS 30 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.85 1uhiA1 ILE 31 H 0.03 0.59 0.25 -0.55 8.25 8.56 1uhiA1 ILE 31 HA -0.12 0.13 0.75 -0.75 4.18 4.19 1uhiA1 ILE 31 HB -0.19 -0.01 0.06 -0.04 1.89 1.71 1uhiA1 ILE 31 HG12 -0.25 0.03 -0.01 -0.04 1.49 1.21 1uhiA1 ILE 31 HG13 -0.03 -0.04 -0.11 -0.04 1.21 0.99 1uhiA1 ILE 31 HG23 -0.43 0.00 -0.28 -0.04 0.93 0.19 1uhiA1 ILE 31 HD13 -0.39 0.02 -0.08 -0.04 0.88 0.39 1uhiA1 SER 32 H -0.08 0.16 0.21 -0.55 8.46 8.20 1uhiA1 SER 32 HA -0.02 0.40 1.12 -0.75 4.49 5.23 1uhiA1 SER 32 HB2 0.01 -0.09 0.17 -0.04 3.95 3.99 1uhiA1 SER 32 HB3 -0.01 0.13 -0.04 -0.04 3.93 3.96 1uhiA1 LEU 33 H -0.05 0.41 0.12 -0.55 8.37 8.30 1uhiA1 LEU 33 HA -0.12 0.12 0.50 -0.75 4.35 4.09 1uhiA1 LEU 33 HB2 -0.19 0.05 -0.32 -0.04 1.64 1.14 1uhiA1 LEU 33 HB3 -0.35 -0.06 -0.35 -0.04 1.64 0.84 1uhiA1 LEU 33 HG -0.41 -0.06 -0.11 -0.04 1.64 1.01 1uhiA1 LEU 33 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 1uhiA1 LEU 33 HD23 -0.68 0.06 -0.12 -0.04 0.89 0.11 1uhiA1 ASP 34 H 0.09 0.09 -0.12 -0.55 8.40 7.91 1uhiA1 ASP 34 HA 0.30 0.11 0.40 -0.75 4.63 4.68 1uhiA1 ASP 34 HB2 0.06 -0.01 0.00 -0.04 2.71 2.72 1uhiA1 ASP 34 HB3 0.09 0.11 -0.01 -0.04 2.70 2.85 1uhiA1 GLU 35 H -0.00 0.05 -0.35 -0.55 8.60 7.76 1uhiA1 GLU 35 HA 0.01 0.10 0.52 -0.75 4.29 4.17 1uhiA1 GLU 35 HB2 -0.09 0.01 0.19 -0.04 2.09 2.16 1uhiA1 GLU 35 HB3 -0.09 0.12 0.04 -0.04 1.99 2.02 1uhiA1 GLU 35 HG2 -0.09 0.08 0.05 -0.04 2.34 2.35 1uhiA1 GLU 35 HG3 -0.05 -0.09 0.02 -0.04 2.34 2.18 1uhiA1 MET 36 H -0.10 0.40 -0.04 -0.55 8.47 8.18 1uhiA1 MET 36 HA -0.14 0.10 0.46 -0.75 4.52 4.19 1uhiA1 MET 36 HB2 -0.23 0.02 0.14 -0.04 2.15 2.04 1uhiA1 MET 36 HB3 -0.49 -0.00 -0.02 -0.04 2.03 1.48 1uhiA1 MET 36 HG2 -0.32 0.12 -0.02 -0.04 2.63 2.37 1uhiA1 MET 36 HG3 -1.05 -0.01 -0.05 -0.04 2.56 1.40 1uhiA1 MET 36 HE3 -0.20 0.01 -0.08 -0.04 2.10 1.79 1uhiA1 VAL 37 H 0.04 0.58 -0.10 -0.55 8.24 8.21 1uhiA1 VAL 37 HA 0.01 0.05 0.47 -0.75 4.13 3.90 1uhiA1 VAL 37 HB 0.06 -0.02 0.07 -0.04 2.12 2.20 1uhiA1 VAL 37 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 1uhiA1 VAL 37 HG23 0.23 0.04 -0.05 -0.04 0.95 1.13 1uhiA1 TYR 38 H 0.17 0.37 -0.29 -0.55 8.29 7.99 1uhiA1 TYR 38 HA 0.03 0.02 0.55 -0.75 4.56 4.39 1uhiA1 TYR 38 HB2 0.01 0.15 0.19 -0.04 3.06 3.37 1uhiA1 TYR 38 HB3 -0.01 0.07 0.16 -0.04 2.98 3.16 1uhiA1 TYR 38 HD2 0.00 0.02 -0.16 -0.04 7.15 6.97 1uhiA1 TYR 38 HE2 0.00 0.01 -0.03 -0.04 6.85 6.80 1uhiA1 LYS 39 H 0.16 0.60 -0.03 -0.55 8.42 8.59 1uhiA1 LYS 39 HA 0.15 0.03 0.41 -0.75 4.32 4.16 1uhiA1 LYS 39 HB2 0.04 0.08 0.20 -0.04 1.87 2.15 1uhiA1 LYS 39 HB3 0.08 0.08 0.17 -0.04 1.79 2.08 1uhiA1 LYS 39 HG2 0.11 -0.04 -0.05 -0.04 1.46 1.44 1uhiA1 LYS 39 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1uhiA1 LYS 39 HD2 -0.08 0.02 0.05 -0.04 1.69 1.63 1uhiA1 LYS 39 HD3 0.09 -0.06 0.01 -0.04 1.68 1.68 1uhiA1 LYS 39 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.97 1uhiA1 LYS 39 HE3 0.19 -0.09 0.00 -0.04 2.99 3.05 1uhiA1 ALA 40 H 0.08 0.38 -0.26 -0.55 8.40 8.05 1uhiA1 ALA 40 HA 0.31 0.03 0.22 -0.75 4.34 4.14 1uhiA1 ALA 40 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1uhiA1 SER 41 H 0.01 0.51 -0.16 -0.55 8.46 8.27 1uhiA1 SER 41 HA 0.12 0.00 0.42 -0.75 4.49 4.28 1uhiA1 SER 41 HB2 -0.14 0.12 0.16 -0.04 3.95 4.05 1uhiA1 SER 41 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 1uhiA1 ASP 42 H -0.11 0.87 -0.03 -0.55 8.40 8.59 1uhiA1 ASP 42 HA -0.06 -0.03 0.54 -0.75 4.63 4.33 1uhiA1 ASP 42 HB2 -0.07 0.14 0.10 -0.04 2.71 2.84 1uhiA1 ASP 42 HB3 0.07 0.09 0.04 -0.04 2.70 2.86 1uhiA1 ILE 43 H 0.10 0.63 -0.19 -0.55 8.25 8.23 1uhiA1 ILE 43 HA 0.07 0.05 0.38 -0.75 4.18 3.93 1uhiA1 ILE 43 HB 0.22 0.16 0.15 -0.04 1.89 2.38 1uhiA1 ILE 43 HG12 0.07 0.02 -0.20 -0.04 1.49 1.34 1uhiA1 ILE 43 HG13 0.11 0.04 0.03 -0.04 1.21 1.35 1uhiA1 ILE 43 HG23 0.19 -0.03 -0.19 -0.04 0.93 0.85 1uhiA1 ILE 43 HD13 0.20 -0.02 -0.07 -0.04 0.88 0.95 1uhiA1 VAL 44 H 0.13 0.46 -0.15 -0.55 8.24 8.12 1uhiA1 VAL 44 HA 0.05 0.05 0.03 -0.75 4.13 3.50 1uhiA1 VAL 44 HB -0.02 -0.06 0.03 -0.04 2.12 2.03 1uhiA1 VAL 44 HG13 -0.27 0.02 -0.02 -0.04 0.97 0.66 1uhiA1 VAL 44 HG23 0.19 0.04 0.04 -0.04 0.95 1.18 1uhiA1 ILE 45 H 0.05 0.53 -0.15 -0.55 8.25 8.13 1uhiA1 ILE 45 HA 0.03 0.09 0.27 -0.75 4.18 3.81 1uhiA1 ILE 45 HB -0.00 0.13 0.13 -0.04 1.89 2.11 1uhiA1 ILE 45 HG12 0.03 0.01 -0.07 -0.04 1.49 1.41 1uhiA1 ILE 45 HG13 0.04 -0.03 0.04 -0.04 1.21 1.22 1uhiA1 ILE 45 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.77 1uhiA1 ILE 45 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1uhiA1 ASN 46 H 0.03 0.53 -0.04 -0.55 8.53 8.51 1uhiA1 ASN 46 HA 0.02 0.16 0.71 -0.75 4.76 4.90 1uhiA1 ASN 46 HB2 0.02 0.24 0.16 -0.04 2.88 3.26 1uhiA1 ASN 46 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 1uhiA1 ASN 46 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1uhiA1 ASN 46 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 1uhiA1 ASN 47 H 0.04 0.31 -0.04 -0.55 8.53 8.29 1uhiA1 ASN 47 HA 0.02 0.17 0.96 -0.75 4.76 5.16 1uhiA1 ASN 47 HB2 0.04 0.16 0.12 -0.04 2.88 3.16 1uhiA1 ASN 47 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1uhiA1 ASN 47 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1uhiA1 ASN 47 HD22 0.02 0.18 -0.25 -0.04 7.74 7.65 1uhiA1 LEU 48 H 0.04 0.20 -0.00 -0.55 8.37 8.06 1uhiA1 LEU 48 HA 0.03 0.21 0.89 -0.75 4.35 4.73 1uhiA1 LEU 48 HB2 0.04 -0.00 0.07 -0.04 1.64 1.71 1uhiA1 LEU 48 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1uhiA1 LEU 48 HG 0.09 0.07 -0.22 -0.04 1.64 1.54 1uhiA1 LEU 48 HD13 0.19 -0.04 -0.09 -0.04 0.93 0.96 1uhiA1 LEU 48 HD23 0.06 0.06 -0.26 -0.04 0.89 0.71 1uhiA1 GLY 49 H 0.02 0.12 -0.15 -0.55 8.43 7.87 1uhiA1 GLY 49 HA2 0.02 0.04 0.26 -0.51 4.01 3.81 1uhiA1 GLY 49 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 1uhiA1 ALA 50 H 0.02 0.48 -0.10 -0.55 8.40 8.26 1uhiA1 ALA 50 HA 0.02 0.02 0.30 -0.75 4.34 3.94 1uhiA1 ALA 50 HB3 0.03 -0.05 -0.13 -0.04 1.41 1.22 1uhiA1 THR 51 H 0.03 0.09 0.21 -0.55 8.28 8.06 1uhiA1 THR 51 HA 0.02 0.23 0.56 -0.75 4.39 4.45 1uhiA1 THR 51 HB 0.02 0.04 0.18 -0.04 4.32 4.52 1uhiA1 THR 51 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 1uhiA1 PRO 52 HA 0.02 0.11 0.37 -0.51 4.44 4.43 1uhiA1 PRO 52 HB2 0.02 0.00 0.08 -0.04 2.28 2.34 1uhiA1 PRO 52 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1uhiA1 PRO 52 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1uhiA1 PRO 52 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1uhiA1 PRO 52 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 1uhiA1 PRO 52 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 1uhiA1 GLU 53 H 0.03 0.15 -0.15 -0.55 8.60 8.08 1uhiA1 GLU 53 HA 0.03 0.08 0.33 -0.75 4.29 3.98 1uhiA1 GLU 53 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1uhiA1 GLU 53 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 1uhiA1 GLU 53 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1uhiA1 GLU 53 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1uhiA1 GLN 54 H 0.04 0.06 -0.26 -0.55 8.47 7.76 1uhiA1 GLN 54 HA 0.06 0.06 0.48 -0.75 4.36 4.20 1uhiA1 GLN 54 HB2 0.04 0.03 0.13 -0.04 2.15 2.31 1uhiA1 GLN 54 HB3 0.05 0.06 -0.04 -0.04 2.02 2.05 1uhiA1 GLN 54 HG2 0.05 0.04 -0.01 -0.04 2.40 2.43 1uhiA1 GLN 54 HG3 0.04 -0.09 0.03 -0.04 2.39 2.33 1uhiA1 GLN 54 HE21 0.03 0.16 0.01 -0.04 6.97 7.13 1uhiA1 GLN 54 HE22 0.03 -0.06 -0.06 -0.04 7.69 7.57 1uhiA1 ALA 55 H 0.05 0.73 -0.19 -0.55 8.40 8.44 1uhiA1 ALA 55 HA 0.13 0.01 0.36 -0.75 4.34 4.09 1uhiA1 ALA 55 HB3 0.06 0.04 -0.00 -0.04 1.41 1.46 1uhiA1 LYS 56 H 0.05 0.49 -0.18 -0.55 8.42 8.23 1uhiA1 LYS 56 HA 0.04 0.01 0.40 -0.75 4.32 4.01 1uhiA1 LYS 56 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 1uhiA1 LYS 56 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 1uhiA1 LYS 56 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1uhiA1 LYS 56 HG3 0.03 0.12 0.09 -0.04 1.46 1.65 1uhiA1 LYS 56 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1uhiA1 LYS 56 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1uhiA1 LYS 56 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1uhiA1 LYS 56 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1uhiA1 ARG 57 H 0.07 0.53 -0.14 -0.55 8.46 8.36 1uhiA1 ARG 57 HA 0.06 0.01 0.51 -0.75 4.34 4.17 1uhiA1 ARG 57 HB2 0.06 0.02 0.13 -0.04 1.90 2.07 1uhiA1 ARG 57 HB3 0.10 0.15 0.20 -0.04 1.80 2.20 1uhiA1 ARG 57 HG2 0.11 -0.03 -0.39 -0.04 1.67 1.32 1uhiA1 ARG 57 HG3 0.07 -0.03 -0.01 -0.04 1.67 1.66 1uhiA1 ARG 57 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 1uhiA1 ARG 57 HD3 0.10 0.04 0.00 -0.04 3.22 3.32 1uhiA1 HIS 58 H 0.20 0.65 -0.05 -0.55 8.41 8.66 1uhiA1 HIS 58 HA 0.11 -0.04 0.59 -0.75 4.63 4.54 1uhiA1 HIS 58 HB2 0.13 0.06 0.01 -0.04 3.26 3.42 1uhiA1 HIS 58 HB3 0.09 0.12 0.11 -0.04 3.20 3.48 1uhiA1 HIS 58 HD2 0.46 -0.02 -0.02 -0.04 6.97 7.34 1uhiA1 HIS 58 HE1 0.32 0.03 -0.01 -0.04 7.75 8.05 1uhiA1 LYS 59 H 0.05 0.51 -0.22 -0.55 8.42 8.21 1uhiA1 LYS 59 HA -0.12 -0.03 0.29 -0.75 4.32 3.72 1uhiA1 LYS 59 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1uhiA1 LYS 59 HB3 0.02 0.13 0.23 -0.04 1.79 2.12 1uhiA1 LYS 59 HG2 0.03 -0.04 -0.22 -0.04 1.46 1.18 1uhiA1 LYS 59 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1uhiA1 LYS 59 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1uhiA1 LYS 59 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1uhiA1 LYS 59 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1uhiA1 LYS 59 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1uhiA1 ASP 60 H 0.01 0.65 -0.09 -0.55 8.40 8.42 1uhiA1 ASP 60 HA 0.01 -0.03 0.36 -0.75 4.63 4.22 1uhiA1 ASP 60 HB2 0.02 0.18 0.18 -0.04 2.71 3.06 1uhiA1 ASP 60 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.62 1uhiA1 ALA 61 H -0.04 0.42 -0.34 -0.55 8.40 7.89 1uhiA1 ALA 61 HA -0.01 0.03 0.46 -0.75 4.34 4.06 1uhiA1 ALA 61 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 1uhiA1 VAL 62 H -0.38 0.60 -0.05 -0.55 8.24 7.86 1uhiA1 VAL 62 HA -0.81 0.00 0.41 -0.75 4.13 2.97 1uhiA1 VAL 62 HB -0.36 0.08 0.12 -0.04 2.12 1.93 1uhiA1 VAL 62 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.63 1uhiA1 VAL 62 HG23 -1.37 0.03 0.02 -0.04 0.95 -0.41 1uhiA1 GLU 63 H -0.10 0.67 -0.02 -0.55 8.60 8.61 1uhiA1 GLU 63 HA -0.03 -0.05 0.49 -0.75 4.29 3.95 1uhiA1 GLU 63 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1uhiA1 GLU 63 HB3 0.00 0.17 0.15 -0.04 1.99 2.27 1uhiA1 GLU 63 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.10 1uhiA1 GLU 63 HG3 -0.08 -0.10 0.01 -0.04 2.34 2.14 1uhiA1 ALA 64 H -0.04 0.52 -0.30 -0.55 8.40 8.03 1uhiA1 ALA 64 HA -0.04 0.03 0.29 -0.75 4.34 3.86 1uhiA1 ALA 64 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1uhiA1 PHE 65 H -0.00 0.44 -0.20 -0.55 8.34 8.03 1uhiA1 PHE 65 HA -0.18 -0.02 0.49 -0.75 4.62 4.15 1uhiA1 PHE 65 HB2 -0.19 0.07 0.07 -0.04 3.15 3.06 1uhiA1 PHE 65 HB3 -0.54 0.11 0.21 -0.04 3.06 2.81 1uhiA1 PHE 65 HD2 -0.82 -0.05 -0.15 -0.04 7.28 6.23 1uhiA1 PHE 65 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1uhiA1 PHE 65 HZ 0.38 0.03 -0.08 -0.04 7.32 7.60 1uhiA1 PHE 66 H 0.02 0.57 0.01 -0.55 8.34 8.39 1uhiA1 PHE 66 HA -0.28 0.06 0.36 -0.75 4.62 4.01 1uhiA1 PHE 66 HB2 -0.06 0.09 0.08 -0.04 3.15 3.21 1uhiA1 PHE 66 HB3 -0.02 -0.07 -0.01 -0.04 3.06 2.91 1uhiA1 PHE 66 HD2 0.09 0.06 -0.03 -0.04 7.28 7.36 1uhiA1 PHE 66 HE2 0.30 0.02 -0.06 -0.04 7.38 7.60 1uhiA1 PHE 66 HZ 0.45 0.03 -0.06 -0.04 7.32 7.70 1uhiA1 GLY 67 H -0.05 0.51 -0.28 -0.55 8.43 8.05 1uhiA1 GLY 67 HA2 -0.10 0.24 0.45 -0.51 4.01 4.08 1uhiA1 GLY 67 HA3 -0.10 0.08 0.29 -0.51 4.01 3.77 1uhiA1 GLY 68 H -0.23 0.39 -0.43 -0.55 8.43 7.61 1uhiA1 GLY 68 HA2 -0.19 0.03 0.49 -0.51 4.01 3.82 1uhiA1 GLY 68 HA3 -0.29 0.02 0.35 -0.51 4.01 3.58 1uhiA1 ALA 69 H -0.42 0.28 -0.34 -0.55 8.40 7.38 1uhiA1 ALA 69 HA -0.48 0.27 0.61 -0.75 4.34 4.00 1uhiA1 ALA 69 HB3 -0.73 -0.01 0.04 -0.04 1.41 0.67 1uhiA1 GLY 70 H -0.18 0.46 -0.57 -0.55 8.43 7.59 1uhiA1 GLY 70 HA2 -0.10 0.03 0.28 -0.51 4.01 3.71 1uhiA1 GLY 70 HA3 -0.10 0.04 0.46 -0.51 4.01 3.89 1uhiA1 MET 71 H -0.07 0.38 -0.22 -0.55 8.47 8.01 1uhiA1 MET 71 HA -0.01 0.08 0.52 -0.75 4.52 4.35 1uhiA1 MET 71 HB2 0.02 -0.00 -0.19 -0.04 2.15 1.94 1uhiA1 MET 71 HB3 -0.02 -0.18 -0.09 -0.04 2.03 1.70 1uhiA1 MET 71 HG2 0.12 0.00 -0.10 -0.04 2.63 2.61 1uhiA1 MET 71 HG3 0.09 0.14 -0.15 -0.04 2.56 2.61 1uhiA1 MET 71 HE3 -0.03 -0.00 -0.39 -0.04 2.10 1.63 1uhiA1 LYS 72 H -0.05 0.19 0.21 -0.55 8.42 8.21 1uhiA1 LYS 72 HA -0.17 0.14 0.82 -0.75 4.32 4.35 1uhiA1 LYS 72 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 1uhiA1 LYS 72 HB3 -0.02 0.06 0.03 -0.04 1.79 1.81 1uhiA1 LYS 72 HG2 -0.06 0.09 -0.25 -0.04 1.46 1.19 1uhiA1 LYS 72 HG3 -0.05 0.18 -0.34 -0.04 1.46 1.21 1uhiA1 LYS 72 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1uhiA1 LYS 72 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1uhiA1 LYS 72 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1uhiA1 LYS 72 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1uhiA1 TYR 73 H -0.28 0.21 0.13 -0.55 8.29 7.80 1uhiA1 TYR 73 HA -0.00 -0.16 0.63 -0.75 4.56 4.27 1uhiA1 TYR 73 HB2 -0.00 0.07 0.10 -0.04 3.06 3.19 1uhiA1 TYR 73 HB3 0.00 0.04 0.03 -0.04 2.98 3.01 1uhiA1 TYR 73 HD2 0.00 -0.05 -0.01 -0.04 7.15 7.06 1uhiA1 TYR 73 HE2 0.00 0.05 -0.09 -0.04 6.85 6.76 1uhiA1 GLY 74 H 0.12 0.02 0.20 -0.55 8.43 8.22 1uhiA1 GLY 74 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 1uhiA1 GLY 74 HA3 0.05 0.13 0.43 -0.51 4.01 4.12 1uhiA1 VAL 75 H 0.03 0.32 -0.33 -0.55 8.24 7.71 1uhiA1 VAL 75 HA 0.01 0.21 0.97 -0.75 4.13 4.56 1uhiA1 VAL 75 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 1uhiA1 VAL 75 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 1uhiA1 VAL 75 HG23 0.01 0.05 -0.17 -0.04 0.95 0.79 1uhiA1 GLU 76 H 0.02 0.24 0.09 -0.55 8.60 8.39 1uhiA1 GLU 76 HA 0.01 0.08 0.59 -0.75 4.29 4.22 1uhiA1 GLU 76 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1uhiA1 GLU 76 HB3 0.02 0.02 -0.12 -0.04 1.99 1.87 1uhiA1 GLU 76 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 1uhiA1 GLU 76 HG3 0.01 0.06 -0.06 -0.04 2.34 2.30 1uhiA1 THR 77 H 0.05 0.75 0.29 -0.55 8.28 8.82 1uhiA1 THR 77 HA 0.07 0.09 0.83 -0.75 4.39 4.63 1uhiA1 THR 77 HB 0.17 0.02 0.22 -0.04 4.32 4.69 1uhiA1 THR 77 HG23 0.21 0.05 -0.17 -0.04 1.22 1.27 1uhiA1 ASP 78 H 0.08 0.11 0.17 -0.55 8.40 8.21 1uhiA1 ASP 78 HA 0.24 0.34 0.85 -0.75 4.63 5.31 1uhiA1 ASP 78 HB2 0.09 0.02 0.27 -0.04 2.71 3.05 1uhiA1 ASP 78 HB3 0.08 0.07 0.10 -0.04 2.70 2.90 1uhiA1 TRP 79 H 0.08 0.28 0.21 -0.55 7.97 7.99 1uhiA1 TRP 79 HA -0.78 0.08 0.39 -0.75 4.62 3.55 1uhiA1 TRP 79 HB2 -1.13 0.04 0.10 -0.04 3.23 2.19 1uhiA1 TRP 79 HB3 -0.33 0.04 0.18 -0.04 3.23 3.08 1uhiA1 TRP 79 HD1 -0.12 0.02 -0.03 -0.04 7.22 7.04 1uhiA1 TRP 79 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.07 1uhiA1 TRP 79 HE3 -0.76 0.00 0.02 -0.04 7.59 6.81 1uhiA1 TRP 79 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 1uhiA1 TRP 79 HZ3 0.15 0.09 -0.31 -0.04 7.13 7.02 1uhiA1 TRP 79 HH2 -0.06 0.13 -0.01 -0.04 7.19 7.20 1uhiA1 PRO 80 HA -0.58 0.08 0.41 -0.51 4.44 3.84 1uhiA1 PRO 80 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 1uhiA1 PRO 80 HB3 -0.11 0.07 0.10 -0.04 2.02 2.03 1uhiA1 PRO 80 HG2 0.02 0.09 0.08 -0.04 2.03 2.17 1uhiA1 PRO 80 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 1uhiA1 PRO 80 HD2 -0.00 0.06 0.07 -0.04 3.68 3.77 1uhiA1 PRO 80 HD3 0.15 0.11 0.20 -0.04 3.65 4.06 1uhiA1 ALA 81 H -0.10 0.08 -0.35 -0.55 8.40 7.49 1uhiA1 ALA 81 HA -0.10 0.06 0.46 -0.75 4.34 4.01 1uhiA1 ALA 81 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1uhiA1 TYR 82 H -0.03 0.48 -0.19 -0.55 8.29 7.99 1uhiA1 TYR 82 HA 0.04 0.07 0.43 -0.75 4.56 4.34 1uhiA1 TYR 82 HB2 0.22 0.07 0.01 -0.04 3.06 3.32 1uhiA1 TYR 82 HB3 -0.19 0.04 0.19 -0.04 2.98 2.98 1uhiA1 TYR 82 HD2 0.25 -0.00 -0.11 -0.04 7.15 7.25 1uhiA1 TYR 82 HE2 0.32 0.01 -0.05 -0.04 6.85 7.10 1uhiA1 ILE 83 H -0.74 0.56 -0.00 -0.55 8.25 7.52 1uhiA1 ILE 83 HA -0.34 0.04 0.37 -0.75 4.18 3.49 1uhiA1 ILE 83 HB -1.76 0.00 0.08 -0.04 1.89 0.18 1uhiA1 ILE 83 HG12 -0.07 0.00 0.03 -0.04 1.49 1.41 1uhiA1 ILE 83 HG13 -0.06 -0.01 -0.02 -0.04 1.21 1.08 1uhiA1 ILE 83 HG23 -0.62 0.03 0.04 -0.04 0.93 0.33 1uhiA1 ILE 83 HD13 -0.30 -0.01 0.05 -0.04 0.88 0.58 1uhiA1 GLU 84 H -0.28 0.43 -0.20 -0.55 8.60 8.00 1uhiA1 GLU 84 HA -0.14 0.00 0.47 -0.75 4.29 3.87 1uhiA1 GLU 84 HB2 -0.14 0.08 0.16 -0.04 2.09 2.14 1uhiA1 GLU 84 HB3 -0.13 0.09 0.15 -0.04 1.99 2.05 1uhiA1 GLU 84 HG2 -0.10 -0.04 -0.00 -0.04 2.34 2.16 1uhiA1 GLU 84 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 1uhiA1 GLY 85 H -0.15 0.63 -0.03 -0.55 8.43 8.33 1uhiA1 GLY 85 HA2 -0.17 -0.04 0.46 -0.51 4.01 3.74 1uhiA1 GLY 85 HA3 -0.20 0.42 0.36 -0.51 4.01 4.09 1uhiA1 TRP 86 H -0.12 0.48 -0.16 -0.55 7.97 7.63 1uhiA1 TRP 86 HA -0.29 -0.02 0.53 -0.75 4.62 4.09 1uhiA1 TRP 86 HB2 -0.49 0.09 0.18 -0.04 3.23 2.96 1uhiA1 TRP 86 HB3 -0.37 -0.01 -0.01 -0.04 3.23 2.80 1uhiA1 TRP 86 HD1 -1.43 0.11 -0.01 -0.04 7.22 5.84 1uhiA1 TRP 86 HE1 0.00 -0.03 -0.04 -0.04 10.20 10.09 1uhiA1 TRP 86 HE3 0.06 -0.00 0.03 -0.04 7.59 7.63 1uhiA1 TRP 86 HZ2 0.09 -0.02 -0.06 -0.04 7.44 7.40 1uhiA1 TRP 86 HZ3 0.77 0.01 -0.11 -0.04 7.13 7.76 1uhiA1 TRP 86 HH2 0.28 -0.05 -0.07 -0.04 7.19 7.32 1uhiA1 LYS 87 H -0.08 0.52 -0.14 -0.55 8.42 8.17 1uhiA1 LYS 87 HA -0.74 -0.01 0.53 -0.75 4.32 3.35 1uhiA1 LYS 87 HB2 -0.25 0.20 0.21 -0.04 1.87 1.99 1uhiA1 LYS 87 HB3 -0.58 -0.08 0.07 -0.04 1.79 1.16 1uhiA1 LYS 87 HG2 -1.17 -0.10 0.07 -0.04 1.46 0.22 1uhiA1 LYS 87 HG3 -0.07 0.19 0.10 -0.04 1.46 1.64 1uhiA1 LYS 87 HD2 -0.14 0.00 0.04 -0.04 1.69 1.55 1uhiA1 LYS 87 HD3 -0.10 -0.08 0.00 -0.04 1.68 1.46 1uhiA1 LYS 87 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.97 1uhiA1 LYS 87 HE3 -0.07 0.11 -0.29 -0.04 2.99 2.70 1uhiA1 LYS 88 H -0.18 0.39 -0.17 -0.55 8.42 7.91 1uhiA1 LYS 88 HA -0.10 -0.02 0.43 -0.75 4.32 3.88 1uhiA1 LYS 88 HB2 -0.18 0.20 0.20 -0.04 1.87 2.05 1uhiA1 LYS 88 HB3 -0.12 -0.06 0.11 -0.04 1.79 1.68 1uhiA1 LYS 88 HG2 -0.13 0.03 0.13 -0.04 1.46 1.46 1uhiA1 LYS 88 HG3 -0.13 0.02 0.07 -0.04 1.46 1.38 1uhiA1 LYS 88 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 1uhiA1 LYS 88 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 1uhiA1 LYS 88 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1uhiA1 LYS 88 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.87 1uhiA1 LEU 89 H -0.32 0.66 0.06 -0.55 8.37 8.22 1uhiA1 LEU 89 HA -0.32 0.01 0.42 -0.75 4.35 3.70 1uhiA1 LEU 89 HB2 -0.70 0.10 -0.21 -0.04 1.64 0.78 1uhiA1 LEU 89 HB3 -0.85 0.06 0.14 -0.04 1.64 0.95 1uhiA1 LEU 89 HG -0.61 -0.07 -0.31 -0.04 1.64 0.61 1uhiA1 LEU 89 HD13 -0.47 -0.04 0.01 -0.04 0.93 0.39 1uhiA1 LEU 89 HD23 -1.79 -0.01 -0.07 -0.04 0.89 -1.02 1uhiA1 ALA 90 H -0.11 0.77 -0.07 -0.55 8.40 8.44 1uhiA1 ALA 90 HA -0.63 -0.07 0.43 -0.75 4.34 3.31 1uhiA1 ALA 90 HB3 0.43 0.04 0.15 -0.04 1.41 1.99 1uhiA1 THR 91 H 0.01 0.59 -0.17 -0.55 8.28 8.15 1uhiA1 THR 91 HA 0.05 -0.02 0.41 -0.75 4.39 4.07 1uhiA1 THR 91 HB -0.01 0.16 0.24 -0.04 4.32 4.67 1uhiA1 THR 91 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 1uhiA1 ASP 92 H -0.11 0.58 -0.11 -0.55 8.40 8.22 1uhiA1 ASP 92 HA -0.05 0.00 0.30 -0.75 4.63 4.14 1uhiA1 ASP 92 HB2 -0.13 0.31 0.21 -0.04 2.71 3.06 1uhiA1 ASP 92 HB3 -0.12 -0.03 0.04 -0.04 2.70 2.55 1uhiA1 GLU 93 H -0.20 0.57 -0.13 -0.55 8.60 8.29 1uhiA1 GLU 93 HA -0.02 -0.04 0.52 -0.75 4.29 3.99 1uhiA1 GLU 93 HB2 -0.66 0.17 0.17 -0.04 2.09 1.73 1uhiA1 GLU 93 HB3 -0.04 -0.12 0.03 -0.04 1.99 1.82 1uhiA1 GLU 93 HG2 -0.22 0.17 0.11 -0.04 2.34 2.36 1uhiA1 GLU 93 HG3 -0.38 0.01 -0.02 -0.04 2.34 1.90 1uhiA1 LEU 94 H -0.08 0.68 -0.07 -0.55 8.37 8.36 1uhiA1 LEU 94 HA 0.13 -0.05 0.44 -0.75 4.35 4.11 1uhiA1 LEU 94 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 1uhiA1 LEU 94 HB3 0.05 0.04 0.03 -0.04 1.64 1.71 1uhiA1 LEU 94 HG 0.03 0.18 0.01 -0.04 1.64 1.81 1uhiA1 LEU 94 HD13 -0.02 0.04 -0.34 -0.04 0.93 0.57 1uhiA1 LEU 94 HD23 0.13 -0.04 -0.13 -0.04 0.89 0.80 1uhiA1 GLU 95 H 0.01 0.46 -0.25 -0.55 8.60 8.27 1uhiA1 GLU 95 HA 0.03 0.04 0.47 -0.75 4.29 4.08 1uhiA1 GLU 95 HB2 -0.01 0.13 0.19 -0.04 2.09 2.36 1uhiA1 GLU 95 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1uhiA1 GLU 95 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1uhiA1 GLU 95 HG3 -0.00 0.15 0.06 -0.04 2.34 2.51 1uhiA1 LYS 96 H 0.03 0.43 -0.09 -0.55 8.42 8.24 1uhiA1 LYS 96 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1uhiA1 LYS 96 HB2 0.07 0.03 0.17 -0.04 1.87 2.11 1uhiA1 LYS 96 HB3 0.06 0.10 -0.21 -0.04 1.79 1.69 1uhiA1 LYS 96 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1uhiA1 LYS 96 HG3 0.01 0.12 0.10 -0.04 1.46 1.65 1uhiA1 LYS 96 HD2 0.02 -0.14 0.03 -0.04 1.69 1.57 1uhiA1 LYS 96 HD3 0.04 0.21 0.00 -0.04 1.68 1.89 1uhiA1 LYS 96 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1uhiA1 LYS 96 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 1uhiA1 TYR 97 H 0.20 0.57 -0.05 -0.55 8.29 8.46 1uhiA1 TYR 97 HA 0.05 0.01 0.35 -0.75 4.56 4.21 1uhiA1 TYR 97 HB2 0.10 -0.06 0.11 -0.04 3.06 3.17 1uhiA1 TYR 97 HB3 0.06 0.12 0.17 -0.04 2.98 3.29 1uhiA1 TYR 97 HD2 0.06 0.03 -0.03 -0.04 7.15 7.16 1uhiA1 TYR 97 HE2 0.04 0.10 -0.02 -0.04 6.85 6.93 1uhiA1 ALA 98 H 0.12 0.49 -0.25 -0.55 8.40 8.21 1uhiA1 ALA 98 HA -0.11 0.02 0.43 -0.75 4.34 3.92 1uhiA1 ALA 98 HB3 0.03 0.01 0.15 -0.04 1.41 1.57 1uhiA1 LYS 99 H -0.02 0.32 -0.43 -0.55 8.42 7.73 1uhiA1 LYS 99 HA -0.05 0.20 0.94 -0.75 4.32 4.65 1uhiA1 LYS 99 HB2 -0.01 0.09 0.16 -0.04 1.87 2.06 1uhiA1 LYS 99 HB3 -0.02 -0.08 0.17 -0.04 1.79 1.81 1uhiA1 LYS 99 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.37 1uhiA1 LYS 99 HG3 -0.02 0.01 -0.23 -0.04 1.46 1.18 1uhiA1 LYS 99 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.56 1uhiA1 LYS 99 HD3 -0.00 0.24 0.01 -0.04 1.68 1.89 1uhiA1 LYS 99 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1uhiA1 LYS 99 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1uhiA1 ASN 100 H -0.14 0.47 -0.23 -0.55 8.53 8.09 1uhiA1 ASN 100 HA -0.11 -0.02 0.32 -0.75 4.76 4.19 1uhiA1 ASN 100 HB2 -0.05 0.10 0.13 -0.04 2.88 3.03 1uhiA1 ASN 100 HB3 -0.06 -0.12 0.18 -0.04 2.79 2.74 1uhiA1 ASN 100 HD21 -0.07 0.10 -0.04 -0.04 7.03 6.97 1uhiA1 ASN 100 HD22 -0.05 -0.06 -0.09 -0.04 7.74 7.50 1uhiA1 GLU 101 H -0.01 0.52 -0.17 -0.55 8.60 8.39 1uhiA1 GLU 101 HA 0.01 0.15 0.77 -0.75 4.29 4.47 1uhiA1 GLU 101 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 1uhiA1 GLU 101 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 1uhiA1 GLU 101 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1uhiA1 GLU 101 HG3 -0.01 0.23 -0.33 -0.04 2.34 2.20 1uhiA1 PRO 102 HA 0.07 -0.03 0.24 -0.51 4.44 4.21 1uhiA1 PRO 102 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 1uhiA1 PRO 102 HB3 0.04 -0.02 0.03 -0.04 2.02 2.04 1uhiA1 PRO 102 HG2 0.02 0.03 0.05 -0.04 2.03 2.10 1uhiA1 PRO 102 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1uhiA1 PRO 102 HD2 0.03 0.09 0.13 -0.04 3.68 3.88 1uhiA1 PRO 102 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1uhiA1 THR 103 H 0.11 0.02 0.18 -0.55 8.28 8.04 1uhiA1 THR 103 HA 0.11 0.25 0.70 -0.75 4.39 4.70 1uhiA1 THR 103 HB 0.23 -0.08 0.18 -0.04 4.32 4.61 1uhiA1 THR 103 HG23 0.21 0.09 0.05 -0.04 1.22 1.52 1uhiA1 LEU 104 H 0.12 0.26 0.15 -0.55 8.37 8.36 1uhiA1 LEU 104 HA 0.14 0.11 0.57 -0.75 4.35 4.42 1uhiA1 LEU 104 HB2 0.21 -0.01 0.08 -0.04 1.64 1.88 1uhiA1 LEU 104 HB3 0.21 0.03 -0.02 -0.04 1.64 1.82 1uhiA1 LEU 104 HG 0.03 -0.00 0.07 -0.04 1.64 1.70 1uhiA1 LEU 104 HD13 -0.08 0.05 -0.02 -0.04 0.93 0.83 1uhiA1 LEU 104 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 1uhiA1 ILE 105 H 0.36 0.13 -0.13 -0.55 8.25 8.06 1uhiA1 ILE 105 HA 0.32 0.13 0.53 -0.75 4.18 4.41 1uhiA1 ILE 105 HB 0.60 0.06 0.03 -0.04 1.89 2.54 1uhiA1 ILE 105 HG12 0.37 0.05 -0.08 -0.04 1.49 1.79 1uhiA1 ILE 105 HG13 0.10 -0.04 -0.12 -0.04 1.21 1.11 1uhiA1 ILE 105 HG23 0.33 0.01 -0.06 -0.04 0.93 1.17 1uhiA1 ILE 105 HD13 0.08 0.01 -0.02 -0.04 0.88 0.92 1uhiA1 ARG 106 H 0.17 0.08 -0.24 -0.55 8.46 7.92 1uhiA1 ARG 106 HA -0.01 0.05 0.51 -0.75 4.34 4.13 1uhiA1 ARG 106 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 1uhiA1 ARG 106 HB3 0.09 0.04 0.14 -0.04 1.80 2.03 1uhiA1 ARG 106 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 1uhiA1 ARG 106 HG3 0.03 0.05 -0.23 -0.04 1.67 1.47 1uhiA1 ARG 106 HD2 -0.07 -0.09 0.06 -0.04 3.22 3.07 1uhiA1 ARG 106 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.11 1uhiA1 ILE 107 H 0.13 0.41 -0.27 -0.55 8.25 7.97 1uhiA1 ILE 107 HA 0.08 0.03 0.34 -0.75 4.18 3.88 1uhiA1 ILE 107 HB 0.12 0.08 0.12 -0.04 1.89 2.18 1uhiA1 ILE 107 HG12 0.06 -0.02 -0.04 -0.04 1.49 1.46 1uhiA1 ILE 107 HG13 0.08 -0.03 -0.05 -0.04 1.21 1.16 1uhiA1 ILE 107 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 1uhiA1 ILE 107 HD13 0.06 0.00 -0.17 -0.04 0.88 0.74 1uhiA1 TRP 108 H 0.29 0.54 -0.15 -0.55 7.97 8.10 1uhiA1 TRP 108 HA 0.04 0.02 0.50 -0.75 4.62 4.43 1uhiA1 TRP 108 HB2 -0.08 0.09 0.04 -0.04 3.23 3.24 1uhiA1 TRP 108 HB3 -0.08 0.08 0.12 -0.04 3.23 3.31 1uhiA1 TRP 108 HD1 0.21 -0.08 0.04 -0.04 7.22 7.35 1uhiA1 TRP 108 HE1 0.57 0.02 -0.05 -0.04 10.20 10.70 1uhiA1 TRP 108 HE3 -1.15 -0.02 -0.06 -0.04 7.59 6.33 1uhiA1 TRP 108 HZ2 0.27 0.03 -0.05 -0.04 7.44 7.65 1uhiA1 TRP 108 HZ3 -0.99 0.01 -0.06 -0.04 7.13 6.04 1uhiA1 TRP 108 HH2 0.17 0.03 -0.06 -0.04 7.19 7.30 1uhiA1 GLY 109 H 0.05 0.58 -0.17 -0.55 8.43 8.34 1uhiA1 GLY 109 HA2 -0.20 -0.01 0.31 -0.51 4.01 3.60 1uhiA1 GLY 109 HA3 -0.25 0.06 0.29 -0.51 4.01 3.60 1uhiA1 ASP 110 H 0.01 0.66 -0.19 -0.55 8.40 8.33 1uhiA1 ASP 110 HA -0.03 -0.03 0.46 -0.75 4.63 4.27 1uhiA1 ASP 110 HB2 0.05 0.12 0.09 -0.04 2.71 2.93 1uhiA1 ASP 110 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.66 1uhiA1 ALA 111 H 0.17 0.46 -0.23 -0.55 8.40 8.26 1uhiA1 ALA 111 HA 0.14 0.01 0.33 -0.75 4.34 4.07 1uhiA1 ALA 111 HB3 0.28 0.02 0.04 -0.04 1.41 1.71 1uhiA1 LEU 112 H 0.21 0.42 -0.26 -0.55 8.37 8.19 1uhiA1 LEU 112 HA -0.01 0.07 0.26 -0.75 4.35 3.91 1uhiA1 LEU 112 HB2 0.23 0.01 0.01 -0.04 1.64 1.85 1uhiA1 LEU 112 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 1uhiA1 LEU 112 HG -0.16 -0.05 -0.22 -0.04 1.64 1.17 1uhiA1 LEU 112 HD13 -0.22 0.00 -0.01 -0.04 0.93 0.66 1uhiA1 LEU 112 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.10 1uhiA1 PHE 113 H 0.28 0.69 -0.05 -0.55 8.34 8.70 1uhiA1 PHE 113 HA -0.04 -0.03 0.31 -0.75 4.62 4.10 1uhiA1 PHE 113 HB2 -0.03 0.23 0.12 -0.04 3.15 3.43 1uhiA1 PHE 113 HB3 -0.02 -0.17 -0.09 -0.04 3.06 2.73 1uhiA1 PHE 113 HD2 -0.08 -0.08 -0.23 -0.04 7.28 6.85 1uhiA1 PHE 113 HE2 -0.14 0.10 -0.12 -0.04 7.38 7.18 1uhiA1 PHE 113 HZ -0.26 0.02 -0.14 -0.04 7.32 6.91 1uhiA1 ASP 114 H 0.14 0.51 -0.28 -0.55 8.40 8.22 1uhiA1 ASP 114 HA 0.07 -0.04 0.57 -0.75 4.63 4.47 1uhiA1 ASP 114 HB2 0.08 0.11 0.12 -0.04 2.71 2.98 1uhiA1 ASP 114 HB3 0.07 0.08 0.02 -0.04 2.70 2.83 1uhiA1 ILE 115 H 0.04 0.30 -0.37 -0.55 8.25 7.68 1uhiA1 ILE 115 HA 0.02 0.08 0.62 -0.75 4.18 4.13 1uhiA1 ILE 115 HB -0.04 0.14 0.19 -0.04 1.89 2.14 1uhiA1 ILE 115 HG12 0.02 -0.12 -0.03 -0.04 1.49 1.32 1uhiA1 ILE 115 HG13 0.03 -0.01 -0.05 -0.04 1.21 1.14 1uhiA1 ILE 115 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.76 1uhiA1 ILE 115 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 1uhiA1 VAL 116 H -0.03 0.28 0.02 -0.55 8.24 7.96 1uhiA1 VAL 116 HA -0.02 0.14 0.24 -0.75 4.13 3.74 1uhiA1 VAL 116 HB -0.21 -0.06 0.06 -0.04 2.12 1.88 1uhiA1 VAL 116 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.72 1uhiA1 VAL 116 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 1uhiA1 ASP 117 H -0.07 0.51 0.02 -0.55 8.40 8.31 1uhiA1 ASP 117 HA -0.06 -0.04 0.63 -0.75 4.63 4.41 1uhiA1 ASP 117 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 1uhiA1 ASP 117 HB3 0.02 0.14 0.23 -0.04 2.70 3.04 1uhiA1 LYS 118 H -0.01 0.09 0.27 -0.55 8.42 8.22 1uhiA1 LYS 118 HA 0.00 0.23 0.28 -0.75 4.32 4.08 1uhiA1 LYS 118 HB2 0.00 0.09 0.13 -0.04 1.87 2.05 1uhiA1 LYS 118 HB3 -0.00 -0.05 0.21 -0.04 1.79 1.91 1uhiA1 LYS 118 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.33 1uhiA1 LYS 118 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 1uhiA1 LYS 118 HD2 0.00 0.05 0.03 -0.04 1.69 1.74 1uhiA1 LYS 118 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1uhiA1 LYS 118 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1uhiA1 LYS 118 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1uhiA1 ASP 119 H 0.01 -0.06 -0.26 -0.55 8.40 7.54 1uhiA1 ASP 119 HA 0.01 0.26 0.65 -0.75 4.63 4.79 1uhiA1 ASP 119 HB2 0.01 -0.10 -0.02 -0.04 2.71 2.56 1uhiA1 ASP 119 HB3 0.01 0.05 0.06 -0.04 2.70 2.79 1uhiA1 GLN 120 H 0.02 0.36 -0.34 -0.55 8.47 7.96 1uhiA1 GLN 120 HA 0.04 0.00 0.34 -0.75 4.36 3.99 1uhiA1 GLN 120 HB2 0.02 0.10 -0.08 -0.04 2.15 2.15 1uhiA1 GLN 120 HB3 0.03 -0.07 0.20 -0.04 2.02 2.14 1uhiA1 GLN 120 HG2 0.03 0.21 0.14 -0.04 2.40 2.74 1uhiA1 GLN 120 HG3 0.02 0.10 -0.15 -0.04 2.39 2.32 1uhiA1 GLN 120 HE21 0.03 -0.09 0.02 -0.04 6.97 6.89 1uhiA1 GLN 120 HE22 0.03 -0.04 0.06 -0.04 7.69 7.71 1uhiA1 ASN 121 H 0.04 -0.04 -0.17 -0.55 8.53 7.81 1uhiA1 ASN 121 HA 0.03 0.27 0.74 -0.75 4.76 5.05 1uhiA1 ASN 121 HB2 0.03 -0.07 -0.09 -0.04 2.88 2.71 1uhiA1 ASN 121 HB3 0.03 -0.04 0.04 -0.04 2.79 2.77 1uhiA1 ASN 121 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 1uhiA1 ASN 121 HD22 0.02 -0.07 -0.02 -0.04 7.74 7.62 1uhiA1 GLY 122 H 0.10 0.11 -0.06 -0.55 8.43 8.03 1uhiA1 GLY 122 HA2 0.17 0.04 0.25 -0.51 4.01 3.96 1uhiA1 GLY 122 HA3 0.06 0.15 0.50 -0.51 4.01 4.20 1uhiA1 ALA 123 H 0.12 0.07 -0.06 -0.55 8.40 7.98 1uhiA1 ALA 123 HA 0.24 0.26 0.57 -0.75 4.34 4.66 1uhiA1 ALA 123 HB3 0.05 0.00 -0.28 -0.04 1.41 1.14 1uhiA1 ILE 124 H -0.03 0.59 0.23 -0.55 8.25 8.49 1uhiA1 ILE 124 HA -0.07 0.14 1.05 -0.75 4.18 4.54 1uhiA1 ILE 124 HB -0.09 0.02 0.02 -0.04 1.89 1.80 1uhiA1 ILE 124 HG12 -0.38 0.09 0.05 -0.04 1.49 1.21 1uhiA1 ILE 124 HG13 -0.05 -0.03 -0.06 -0.04 1.21 1.03 1uhiA1 ILE 124 HG23 -0.74 -0.00 -0.25 -0.04 0.93 -0.11 1uhiA1 ILE 124 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 1uhiA1 THR 125 H 0.03 0.13 0.19 -0.55 8.28 8.07 1uhiA1 THR 125 HA 0.13 0.30 0.87 -0.75 4.39 4.93 1uhiA1 THR 125 HB -0.02 0.00 0.20 -0.04 4.32 4.47 1uhiA1 THR 125 HG23 0.01 0.05 0.04 -0.04 1.22 1.29 1uhiA1 LEU 126 H -0.23 0.30 0.19 -0.55 8.37 8.08 1uhiA1 LEU 126 HA -0.34 0.13 0.45 -0.75 4.35 3.82 1uhiA1 LEU 126 HB2 -0.93 0.13 0.15 -0.04 1.64 0.95 1uhiA1 LEU 126 HB3 -0.29 -0.03 0.13 -0.04 1.64 1.41 1uhiA1 LEU 126 HG -0.31 0.07 -0.03 -0.04 1.64 1.33 1uhiA1 LEU 126 HD13 -0.08 -0.02 -0.40 -0.04 0.93 0.39 1uhiA1 LEU 126 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 1uhiA1 ASP 127 H -0.06 0.11 -0.07 -0.55 8.40 7.83 1uhiA1 ASP 127 HA -0.01 0.11 0.40 -0.75 4.63 4.37 1uhiA1 ASP 127 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 1uhiA1 ASP 127 HB3 -0.00 0.09 -0.03 -0.04 2.70 2.71 1uhiA1 GLU 128 H 0.04 -0.01 -0.33 -0.55 8.60 7.76 1uhiA1 GLU 128 HA 0.04 0.15 0.54 -0.75 4.29 4.27 1uhiA1 GLU 128 HB2 0.04 -0.08 0.17 -0.04 2.09 2.18 1uhiA1 GLU 128 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1uhiA1 GLU 128 HG2 0.01 0.22 0.13 -0.04 2.34 2.66 1uhiA1 GLU 128 HG3 0.01 -0.12 0.06 -0.04 2.34 2.25 1uhiA1 TRP 129 H 0.28 0.48 -0.15 -0.55 7.97 8.03 1uhiA1 TRP 129 HA 0.08 0.02 0.35 -0.75 4.62 4.32 1uhiA1 TRP 129 HB2 0.18 -0.01 0.01 -0.04 3.23 3.37 1uhiA1 TRP 129 HB3 0.17 0.08 0.09 -0.04 3.23 3.53 1uhiA1 TRP 129 HD1 0.16 0.04 -0.05 -0.04 7.22 7.33 1uhiA1 TRP 129 HE1 -0.03 0.05 0.04 -0.04 10.20 10.22 1uhiA1 TRP 129 HE3 0.06 -0.02 -0.02 -0.04 7.59 7.56 1uhiA1 TRP 129 HZ2 -0.48 0.06 -0.06 -0.04 7.44 6.92 1uhiA1 TRP 129 HZ3 0.09 -0.01 -0.07 -0.04 7.13 7.10 1uhiA1 TRP 129 HH2 0.18 0.01 -0.08 -0.04 7.19 7.27 1uhiA1 LYS 130 H 0.11 0.54 -0.14 -0.55 8.42 8.38 1uhiA1 LYS 130 HA -0.15 -0.01 0.45 -0.75 4.32 3.86 1uhiA1 LYS 130 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 1uhiA1 LYS 130 HB3 -0.04 -0.00 -0.08 -0.04 1.79 1.62 1uhiA1 LYS 130 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1uhiA1 LYS 130 HG3 0.03 0.13 0.03 -0.04 1.46 1.61 1uhiA1 LYS 130 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.49 1uhiA1 LYS 130 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1uhiA1 LYS 130 HE2 -0.01 -0.11 0.03 -0.04 2.99 2.85 1uhiA1 LYS 130 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 1uhiA1 ALA 131 H 0.01 0.41 -0.24 -0.55 8.40 8.04 1uhiA1 ALA 131 HA -0.03 0.03 0.32 -0.75 4.34 3.92 1uhiA1 ALA 131 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1uhiA1 TYR 132 H 0.09 0.45 -0.15 -0.55 8.29 8.13 1uhiA1 TYR 132 HA -0.03 0.07 0.37 -0.75 4.56 4.22 1uhiA1 TYR 132 HB2 -0.00 0.01 0.06 -0.04 3.06 3.08 1uhiA1 TYR 132 HB3 -0.08 0.04 0.14 -0.04 2.98 3.04 1uhiA1 TYR 132 HD2 -0.20 0.02 -0.06 -0.04 7.15 6.88 1uhiA1 TYR 132 HE2 0.12 0.01 -0.08 -0.04 6.85 6.85 1uhiA1 THR 133 H -0.40 0.60 -0.03 -0.55 8.28 7.90 1uhiA1 THR 133 HA -0.75 -0.02 0.31 -0.75 4.39 3.17 1uhiA1 THR 133 HB -0.39 -0.21 0.01 -0.04 4.32 3.69 1uhiA1 THR 133 HG23 -1.34 0.01 0.00 -0.04 1.22 -0.14 1uhiA1 LYS 134 H -0.22 0.54 -0.18 -0.55 8.42 8.00 1uhiA1 LYS 134 HA -0.10 0.27 0.69 -0.75 4.32 4.42 1uhiA1 LYS 134 HB2 -0.09 0.16 0.07 -0.04 1.87 1.98 1uhiA1 LYS 134 HB3 -0.06 -0.05 -0.05 -0.04 1.79 1.58 1uhiA1 LYS 134 HG2 -0.07 0.06 -0.10 -0.04 1.46 1.31 1uhiA1 LYS 134 HG3 -0.12 -0.04 -0.02 -0.04 1.46 1.24 1uhiA1 LYS 134 HD2 -0.05 -0.04 -0.13 -0.04 1.69 1.43 1uhiA1 LYS 134 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1uhiA1 LYS 134 HE2 -0.04 0.12 -0.32 -0.04 2.99 2.71 1uhiA1 LYS 134 HE3 -0.05 -0.11 -0.18 -0.04 2.99 2.62 1uhiA1 ALA 135 H -0.14 0.49 -0.12 -0.55 8.40 8.09 1uhiA1 ALA 135 HA -0.04 0.04 0.64 -0.75 4.34 4.23 1uhiA1 ALA 135 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 1uhiA1 ALA 136 H -0.33 0.59 -0.03 -0.55 8.40 8.09 1uhiA1 ALA 136 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1uhiA1 ALA 136 HB3 -0.23 -0.04 0.08 -0.04 1.41 1.18 1uhiA1 GLY 137 H -0.09 0.36 -0.33 -0.55 8.43 7.83 1uhiA1 GLY 137 HA2 0.02 0.10 0.25 -0.51 4.01 3.88 1uhiA1 GLY 137 HA3 0.17 0.10 0.56 -0.51 4.01 4.34 1uhiA1 ILE 138 H -0.04 0.04 -0.17 -0.55 8.25 7.54 1uhiA1 ILE 138 HA -0.60 0.12 0.35 -0.75 4.18 3.30 1uhiA1 ILE 138 HB -0.07 0.02 -0.03 -0.04 1.89 1.76 1uhiA1 ILE 138 HG12 -0.25 -0.04 -0.16 -0.04 1.49 1.00 1uhiA1 ILE 138 HG13 -0.44 0.05 -0.01 -0.04 1.21 0.77 1uhiA1 ILE 138 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1uhiA1 ILE 138 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1uhiA1 ILE 139 H -0.13 0.24 -0.13 -0.55 8.25 7.68 1uhiA1 ILE 139 HA -0.02 0.13 0.49 -0.75 4.18 4.02 1uhiA1 ILE 139 HB -0.15 -0.03 -0.11 -0.04 1.89 1.55 1uhiA1 ILE 139 HG12 0.14 0.12 -0.04 -0.04 1.49 1.67 1uhiA1 ILE 139 HG13 0.12 -0.06 -0.39 -0.04 1.21 0.83 1uhiA1 ILE 139 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.74 1uhiA1 ILE 139 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 1uhiA1 GLN 140 H -0.01 0.03 0.04 -0.55 8.47 7.98 1uhiA1 GLN 140 HA -0.02 0.29 0.86 -0.75 4.36 4.73 1uhiA1 GLN 140 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 1uhiA1 GLN 140 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1uhiA1 GLN 140 HG2 0.02 0.09 -0.16 -0.04 2.40 2.30 1uhiA1 GLN 140 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 1uhiA1 GLN 140 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 1uhiA1 GLN 140 HE22 0.05 0.24 -0.11 -0.04 7.69 7.83 1uhiA1 SER 141 H -0.00 0.01 0.11 -0.55 8.46 8.03 1uhiA1 SER 141 HA -0.01 0.34 0.78 -0.75 4.49 4.84 1uhiA1 SER 141 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 1uhiA1 SER 141 HB3 0.00 0.12 0.03 -0.04 3.93 4.05 1uhiA1 SER 142 H -0.01 0.24 0.17 -0.55 8.46 8.32 1uhiA1 SER 142 HA -0.01 0.11 0.41 -0.75 4.49 4.25 1uhiA1 SER 142 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 1uhiA1 SER 142 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1uhiA1 GLU 143 H 0.00 0.10 -0.11 -0.55 8.60 8.04 1uhiA1 GLU 143 HA 0.01 0.12 0.44 -0.75 4.29 4.12 1uhiA1 GLU 143 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1uhiA1 GLU 143 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1uhiA1 GLU 143 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 1uhiA1 GLU 143 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 1uhiA1 ASP 144 H 0.02 0.12 -0.35 -0.55 8.40 7.65 1uhiA1 ASP 144 HA 0.04 0.06 0.53 -0.75 4.63 4.51 1uhiA1 ASP 144 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 1uhiA1 ASP 144 HB3 0.06 0.18 -0.09 -0.04 2.70 2.81 1uhiA1 CYS 145 H 0.05 0.37 -0.12 -0.55 8.50 8.26 1uhiA1 CYS 145 HA 0.33 0.07 0.46 -0.75 4.58 4.68 1uhiA1 CYS 145 HB2 0.08 0.09 0.06 -0.04 2.97 3.15 1uhiA1 CYS 145 HB3 0.27 -0.04 -0.06 -0.04 2.97 3.10 1uhiA1 GLU 146 H 0.07 0.43 -0.33 -0.55 8.60 8.23 1uhiA1 GLU 146 HA 0.05 -0.01 0.39 -0.75 4.29 3.96 1uhiA1 GLU 146 HB2 0.03 0.11 0.16 -0.04 2.09 2.34 1uhiA1 GLU 146 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1uhiA1 GLU 146 HG2 -0.05 -0.05 -0.00 -0.04 2.34 2.20 1uhiA1 GLU 146 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1uhiA1 GLU 147 H 0.07 0.27 -0.36 -0.55 8.60 8.04 1uhiA1 GLU 147 HA 0.03 0.02 0.35 -0.75 4.29 3.94 1uhiA1 GLU 147 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 1uhiA1 GLU 147 HB3 0.03 0.09 0.11 -0.04 1.99 2.17 1uhiA1 GLU 147 HG2 -0.02 0.25 0.03 -0.04 2.34 2.56 1uhiA1 GLU 147 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.36 1uhiA1 THR 148 H 0.12 0.28 -0.24 -0.55 8.28 7.89 1uhiA1 THR 148 HA -0.15 0.15 0.52 -0.75 4.39 4.15 1uhiA1 THR 148 HB 0.07 0.05 0.11 -0.04 4.32 4.51 1uhiA1 THR 148 HG23 -0.74 -0.03 -0.03 -0.04 1.22 0.39 1uhiA1 PHE 149 H 0.31 0.29 -0.28 -0.55 8.34 8.11 1uhiA1 PHE 149 HA -0.15 -0.02 0.37 -0.75 4.62 4.06 1uhiA1 PHE 149 HB2 -0.04 0.14 0.11 -0.04 3.15 3.33 1uhiA1 PHE 149 HB3 -0.06 -0.00 0.01 -0.04 3.06 2.96 1uhiA1 PHE 149 HD2 -0.08 0.10 -0.03 -0.04 7.28 7.22 1uhiA1 PHE 149 HE2 -0.11 0.08 -0.03 -0.04 7.38 7.28 1uhiA1 PHE 149 HZ -0.08 -0.03 -0.46 -0.04 7.32 6.71 1uhiA1 ARG 150 H 0.05 0.30 -0.33 -0.55 8.46 7.92 1uhiA1 ARG 150 HA 0.01 0.06 0.65 -0.75 4.34 4.31 1uhiA1 ARG 150 HB2 0.02 -0.08 0.06 -0.04 1.90 1.86 1uhiA1 ARG 150 HB3 0.00 0.11 0.18 -0.04 1.80 2.06 1uhiA1 ARG 150 HG2 -0.01 0.08 -0.28 -0.04 1.67 1.41 1uhiA1 ARG 150 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 1uhiA1 ARG 150 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1uhiA1 ARG 150 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 1uhiA1 VAL 151 H -0.06 0.42 0.03 -0.55 8.24 8.07 1uhiA1 VAL 151 HA -0.06 0.02 0.39 -0.75 4.13 3.73 1uhiA1 VAL 151 HB -0.14 0.04 0.14 -0.04 2.12 2.12 1uhiA1 VAL 151 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 1uhiA1 VAL 151 HG23 -0.07 0.00 -0.14 -0.04 0.95 0.70 1uhiA1 CYS 152 H -0.18 0.44 -0.09 -0.55 8.50 8.13 1uhiA1 CYS 152 HA -0.15 -0.02 0.38 -0.75 4.58 4.04 1uhiA1 CYS 152 HB2 -0.37 0.08 -0.01 -0.04 2.97 2.63 1uhiA1 CYS 152 HB3 -0.28 -0.12 -0.11 -0.04 2.97 2.42 1uhiA1 ASP 153 H -0.12 0.03 0.10 -0.55 8.40 7.87 1uhiA1 ASP 153 HA -0.06 0.19 0.73 -0.75 4.63 4.73 1uhiA1 ASP 153 HB2 -0.07 -0.11 0.20 -0.04 2.71 2.68 1uhiA1 ASP 153 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 1uhiA1 ILE 154 H -0.05 0.27 0.12 -0.55 8.25 8.04 1uhiA1 ILE 154 HA -0.09 0.07 0.42 -0.75 4.18 3.83 1uhiA1 ILE 154 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 1uhiA1 ILE 154 HG12 -0.05 0.23 0.04 -0.04 1.49 1.67 1uhiA1 ILE 154 HG13 0.09 -0.01 -0.00 -0.04 1.21 1.25 1uhiA1 ILE 154 HG23 0.06 0.02 -0.14 -0.04 0.93 0.83 1uhiA1 ILE 154 HD13 -0.26 -0.04 -0.20 -0.04 0.88 0.33 1uhiA1 ASP 155 H -0.02 0.21 0.22 -0.55 8.40 8.27 1uhiA1 ASP 155 HA -0.01 0.27 0.88 -0.75 4.63 5.02 1uhiA1 ASP 155 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 1uhiA1 ASP 155 HB3 -0.01 0.09 0.10 -0.04 2.70 2.84 1uhiA1 GLU 156 H -0.00 0.18 0.15 -0.55 8.60 8.38 1uhiA1 GLU 156 HA 0.00 0.12 0.33 -0.75 4.29 3.99 1uhiA1 GLU 156 HB2 0.00 -0.07 0.15 -0.04 2.09 2.12 1uhiA1 GLU 156 HB3 0.00 0.05 -0.02 -0.04 1.99 1.99 1uhiA1 GLU 156 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1uhiA1 GLU 156 HG3 0.00 0.05 0.08 -0.04 2.34 2.42 1uhiA1 SER 157 H 0.01 -0.02 -0.32 -0.55 8.46 7.58 1uhiA1 SER 157 HA 0.01 0.14 0.41 -0.75 4.49 4.29 1uhiA1 SER 157 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1uhiA1 SER 157 HB3 0.01 -0.09 -0.02 -0.04 3.93 3.80 1uhiA1 GLY 158 H 0.03 0.62 -0.21 -0.55 8.43 8.32 1uhiA1 GLY 158 HA2 0.07 0.10 0.25 -0.51 4.01 3.92 1uhiA1 GLY 158 HA3 0.05 0.10 0.47 -0.51 4.01 4.12 1uhiA1 GLN 159 H 0.05 -0.03 -0.05 -0.55 8.47 7.90 1uhiA1 GLN 159 HA 0.20 0.27 0.84 -0.75 4.36 4.92 1uhiA1 GLN 159 HB2 0.03 -0.07 -0.18 -0.04 2.15 1.88 1uhiA1 GLN 159 HB3 0.04 -0.04 -0.26 -0.04 2.02 1.72 1uhiA1 GLN 159 HG2 0.06 0.05 -0.36 -0.04 2.40 2.11 1uhiA1 GLN 159 HG3 0.03 -0.01 -0.33 -0.04 2.39 2.05 1uhiA1 GLN 159 HE21 0.02 0.00 -0.10 -0.04 6.97 6.85 1uhiA1 GLN 159 HE22 0.02 0.09 -0.12 -0.04 7.69 7.63 1uhiA1 LEU 160 H -0.01 0.64 0.26 -0.55 8.37 8.72 1uhiA1 LEU 160 HA -0.27 0.15 0.72 -0.75 4.35 4.21 1uhiA1 LEU 160 HB2 -0.77 0.06 0.02 -0.04 1.64 0.92 1uhiA1 LEU 160 HB3 -0.30 -0.11 0.15 -0.04 1.64 1.35 1uhiA1 LEU 160 HG -0.50 -0.00 -0.09 -0.04 1.64 1.01 1uhiA1 LEU 160 HD13 -1.53 0.04 -0.18 -0.04 0.93 -0.78 1uhiA1 LEU 160 HD23 -0.82 -0.00 -0.10 -0.04 0.89 -0.07 1uhiA1 ASP 161 H -0.09 0.23 0.15 -0.55 8.40 8.14 1uhiA1 ASP 161 HA 0.05 0.27 0.68 -0.75 4.63 4.87 1uhiA1 ASP 161 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 1uhiA1 ASP 161 HB3 -0.06 -0.01 0.18 -0.04 2.70 2.77 1uhiA1 VAL 162 H -0.06 0.66 0.34 -0.55 8.24 8.64 1uhiA1 VAL 162 HA -0.61 0.07 0.42 -0.75 4.13 3.25 1uhiA1 VAL 162 HB -0.49 0.05 0.09 -0.04 2.12 1.73 1uhiA1 VAL 162 HG13 -0.13 0.03 0.03 -0.04 0.97 0.86 1uhiA1 VAL 162 HG23 -0.58 0.00 -0.11 -0.04 0.95 0.22 1uhiA1 ASP 163 H -0.10 0.14 -0.07 -0.55 8.40 7.82 1uhiA1 ASP 163 HA -0.07 0.09 0.40 -0.75 4.63 4.29 1uhiA1 ASP 163 HB2 -0.05 -0.05 0.05 -0.04 2.71 2.62 1uhiA1 ASP 163 HB3 -0.03 0.07 -0.05 -0.04 2.70 2.65 1uhiA1 GLU 164 H -0.10 0.09 -0.32 -0.55 8.60 7.73 1uhiA1 GLU 164 HA -0.07 0.10 0.47 -0.75 4.29 4.04 1uhiA1 GLU 164 HB2 -0.09 0.03 0.11 -0.04 2.09 2.11 1uhiA1 GLU 164 HB3 -0.14 0.02 0.15 -0.04 1.99 1.98 1uhiA1 GLU 164 HG2 -0.15 0.18 0.04 -0.04 2.34 2.37 1uhiA1 GLU 164 HG3 -0.17 -0.00 -0.21 -0.04 2.34 1.92 1uhiA1 MET 165 H -0.20 0.56 -0.05 -0.55 8.47 8.24 1uhiA1 MET 165 HA -0.22 0.05 0.31 -0.75 4.52 3.90 1uhiA1 MET 165 HB2 -0.25 0.07 0.00 -0.04 2.15 1.93 1uhiA1 MET 165 HB3 -0.39 0.04 -0.02 -0.04 2.03 1.62 1uhiA1 MET 165 HG2 -0.31 0.00 -0.07 -0.04 2.63 2.20 1uhiA1 MET 165 HG3 -0.60 -0.03 -0.12 -0.04 2.56 1.77 1uhiA1 MET 165 HE3 -0.66 0.01 -0.07 -0.04 2.10 1.34 1uhiA1 THR 166 H -0.17 0.52 -0.37 -0.55 8.28 7.71 1uhiA1 THR 166 HA -0.09 -0.02 0.30 -0.75 4.39 3.83 1uhiA1 THR 166 HB -0.05 0.13 0.12 -0.04 4.32 4.48 1uhiA1 THR 166 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.12 1uhiA1 ARG 167 H -0.05 0.39 -0.24 -0.55 8.46 8.01 1uhiA1 ARG 167 HA -0.03 -0.00 0.29 -0.75 4.34 3.85 1uhiA1 ARG 167 HB2 0.01 0.01 0.11 -0.04 1.90 2.00 1uhiA1 ARG 167 HB3 -0.03 0.13 0.19 -0.04 1.80 2.04 1uhiA1 ARG 167 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1uhiA1 ARG 167 HG3 -0.02 0.01 -0.20 -0.04 1.67 1.42 1uhiA1 ARG 167 HD2 -0.07 -0.07 0.07 -0.04 3.22 3.10 1uhiA1 ARG 167 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1uhiA1 GLN 168 H -0.05 0.48 -0.12 -0.55 8.47 8.24 1uhiA1 GLN 168 HA -0.03 0.02 0.40 -0.75 4.36 4.00 1uhiA1 GLN 168 HB2 -0.06 0.10 0.13 -0.04 2.15 2.27 1uhiA1 GLN 168 HB3 -0.12 -0.01 -0.03 -0.04 2.02 1.83 1uhiA1 GLN 168 HG2 -0.10 0.05 0.03 -0.04 2.40 2.34 1uhiA1 GLN 168 HG3 -0.16 -0.02 -0.06 -0.04 2.39 2.11 1uhiA1 GLN 168 HE21 -0.06 0.09 -0.11 -0.04 6.97 6.86 1uhiA1 GLN 168 HE22 -0.08 -0.08 -0.04 -0.04 7.69 7.45 1uhiA1 HIS 169 H 0.17 0.67 -0.14 -0.55 8.41 8.56 1uhiA1 HIS 169 HA -0.03 0.01 0.49 -0.75 4.63 4.34 1uhiA1 HIS 169 HB2 0.05 0.11 0.14 -0.04 3.26 3.52 1uhiA1 HIS 169 HB3 0.25 -0.08 -0.04 -0.04 3.20 3.29 1uhiA1 HIS 169 HD2 -0.11 0.03 -0.04 -0.04 6.97 6.80 1uhiA1 HIS 169 HE1 0.49 -0.00 -0.08 -0.04 7.75 8.12 1uhiA1 LEU 170 H 0.09 0.64 -0.19 -0.55 8.37 8.36 1uhiA1 LEU 170 HA 0.05 -0.03 0.28 -0.75 4.35 3.90 1uhiA1 LEU 170 HB2 -0.05 0.20 0.18 -0.04 1.64 1.93 1uhiA1 LEU 170 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1uhiA1 LEU 170 HG 0.09 0.18 0.03 -0.04 1.64 1.90 1uhiA1 LEU 170 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.52 1uhiA1 LEU 170 HD23 0.31 -0.03 -0.04 -0.04 0.89 1.09 1uhiA1 GLY 171 H 0.03 0.49 -0.14 -0.55 8.43 8.27 1uhiA1 GLY 171 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 1uhiA1 GLY 171 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 1uhiA1 PHE 172 H 0.07 0.51 -0.18 -0.55 8.34 8.19 1uhiA1 PHE 172 HA -0.13 0.05 0.35 -0.75 4.62 4.14 1uhiA1 PHE 172 HB2 -0.34 0.11 0.08 -0.04 3.15 2.96 1uhiA1 PHE 172 HB3 -0.79 -0.02 0.11 -0.04 3.06 2.32 1uhiA1 PHE 172 HD2 -1.42 0.08 -0.12 -0.04 7.28 5.79 1uhiA1 PHE 172 HE2 -0.77 -0.03 -0.02 -0.04 7.38 6.52 1uhiA1 PHE 172 HZ -0.29 0.15 -0.06 -0.04 7.32 7.08 1uhiA1 TRP 173 H 0.12 0.56 0.03 -0.55 7.97 8.13 1uhiA1 TRP 173 HA -0.03 0.13 0.52 -0.75 4.62 4.48 1uhiA1 TRP 173 HB2 -0.15 0.09 0.07 -0.04 3.23 3.20 1uhiA1 TRP 173 HB3 0.39 -0.04 0.01 -0.04 3.23 3.55 1uhiA1 TRP 173 HD1 0.08 -0.03 -0.00 -0.04 7.22 7.23 1uhiA1 TRP 173 HE1 -0.21 -0.03 -0.06 -0.04 10.20 9.87 1uhiA1 TRP 173 HE3 -0.54 0.04 -0.08 -0.04 7.59 6.96 1uhiA1 TRP 173 HZ2 -0.22 -0.01 -0.09 -0.04 7.44 7.08 1uhiA1 TRP 173 HZ3 -0.36 0.03 -0.13 -0.04 7.13 6.63 1uhiA1 TRP 173 HH2 -0.25 0.03 -0.09 -0.04 7.19 6.84 1uhiA1 TYR 174 H 0.31 0.40 -0.08 -0.55 8.29 8.37 1uhiA1 TYR 174 HA 0.77 0.27 1.07 -0.75 4.56 5.91 1uhiA1 TYR 174 HB2 0.24 0.12 0.06 -0.04 3.06 3.44 1uhiA1 TYR 174 HB3 0.30 -0.04 0.06 -0.04 2.98 3.26 1uhiA1 TYR 174 HD2 0.54 0.08 -0.13 -0.04 7.15 7.60 1uhiA1 TYR 174 HE2 0.36 -0.04 -0.08 -0.04 6.85 7.05 1uhiA1 THR 175 H 0.24 0.19 0.03 -0.55 8.28 8.19 1uhiA1 THR 175 HA -0.05 0.16 0.97 -0.75 4.39 4.72 1uhiA1 THR 175 HB -0.01 0.17 0.12 -0.04 4.32 4.57 1uhiA1 THR 175 HG23 0.08 0.00 -0.27 -0.04 1.22 1.00 1uhiA1 MET 176 H 0.17 0.22 0.02 -0.55 8.47 8.33 1uhiA1 MET 176 HA 0.07 0.09 0.26 -0.75 4.52 4.18 1uhiA1 MET 176 HB2 0.03 0.24 0.21 -0.04 2.15 2.59 1uhiA1 MET 176 HB3 0.07 -0.07 0.18 -0.04 2.03 2.18 1uhiA1 MET 176 HG2 0.26 -0.03 -0.34 -0.04 2.63 2.47 1uhiA1 MET 176 HG3 0.23 -0.07 -0.05 -0.04 2.56 2.63 1uhiA1 MET 176 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.98 1uhiA1 ASP 177 H 0.05 0.23 -0.08 -0.55 8.40 8.05 1uhiA1 ASP 177 HA 0.02 0.16 0.48 -0.75 4.63 4.53 1uhiA1 ASP 177 HB2 0.02 0.05 0.06 -0.04 2.71 2.80 1uhiA1 ASP 177 HB3 0.03 -0.07 0.11 -0.04 2.70 2.74 1uhiA1 PRO 178 HA 0.02 0.09 0.40 -0.51 4.44 4.45 1uhiA1 PRO 178 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1uhiA1 PRO 178 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1uhiA1 PRO 178 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1uhiA1 PRO 178 HG3 0.01 0.07 0.13 -0.04 2.03 2.21 1uhiA1 PRO 178 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 1uhiA1 PRO 178 HD3 0.01 0.38 0.34 -0.04 3.65 4.34 1uhiA1 ALA 179 H 0.01 0.08 -0.28 -0.55 8.40 7.66 1uhiA1 ALA 179 HA 0.00 0.14 0.41 -0.75 4.34 4.13 1uhiA1 ALA 179 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1uhiA1 CYS 180 H 0.03 0.30 -0.42 -0.55 8.50 7.86 1uhiA1 CYS 180 HA -0.03 0.17 0.66 -0.75 4.58 4.63 1uhiA1 CYS 180 HB2 0.09 0.17 -0.13 -0.04 2.97 3.05 1uhiA1 CYS 180 HB3 0.08 -0.05 0.05 -0.04 2.97 3.02 1uhiA1 GLU 181 H 0.04 0.33 -0.32 -0.55 8.60 8.10 1uhiA1 GLU 181 HA 0.16 -0.02 0.42 -0.75 4.29 4.10 1uhiA1 GLU 181 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 1uhiA1 GLU 181 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 1uhiA1 GLU 181 HG2 0.04 0.08 0.09 -0.04 2.34 2.50 1uhiA1 GLU 181 HG3 0.03 -0.04 0.06 -0.04 2.34 2.34 1uhiA1 LYS 182 H 0.13 0.17 0.18 -0.55 8.42 8.35 1uhiA1 LYS 182 HA 0.01 0.16 0.33 -0.75 4.32 4.06 1uhiA1 LYS 182 HB2 -0.02 0.35 -0.01 -0.04 1.87 2.15 1uhiA1 LYS 182 HB3 -0.01 -0.14 0.16 -0.04 1.79 1.75 1uhiA1 LYS 182 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.29 1uhiA1 LYS 182 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.29 1uhiA1 LYS 182 HD2 0.01 0.00 -0.21 -0.04 1.69 1.45 1uhiA1 LYS 182 HD3 -0.00 0.06 -0.14 -0.04 1.68 1.56 1uhiA1 LYS 182 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1uhiA1 LYS 182 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.82 1uhiA1 LEU 183 H -0.33 0.26 -0.07 -0.55 8.37 7.68 1uhiA1 LEU 183 HA -0.30 0.11 0.34 -0.75 4.35 3.74 1uhiA1 LEU 183 HB2 -0.53 0.27 0.08 -0.04 1.64 1.42 1uhiA1 LEU 183 HB3 -1.40 -0.07 0.04 -0.04 1.64 0.17 1uhiA1 LEU 183 HG -0.75 -0.05 -0.15 -0.04 1.64 0.65 1uhiA1 LEU 183 HD13 -0.32 0.00 0.02 -0.04 0.93 0.59 1uhiA1 LEU 183 HD23 -0.49 -0.00 -0.17 -0.04 0.89 0.19 1uhiA1 TYR 184 H -0.22 0.15 -0.29 -0.55 8.29 7.38 1uhiA1 TYR 184 HA 0.04 0.18 0.72 -0.75 4.56 4.75 1uhiA1 TYR 184 HB2 -0.17 0.04 -0.00 -0.04 3.06 2.89 1uhiA1 TYR 184 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.95 1uhiA1 TYR 184 HD2 -0.56 -0.03 -0.14 -0.04 7.15 6.38 1uhiA1 TYR 184 HE2 -0.28 -0.02 -0.12 -0.04 6.85 6.39 1uhiA1 GLY 185 H -0.04 0.56 -0.61 -0.55 8.43 7.79 1uhiA1 GLY 185 HA2 0.01 0.16 0.29 -0.51 4.01 3.95 1uhiA1 GLY 185 HA3 0.03 -0.09 0.49 -0.51 4.01 3.93 1uhiA1 GLY 186 H 0.02 0.06 0.16 -0.55 8.43 8.13 1uhiA1 GLY 186 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1uhiA1 GLY 186 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1uhiA1 ALA 187 H 0.04 0.39 -0.20 -0.55 8.40 8.08 1uhiA1 ALA 187 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1uhiA1 ALA 187 HB3 0.02 0.02 0.16 -0.04 1.41 1.58 1uhiA1 VAL 188 H -0.04 0.22 -0.36 -0.55 8.24 7.51 1uhiA1 VAL 188 HA -0.88 0.19 0.73 -0.75 4.13 3.42 1uhiA1 VAL 188 HB -0.05 -0.11 0.03 -0.04 2.12 1.95 1uhiA1 VAL 188 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.66 1uhiA1 VAL 188 HG23 -0.27 0.01 -0.19 -0.04 0.95 0.46 1uhiA1 PRO 189 HA -0.03 0.11 0.14 -0.51 4.44 4.16 1uhiA1 PRO 189 HB2 -0.05 0.00 0.04 -0.04 2.28 2.24 1uhiA1 PRO 189 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1uhiA1 PRO 189 HG2 -0.08 0.03 -0.02 -0.04 2.03 1.92 1uhiA1 PRO 189 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1uhiA1 PRO 189 HD2 -0.71 0.11 0.13 -0.04 3.68 3.17 1uhiA1 PRO 189 HD3 -0.33 0.21 0.06 -0.04 3.65 3.55