============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 13 1.040 10.448 -4.904 -15.812 -99.200 -91.000 TRP6 13 1.020 10.023 -3.912 -17.910 -99.200 -91.000 TYR 16 0.840 5.291 -6.247 -21.316 -99.200 -91.000 HIS 21 0.900 0.971 -15.673 -20.282 -99.200 -91.000 HIS 33 0.900 -9.919 2.656 -27.845 -99.200 -91.000 TYR 37 0.840 5.339 11.152 -33.670 -99.200 -91.000 HIS 57 0.900 14.587 10.266 -10.200 -99.200 -91.000 PHE 60 1.000 9.473 5.156 -19.421 -99.200 -91.000 HIS 63 0.900 16.137 7.910 -29.731 -99.200 -91.000 TYR 69 0.840 5.568 5.643 -34.206 -99.200 -91.000 TYR 70 0.840 12.897 1.182 -30.556 -99.200 -91.000 TRP 90 1.040 2.930 2.772 -24.414 -99.200 -91.000 TRP6 90 1.020 4.842 3.180 -23.092 -99.200 -91.000 PHE 93 1.000 6.166 -0.218 -19.199 -99.200 -91.000 TYR 94 0.840 -1.233 3.873 -19.860 -99.200 -91.000 PHE 100 1.000 4.656 -2.130 -8.150 -99.200 -91.000 PHE 104 1.000 4.076 1.989 -4.700 -99.200 -91.000 HIS 112 0.900 -8.868 6.309 -11.094 -99.200 -91.000 HIS 113 0.900 -12.137 12.554 -15.126 -99.200 -91.000 HIS 114 0.900 -15.131 7.124 -17.263 -99.200 -91.000 HIS 115 0.900 -16.907 5.341 -9.057 -99.200 -91.000 HIS 116 0.900 -12.312 0.079 -16.768 -99.200 -91.000 HIS 117 0.900 -7.975 0.099 -9.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hc5A9 LEU 1 HA 0.04 -0.12 0.21 -0.75 4.35 3.73 2hc5A9 LEU 1 HB2 -0.11 -0.03 -0.07 -0.04 1.64 1.38 2hc5A9 LEU 1 HB3 -0.14 -0.02 0.04 -0.04 1.64 1.47 2hc5A9 LEU 1 HG -0.35 0.00 0.09 -0.04 1.64 1.34 2hc5A9 LEU 1 HD13 -0.99 0.03 -0.10 -0.04 0.93 -0.18 2hc5A9 LEU 1 HD23 -0.18 0.01 0.05 -0.04 0.89 0.74 2hc5A9 ASN 2 H 0.09 0.11 0.09 -0.55 8.53 8.28 2hc5A9 ASN 2 HA 0.10 0.22 0.89 -0.75 4.76 5.22 2hc5A9 ASN 2 HB2 0.04 0.08 0.07 -0.04 2.88 3.02 2hc5A9 ASN 2 HB3 0.04 -0.03 0.10 -0.04 2.79 2.85 2hc5A9 ASN 2 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 2hc5A9 ASN 2 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2hc5A9 ILE 3 H 0.08 0.30 0.22 -0.55 8.25 8.29 2hc5A9 ILE 3 HA -0.43 0.06 0.45 -0.75 4.18 3.51 2hc5A9 ILE 3 HB -0.11 0.07 0.12 -0.04 1.89 1.92 2hc5A9 ILE 3 HG12 -0.21 -0.03 -0.07 -0.04 1.49 1.14 2hc5A9 ILE 3 HG13 -0.55 -0.08 0.13 -0.04 1.21 0.68 2hc5A9 ILE 3 HG23 -0.03 0.04 -0.03 -0.04 0.93 0.86 2hc5A9 ILE 3 HD13 -0.13 -0.00 0.06 -0.04 0.88 0.77 2hc5A9 GLU 4 H -0.02 0.03 -0.25 -0.55 8.60 7.81 2hc5A9 GLU 4 HA -0.05 0.59 0.46 -0.75 4.29 4.55 2hc5A9 GLU 4 HB2 -0.00 -0.07 0.03 -0.04 2.09 2.01 2hc5A9 GLU 4 HB3 -0.00 0.03 0.16 -0.04 1.99 2.14 2hc5A9 GLU 4 HG2 -0.01 0.15 0.10 -0.04 2.34 2.53 2hc5A9 GLU 4 HG3 -0.01 -0.12 0.08 -0.04 2.34 2.24 2hc5A9 ARG 5 H -0.04 0.13 -0.78 -0.55 8.46 7.21 2hc5A9 ARG 5 HA -0.01 0.23 0.79 -0.75 4.34 4.60 2hc5A9 ARG 5 HB2 0.01 0.04 0.00 -0.04 1.90 1.92 2hc5A9 ARG 5 HB3 0.01 -0.03 0.15 -0.04 1.80 1.89 2hc5A9 ARG 5 HG2 0.01 0.13 -0.13 -0.04 1.67 1.63 2hc5A9 ARG 5 HG3 0.01 -0.09 -0.27 -0.04 1.67 1.28 2hc5A9 ARG 5 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 2hc5A9 ARG 5 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2hc5A9 LEU 6 H -0.11 0.44 -0.02 -0.55 8.37 8.13 2hc5A9 LEU 6 HA -0.05 0.01 0.53 -0.75 4.35 4.09 2hc5A9 LEU 6 HB2 -0.47 0.03 0.23 -0.04 1.64 1.39 2hc5A9 LEU 6 HB3 -0.24 0.04 0.34 -0.04 1.64 1.73 2hc5A9 LEU 6 HG -0.07 -0.09 -0.10 -0.04 1.64 1.35 2hc5A9 LEU 6 HD13 0.01 0.01 0.10 -0.04 0.93 1.00 2hc5A9 LEU 6 HD23 -0.46 0.01 0.04 -0.04 0.89 0.44 2hc5A9 THR 7 H 0.02 0.16 0.30 -0.55 8.28 8.21 2hc5A9 THR 7 HA 0.01 0.12 0.84 -0.75 4.39 4.61 2hc5A9 THR 7 HB 0.02 0.08 -0.16 -0.04 4.32 4.22 2hc5A9 THR 7 HG23 0.03 0.03 0.02 -0.04 1.22 1.25 2hc5A9 THR 8 H 0.05 0.15 0.13 -0.55 8.28 8.05 2hc5A9 THR 8 HA 0.06 0.20 0.92 -0.75 4.39 4.82 2hc5A9 THR 8 HB 0.05 0.13 -0.05 -0.04 4.32 4.42 2hc5A9 THR 8 HG23 0.09 0.00 0.03 -0.04 1.22 1.31 2hc5A9 LEU 9 H 0.09 0.20 0.16 -0.55 8.37 8.27 2hc5A9 LEU 9 HA -0.18 0.25 0.84 -0.75 4.35 4.51 2hc5A9 LEU 9 HB2 0.12 0.03 0.02 -0.04 1.64 1.77 2hc5A9 LEU 9 HB3 -0.30 -0.01 0.15 -0.04 1.64 1.44 2hc5A9 LEU 9 HG 0.05 -0.06 -0.42 -0.04 1.64 1.17 2hc5A9 LEU 9 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 2hc5A9 LEU 9 HD23 0.00 0.06 -0.03 -0.04 0.89 0.88 2hc5A9 GLN 10 H 0.02 0.10 0.05 -0.55 8.47 8.09 2hc5A9 GLN 10 HA 0.34 0.08 0.34 -0.75 4.36 4.36 2hc5A9 GLN 10 HB2 0.10 0.01 0.14 -0.04 2.15 2.36 2hc5A9 GLN 10 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 2hc5A9 GLN 10 HG2 0.06 0.06 -0.00 -0.04 2.40 2.48 2hc5A9 GLN 10 HG3 0.07 -0.01 -0.15 -0.04 2.39 2.26 2hc5A9 GLN 10 HE21 0.21 -0.14 0.12 -0.04 6.97 7.12 2hc5A9 GLN 10 HE22 0.17 0.06 0.01 -0.04 7.69 7.89 2hc5A9 PRO 11 HA -0.10 0.09 0.41 -0.51 4.44 4.33 2hc5A9 PRO 11 HB2 -0.89 0.07 -0.07 -0.04 2.28 1.35 2hc5A9 PRO 11 HB3 -0.18 0.08 0.05 -0.04 2.02 1.94 2hc5A9 PRO 11 HG2 -0.30 0.12 -0.01 -0.04 2.03 1.79 2hc5A9 PRO 11 HG3 -0.08 0.08 0.02 -0.04 2.03 2.01 2hc5A9 PRO 11 HD2 -0.35 0.05 -0.21 -0.04 3.68 3.13 2hc5A9 PRO 11 HD3 -0.08 0.09 0.06 -0.04 3.65 3.69 2hc5A9 VAL 12 H -0.45 0.22 -0.57 -0.55 8.24 6.89 2hc5A9 VAL 12 HA -0.27 0.12 0.37 -0.75 4.13 3.59 2hc5A9 VAL 12 HB -0.68 0.19 0.14 -0.04 2.12 1.73 2hc5A9 VAL 12 HG13 -0.57 -0.00 -0.18 -0.04 0.97 0.17 2hc5A9 VAL 12 HG23 -0.44 -0.00 0.02 -0.04 0.95 0.49 2hc5A9 TRP 13 H -0.17 0.39 -0.01 -0.55 7.97 7.63 2hc5A9 TRP 13 HA 0.12 0.06 0.42 -0.75 4.62 4.47 2hc5A9 TRP 13 HB2 0.02 0.09 0.16 -0.04 3.23 3.46 2hc5A9 TRP 13 HB3 0.07 0.00 0.04 -0.04 3.23 3.30 2hc5A9 TRP 13 HD1 -0.00 -0.11 -0.20 -0.04 7.22 6.88 2hc5A9 TRP 13 HE1 0.03 -0.05 -0.08 -0.04 10.20 10.06 2hc5A9 TRP 13 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 2hc5A9 TRP 13 HZ2 0.04 -0.01 -0.09 -0.04 7.44 7.34 2hc5A9 TRP 13 HZ3 -0.37 0.00 -0.06 -0.04 7.13 6.66 2hc5A9 TRP 13 HH2 -0.21 -0.01 -0.08 -0.04 7.19 6.85 2hc5A9 ASP 14 H 0.14 0.51 -0.18 -0.55 8.40 8.33 2hc5A9 ASP 14 HA 0.14 0.07 0.53 -0.75 4.63 4.61 2hc5A9 ASP 14 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 2hc5A9 ASP 14 HB3 0.02 0.06 0.11 -0.04 2.70 2.86 2hc5A9 ARG 15 H 0.01 0.52 -0.16 -0.55 8.46 8.27 2hc5A9 ARG 15 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2hc5A9 ARG 15 HB2 -0.04 0.12 0.16 -0.04 1.90 2.09 2hc5A9 ARG 15 HB3 -0.05 0.07 0.12 -0.04 1.80 1.90 2hc5A9 ARG 15 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.56 2hc5A9 ARG 15 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.63 2hc5A9 ARG 15 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.14 2hc5A9 ARG 15 HD3 -0.05 0.07 0.04 -0.04 3.22 3.24 2hc5A9 TYR 16 H 0.19 0.34 -0.44 -0.55 8.29 7.83 2hc5A9 TYR 16 HA 0.04 0.06 0.52 -0.75 4.56 4.44 2hc5A9 TYR 16 HB2 0.10 0.06 0.08 -0.04 3.06 3.25 2hc5A9 TYR 16 HB3 0.28 0.15 0.21 -0.04 2.98 3.58 2hc5A9 TYR 16 HD2 0.23 0.04 -0.23 -0.04 7.15 7.14 2hc5A9 TYR 16 HE2 0.18 0.00 -0.02 -0.04 6.85 6.98 2hc5A9 ASP 17 H 0.25 0.59 -0.03 -0.55 8.40 8.66 2hc5A9 ASP 17 HA 0.01 0.02 0.37 -0.75 4.63 4.28 2hc5A9 ASP 17 HB2 0.17 0.03 0.16 -0.04 2.71 3.02 2hc5A9 ASP 17 HB3 0.11 0.08 0.19 -0.04 2.70 3.04 2hc5A9 THR 18 H 0.03 0.49 -0.25 -0.55 8.28 8.00 2hc5A9 THR 18 HA -0.34 0.05 0.38 -0.75 4.39 3.72 2hc5A9 THR 18 HB -0.18 -0.04 0.01 -0.04 4.32 4.07 2hc5A9 THR 18 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.08 2hc5A9 GLN 19 H -0.03 0.33 -0.39 -0.55 8.47 7.84 2hc5A9 GLN 19 HA -0.03 0.02 0.56 -0.75 4.36 4.15 2hc5A9 GLN 19 HB2 -0.02 0.21 0.23 -0.04 2.15 2.53 2hc5A9 GLN 19 HB3 -0.05 0.04 0.20 -0.04 2.02 2.17 2hc5A9 GLN 19 HG2 -0.01 0.00 -0.04 -0.04 2.40 2.31 2hc5A9 GLN 19 HG3 -0.02 -0.06 0.08 -0.04 2.39 2.36 2hc5A9 GLN 19 HE21 -0.00 0.15 0.02 -0.04 6.97 7.09 2hc5A9 GLN 19 HE22 -0.02 -0.08 0.07 -0.04 7.69 7.62 2hc5A9 ILE 20 H -0.12 0.67 -0.09 -0.55 8.25 8.16 2hc5A9 ILE 20 HA -0.10 0.01 0.33 -0.75 4.18 3.67 2hc5A9 ILE 20 HB -0.14 0.20 0.15 -0.04 1.89 2.06 2hc5A9 ILE 20 HG12 -0.88 0.11 0.03 -0.04 1.49 0.72 2hc5A9 ILE 20 HG13 -0.62 -0.08 -0.03 -0.04 1.21 0.44 2hc5A9 ILE 20 HG23 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2hc5A9 ILE 20 HD13 -0.16 -0.02 0.05 -0.04 0.88 0.71 2hc5A9 HIS 21 H 0.22 0.19 -0.97 -0.55 8.41 7.30 2hc5A9 HIS 21 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 2hc5A9 HIS 21 HB2 -0.03 0.25 0.12 -0.04 3.26 3.56 2hc5A9 HIS 21 HB3 -0.02 -0.11 0.03 -0.04 3.20 3.06 2hc5A9 HIS 21 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 2hc5A9 HIS 21 HE1 -0.01 -0.06 -0.10 -0.04 7.75 7.54 2hc5A9 ASN 22 H 0.06 0.71 -0.17 -0.55 8.53 8.59 2hc5A9 ASN 22 HA 0.03 0.05 0.86 -0.75 4.76 4.94 2hc5A9 ASN 22 HB2 0.02 -0.01 0.05 -0.04 2.88 2.91 2hc5A9 ASN 22 HB3 0.02 0.13 0.19 -0.04 2.79 3.08 2hc5A9 ASN 22 HD21 0.01 0.07 -0.03 -0.04 7.03 7.03 2hc5A9 ASN 22 HD22 0.01 -0.07 -0.10 -0.04 7.74 7.54 2hc5A9 GLN 23 H 0.01 0.17 0.16 -0.55 8.47 8.27 2hc5A9 GLN 23 HA 0.02 0.18 0.72 -0.75 4.36 4.52 2hc5A9 GLN 23 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 2hc5A9 GLN 23 HB3 0.02 -0.03 0.23 -0.04 2.02 2.20 2hc5A9 GLN 23 HG2 -0.00 0.19 -0.56 -0.04 2.40 2.00 2hc5A9 GLN 23 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 2hc5A9 GLN 23 HE21 0.01 0.64 0.19 -0.04 6.97 7.76 2hc5A9 GLN 23 HE22 0.03 -0.18 0.07 -0.04 7.69 7.57 2hc5A9 LYS 24 H 0.02 0.10 0.04 -0.55 8.42 8.02 2hc5A9 LYS 24 HA 0.01 0.20 0.55 -0.75 4.32 4.32 2hc5A9 LYS 24 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 2hc5A9 LYS 24 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 2hc5A9 LYS 24 HG2 0.01 0.00 0.20 -0.04 1.46 1.63 2hc5A9 LYS 24 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 2hc5A9 LYS 24 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 2hc5A9 LYS 24 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2hc5A9 LYS 24 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2hc5A9 LYS 24 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2hc5A9 ASP 25 H 0.02 0.07 -0.43 -0.55 8.40 7.52 2hc5A9 ASP 25 HA 0.01 0.17 0.78 -0.75 4.63 4.83 2hc5A9 ASP 25 HB2 0.03 0.06 -0.07 -0.04 2.71 2.68 2hc5A9 ASP 25 HB3 0.02 -0.05 -0.09 -0.04 2.70 2.54 2hc5A9 ASN 26 H 0.01 0.06 -0.07 -0.55 8.53 7.98 2hc5A9 ASN 26 HA 0.06 0.13 0.53 -0.75 4.76 4.72 2hc5A9 ASN 26 HB2 0.04 0.21 -0.18 -0.04 2.88 2.91 2hc5A9 ASN 26 HB3 0.03 -0.09 0.01 -0.04 2.79 2.70 2hc5A9 ASN 26 HD21 0.05 0.10 0.08 -0.04 7.03 7.22 2hc5A9 ASN 26 HD22 0.06 -0.02 0.03 -0.04 7.74 7.78 2hc5A9 ASP 27 H 0.01 0.21 0.05 -0.55 8.40 8.12 2hc5A9 ASP 27 HA -0.07 0.20 0.97 -0.75 4.63 4.97 2hc5A9 ASP 27 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 2hc5A9 ASP 27 HB3 0.00 0.01 0.23 -0.04 2.70 2.91 2hc5A9 ASN 28 H -0.22 0.31 -0.04 -0.55 8.53 8.04 2hc5A9 ASN 28 HA -0.08 0.25 0.80 -0.75 4.76 4.97 2hc5A9 ASN 28 HB2 -0.04 0.01 -0.10 -0.04 2.88 2.72 2hc5A9 ASN 28 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.75 2hc5A9 ASN 28 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2hc5A9 ASN 28 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 2hc5A9 GLU 29 H -0.05 0.16 0.05 -0.55 8.60 8.22 2hc5A9 GLU 29 HA -0.16 0.17 0.47 -0.75 4.29 4.02 2hc5A9 GLU 29 HB2 -0.18 0.02 0.16 -0.04 2.09 2.04 2hc5A9 GLU 29 HB3 -0.07 0.01 0.06 -0.04 1.99 1.96 2hc5A9 GLU 29 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2hc5A9 GLU 29 HG3 0.08 0.03 -0.12 -0.04 2.34 2.30 2hc5A9 VAL 30 H -0.10 0.04 -1.09 -0.55 8.24 6.54 2hc5A9 VAL 30 HA 0.05 0.15 0.53 -0.75 4.13 4.10 2hc5A9 VAL 30 HB 0.03 -0.09 -0.10 -0.04 2.12 1.91 2hc5A9 VAL 30 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.71 2hc5A9 VAL 30 HG23 0.09 0.06 -0.17 -0.04 0.95 0.89 2hc5A9 PRO 31 HA 0.11 -0.02 0.46 -0.51 4.44 4.47 2hc5A9 PRO 31 HB2 0.24 0.02 0.11 -0.04 2.28 2.61 2hc5A9 PRO 31 HB3 0.17 0.02 0.07 -0.04 2.02 2.23 2hc5A9 PRO 31 HG2 0.11 0.04 0.08 -0.04 2.03 2.21 2hc5A9 PRO 31 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 2hc5A9 PRO 31 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 2hc5A9 PRO 31 HD3 0.10 0.20 0.25 -0.04 3.65 4.16 2hc5A9 VAL 32 H 0.18 0.09 0.15 -0.55 8.24 8.12 2hc5A9 VAL 32 HA 0.09 -0.08 0.42 -0.75 4.13 3.81 2hc5A9 VAL 32 HB 0.10 0.32 0.22 -0.04 2.12 2.72 2hc5A9 VAL 32 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 2hc5A9 VAL 32 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2hc5A9 HIS 33 H -0.08 0.17 0.20 -0.55 8.41 8.15 2hc5A9 HIS 33 HA 0.06 0.18 0.59 -0.75 4.63 4.71 2hc5A9 HIS 33 HB2 0.04 0.09 0.20 -0.04 3.26 3.55 2hc5A9 HIS 33 HB3 0.04 0.13 -0.12 -0.04 3.20 3.21 2hc5A9 HIS 33 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.84 2hc5A9 HIS 33 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2hc5A9 GLN 34 H 0.15 0.25 0.09 -0.55 8.47 8.42 2hc5A9 GLN 34 HA 0.06 0.05 0.42 -0.75 4.36 4.14 2hc5A9 GLN 34 HB2 -0.09 0.15 0.41 -0.04 2.15 2.58 2hc5A9 GLN 34 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2hc5A9 GLN 34 HG2 0.06 0.02 0.03 -0.04 2.40 2.46 2hc5A9 GLN 34 HG3 0.06 -0.03 -0.17 -0.04 2.39 2.21 2hc5A9 GLN 34 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 2hc5A9 GLN 34 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2hc5A9 VAL 35 H -0.02 0.44 0.02 -0.55 8.24 8.13 2hc5A9 VAL 35 HA 0.02 -0.08 0.33 -0.75 4.13 3.64 2hc5A9 VAL 35 HB 0.08 0.25 -0.04 -0.04 2.12 2.37 2hc5A9 VAL 35 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 2hc5A9 VAL 35 HG23 0.12 -0.04 -0.38 -0.04 0.95 0.61 2hc5A9 SER 36 H 0.03 0.08 0.17 -0.55 8.46 8.19 2hc5A9 SER 36 HA 0.14 0.30 0.63 -0.75 4.49 4.81 2hc5A9 SER 36 HB2 0.05 0.16 -0.14 -0.04 3.95 3.98 2hc5A9 SER 36 HB3 0.05 -0.09 0.02 -0.04 3.93 3.87 2hc5A9 TYR 37 H 0.21 0.25 0.15 -0.55 8.29 8.35 2hc5A9 TYR 37 HA -0.15 0.11 0.29 -0.75 4.56 4.06 2hc5A9 TYR 37 HB2 -0.32 0.09 0.14 -0.04 3.06 2.92 2hc5A9 TYR 37 HB3 -0.14 -0.04 0.15 -0.04 2.98 2.92 2hc5A9 TYR 37 HD2 -0.69 -0.01 -0.06 -0.04 7.15 6.35 2hc5A9 TYR 37 HE2 -0.25 0.03 -0.06 -0.04 6.85 6.53 2hc5A9 THR 38 H 0.06 0.11 -0.14 -0.55 8.28 7.76 2hc5A9 THR 38 HA -0.20 0.12 0.37 -0.75 4.39 3.92 2hc5A9 THR 38 HB -0.04 0.07 0.02 -0.04 4.32 4.32 2hc5A9 THR 38 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 2hc5A9 ASN 39 H -0.04 0.14 -0.32 -0.55 8.53 7.76 2hc5A9 ASN 39 HA -0.06 0.08 0.34 -0.75 4.76 4.36 2hc5A9 ASN 39 HB2 -0.01 -0.09 0.23 -0.04 2.88 2.97 2hc5A9 ASN 39 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.78 2hc5A9 ASN 39 HD21 -0.04 0.07 0.07 -0.04 7.03 7.08 2hc5A9 ASN 39 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2hc5A9 LEU 40 H -0.14 0.40 -0.18 -0.55 8.37 7.90 2hc5A9 LEU 40 HA -0.40 0.03 0.37 -0.75 4.35 3.60 2hc5A9 LEU 40 HB2 -0.26 0.17 0.10 -0.04 1.64 1.61 2hc5A9 LEU 40 HB3 -0.37 -0.00 -0.08 -0.04 1.64 1.14 2hc5A9 LEU 40 HG -0.45 -0.03 -0.02 -0.04 1.64 1.10 2hc5A9 LEU 40 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 2hc5A9 LEU 40 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 2hc5A9 ALA 41 H -0.30 0.33 -0.22 -0.55 8.40 7.67 2hc5A9 ALA 41 HA -0.19 0.03 0.35 -0.75 4.34 3.77 2hc5A9 ALA 41 HB3 -0.23 0.05 0.09 -0.04 1.41 1.28 2hc5A9 GLU 42 H -0.12 0.33 -0.29 -0.55 8.60 7.97 2hc5A9 GLU 42 HA -0.04 0.05 0.46 -0.75 4.29 4.01 2hc5A9 GLU 42 HB2 -0.05 0.12 0.20 -0.04 2.09 2.32 2hc5A9 GLU 42 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2hc5A9 GLU 42 HG2 -0.07 0.36 0.05 -0.04 2.34 2.63 2hc5A9 GLU 42 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.14 2hc5A9 MET 43 H -0.07 0.60 -0.04 -0.55 8.47 8.41 2hc5A9 MET 43 HA 0.04 0.06 0.43 -0.75 4.52 4.29 2hc5A9 MET 43 HB2 0.13 0.07 0.12 -0.04 2.15 2.44 2hc5A9 MET 43 HB3 0.56 -0.02 -0.06 -0.04 2.03 2.47 2hc5A9 MET 43 HG2 -0.37 -0.00 -0.04 -0.04 2.63 2.18 2hc5A9 MET 43 HG3 -0.38 0.00 -0.02 -0.04 2.56 2.12 2hc5A9 MET 43 HE3 0.11 -0.04 -0.19 -0.04 2.10 1.94 2hc5A9 VAL 44 H -0.10 0.66 -0.09 -0.55 8.24 8.16 2hc5A9 VAL 44 HA -0.04 -0.00 0.35 -0.75 4.13 3.68 2hc5A9 VAL 44 HB -0.10 0.07 0.11 -0.04 2.12 2.16 2hc5A9 VAL 44 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.86 2hc5A9 VAL 44 HG23 -0.33 0.04 -0.07 -0.04 0.95 0.55 2hc5A9 GLY 45 H -0.00 0.43 -0.30 -0.55 8.43 8.00 2hc5A9 GLY 45 HA2 0.06 0.03 0.36 -0.51 4.01 3.94 2hc5A9 GLY 45 HA3 0.03 0.10 0.31 -0.51 4.01 3.94 2hc5A9 GLU 46 H 0.06 0.36 -0.18 -0.55 8.60 8.30 2hc5A9 GLU 46 HA 0.07 0.05 0.46 -0.75 4.29 4.11 2hc5A9 GLU 46 HB2 0.10 0.00 0.05 -0.04 2.09 2.20 2hc5A9 GLU 46 HB3 0.08 0.01 0.09 -0.04 1.99 2.13 2hc5A9 GLU 46 HG2 0.10 0.09 0.26 -0.04 2.34 2.75 2hc5A9 GLU 46 HG3 0.21 0.01 -0.03 -0.04 2.34 2.49 2hc5A9 MET 47 H 0.12 0.63 -0.15 -0.55 8.47 8.53 2hc5A9 MET 47 HA 0.10 -0.01 0.43 -0.75 4.52 4.29 2hc5A9 MET 47 HB2 -0.03 0.18 0.14 -0.04 2.15 2.40 2hc5A9 MET 47 HB3 -0.00 -0.07 -0.05 -0.04 2.03 1.86 2hc5A9 MET 47 HG2 0.25 0.22 0.01 -0.04 2.63 3.07 2hc5A9 MET 47 HG3 0.28 -0.10 -0.12 -0.04 2.56 2.58 2hc5A9 MET 47 HE3 0.09 0.01 -0.06 -0.04 2.10 2.09 2hc5A9 ASN 48 H 0.15 0.49 -0.26 -0.55 8.53 8.38 2hc5A9 ASN 48 HA 0.24 0.08 0.35 -0.75 4.76 4.68 2hc5A9 ASN 48 HB2 0.11 0.18 0.20 -0.04 2.88 3.33 2hc5A9 ASN 48 HB3 0.13 -0.04 0.03 -0.04 2.79 2.86 2hc5A9 ASN 48 HD21 0.14 -0.08 -0.08 -0.04 7.03 6.97 2hc5A9 ASN 48 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 2hc5A9 LYS 49 H 0.08 0.42 -0.12 -0.55 8.42 8.25 2hc5A9 LYS 49 HA 0.04 -0.00 0.26 -0.75 4.32 3.86 2hc5A9 LYS 49 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 2hc5A9 LYS 49 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 2hc5A9 LYS 49 HG2 0.05 0.26 0.14 -0.04 1.46 1.87 2hc5A9 LYS 49 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 2hc5A9 LYS 49 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2hc5A9 LYS 49 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2hc5A9 LYS 49 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2hc5A9 LYS 49 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2hc5A9 LEU 50 H 0.06 0.42 -0.38 -0.55 8.37 7.93 2hc5A9 LEU 50 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2hc5A9 LEU 50 HB2 0.04 0.12 0.15 -0.04 1.64 1.90 2hc5A9 LEU 50 HB3 -0.01 -0.10 0.01 -0.04 1.64 1.51 2hc5A9 LEU 50 HG 0.04 0.36 0.07 -0.04 1.64 2.08 2hc5A9 LEU 50 HD13 -0.02 -0.05 -0.06 -0.04 0.93 0.76 2hc5A9 LEU 50 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2hc5A9 LEU 51 H 0.05 0.47 -0.13 -0.55 8.37 8.21 2hc5A9 LEU 51 HA -0.07 0.15 0.79 -0.75 4.35 4.47 2hc5A9 LEU 51 HB2 -0.03 -0.15 0.18 -0.04 1.64 1.59 2hc5A9 LEU 51 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 2hc5A9 LEU 51 HG 0.12 0.18 0.09 -0.04 1.64 1.98 2hc5A9 LEU 51 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 2hc5A9 LEU 51 HD23 0.17 -0.06 -0.04 -0.04 0.89 0.93 2hc5A9 GLU 52 H -0.02 0.26 -0.41 -0.55 8.60 7.89 2hc5A9 GLU 52 HA -0.10 0.02 0.49 -0.75 4.29 3.94 2hc5A9 GLU 52 HB2 -0.00 0.20 0.14 -0.04 2.09 2.39 2hc5A9 GLU 52 HB3 -0.01 -0.06 -0.05 -0.04 1.99 1.84 2hc5A9 GLU 52 HG2 0.05 0.19 -0.19 -0.04 2.34 2.34 2hc5A9 GLU 52 HG3 0.04 -0.08 -0.08 -0.04 2.34 2.17 2hc5A9 PRO 53 HA -0.06 0.10 0.46 -0.51 4.44 4.43 2hc5A9 PRO 53 HB2 -0.04 -0.08 0.05 -0.04 2.28 2.18 2hc5A9 PRO 53 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.03 2hc5A9 PRO 53 HG2 -0.07 0.00 -0.10 -0.04 2.03 1.83 2hc5A9 PRO 53 HG3 -0.03 0.01 0.03 -0.04 2.03 2.01 2hc5A9 PRO 53 HD2 -0.06 0.12 -0.17 -0.04 3.68 3.53 2hc5A9 PRO 53 HD3 -0.03 0.14 0.08 -0.04 3.65 3.81 2hc5A9 SER 54 H -0.21 0.23 -1.01 -0.55 8.46 6.93 2hc5A9 SER 54 HA -0.13 0.33 0.76 -0.75 4.49 4.70 2hc5A9 SER 54 HB2 -0.17 -0.02 0.10 -0.04 3.95 3.82 2hc5A9 SER 54 HB3 -0.14 0.20 0.16 -0.04 3.93 4.11 2hc5A9 GLN 55 H -0.06 0.38 0.19 -0.55 8.47 8.43 2hc5A9 GLN 55 HA 0.07 0.12 0.31 -0.75 4.36 4.12 2hc5A9 GLN 55 HB2 0.01 0.08 -0.20 -0.04 2.15 1.99 2hc5A9 GLN 55 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 2hc5A9 GLN 55 HG2 -0.01 -0.02 -0.30 -0.04 2.40 2.02 2hc5A9 GLN 55 HG3 0.01 -0.02 -0.18 -0.04 2.39 2.16 2hc5A9 GLN 55 HE21 0.01 -0.05 0.07 -0.04 6.97 6.97 2hc5A9 GLN 55 HE22 0.02 -0.06 0.03 -0.04 7.69 7.65 2hc5A9 VAL 56 H -0.03 0.20 -0.11 -0.55 8.24 7.75 2hc5A9 VAL 56 HA 0.05 0.03 0.36 -0.75 4.13 3.81 2hc5A9 VAL 56 HB 0.04 -0.08 -0.05 -0.04 2.12 1.99 2hc5A9 VAL 56 HG13 0.03 0.04 -0.19 -0.04 0.97 0.80 2hc5A9 VAL 56 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2hc5A9 HIS 57 H -0.09 0.25 -0.40 -0.55 8.41 7.62 2hc5A9 HIS 57 HA 0.01 0.18 0.28 -0.75 4.63 4.35 2hc5A9 HIS 57 HB2 -0.00 0.02 -0.24 -0.04 3.26 3.01 2hc5A9 HIS 57 HB3 -0.00 -0.07 0.21 -0.04 3.20 3.29 2hc5A9 HIS 57 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.91 2hc5A9 HIS 57 HE1 0.01 -0.09 0.05 -0.04 7.75 7.68 2hc5A9 LEU 58 H 0.01 0.08 -0.17 -0.55 8.37 7.74 2hc5A9 LEU 58 HA -0.07 0.07 0.45 -0.75 4.35 4.04 2hc5A9 LEU 58 HB2 0.01 -0.08 -0.05 -0.04 1.64 1.48 2hc5A9 LEU 58 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 2hc5A9 LEU 58 HG -0.70 0.08 -0.25 -0.04 1.64 0.72 2hc5A9 LEU 58 HD13 -0.04 0.03 -0.22 -0.04 0.93 0.66 2hc5A9 LEU 58 HD23 0.22 -0.02 -0.11 -0.04 0.89 0.94 2hc5A9 LYS 59 H -0.19 0.64 0.39 -0.55 8.42 8.70 2hc5A9 LYS 59 HA -0.06 0.15 0.83 -0.75 4.32 4.50 2hc5A9 LYS 59 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 2hc5A9 LYS 59 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 2hc5A9 LYS 59 HG2 0.04 -0.02 -0.07 -0.04 1.46 1.36 2hc5A9 LYS 59 HG3 0.01 0.22 -0.09 -0.04 1.46 1.56 2hc5A9 LYS 59 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 2hc5A9 LYS 59 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2hc5A9 LYS 59 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.98 2hc5A9 LYS 59 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2hc5A9 PHE 60 H 0.15 0.23 0.15 -0.55 8.34 8.31 2hc5A9 PHE 60 HA 0.09 0.39 1.06 -0.75 4.62 5.41 2hc5A9 PHE 60 HB2 0.09 -0.00 0.05 -0.04 3.15 3.24 2hc5A9 PHE 60 HB3 0.07 -0.05 -0.11 -0.04 3.06 2.93 2hc5A9 PHE 60 HD2 0.17 0.02 -0.18 -0.04 7.28 7.24 2hc5A9 PHE 60 HE2 0.17 0.03 -0.21 -0.04 7.38 7.33 2hc5A9 PHE 60 HZ 0.31 -0.03 -0.16 -0.04 7.32 7.40 2hc5A9 GLU 61 H 0.18 0.59 0.28 -0.55 8.60 9.10 2hc5A9 GLU 61 HA 0.09 0.18 0.98 -0.75 4.29 4.79 2hc5A9 GLU 61 HB2 0.15 0.02 0.06 -0.04 2.09 2.27 2hc5A9 GLU 61 HB3 0.40 0.02 -0.12 -0.04 1.99 2.25 2hc5A9 GLU 61 HG2 0.10 0.04 -0.19 -0.04 2.34 2.25 2hc5A9 GLU 61 HG3 0.14 0.01 -0.07 -0.04 2.34 2.37 2hc5A9 LEU 62 H -0.04 0.19 0.11 -0.55 8.37 8.07 2hc5A9 LEU 62 HA -0.06 0.24 0.86 -0.75 4.35 4.63 2hc5A9 LEU 62 HB2 -0.15 -0.02 -0.02 -0.04 1.64 1.40 2hc5A9 LEU 62 HB3 -0.16 -0.00 0.14 -0.04 1.64 1.58 2hc5A9 LEU 62 HG -0.10 -0.01 -0.34 -0.04 1.64 1.15 2hc5A9 LEU 62 HD13 -0.03 0.07 -0.24 -0.04 0.93 0.69 2hc5A9 LEU 62 HD23 -0.27 -0.02 -0.08 -0.04 0.89 0.48 2hc5A9 HIS 63 H -0.15 0.62 0.34 -0.55 8.41 8.67 2hc5A9 HIS 63 HA -0.12 0.16 0.92 -0.75 4.63 4.83 2hc5A9 HIS 63 HB2 -0.25 -0.01 0.01 -0.04 3.26 2.97 2hc5A9 HIS 63 HB3 -0.17 0.06 0.02 -0.04 3.20 3.06 2hc5A9 HIS 63 HD2 -0.03 -0.08 -0.54 -0.04 6.97 6.28 2hc5A9 HIS 63 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 2hc5A9 ASP 64 H -0.05 0.13 0.14 -0.55 8.40 8.07 2hc5A9 ASP 64 HA -0.01 0.04 0.53 -0.75 4.63 4.44 2hc5A9 ASP 64 HB2 0.06 0.16 0.02 -0.04 2.71 2.91 2hc5A9 ASP 64 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2hc5A9 LYS 65 H 0.08 0.90 -0.07 -0.55 8.42 8.78 2hc5A9 LYS 65 HA 0.09 0.16 0.65 -0.75 4.32 4.47 2hc5A9 LYS 65 HB2 0.33 0.11 -0.21 -0.04 1.87 2.06 2hc5A9 LYS 65 HB3 0.17 -0.12 0.00 -0.04 1.79 1.80 2hc5A9 LYS 65 HG2 0.09 -0.07 0.04 -0.04 1.46 1.48 2hc5A9 LYS 65 HG3 0.12 0.06 0.02 -0.04 1.46 1.62 2hc5A9 LYS 65 HD2 0.14 0.05 -0.05 -0.04 1.69 1.79 2hc5A9 LYS 65 HD3 0.11 -0.06 -0.02 -0.04 1.68 1.68 2hc5A9 LYS 65 HE2 0.04 -0.03 0.01 -0.04 2.99 2.96 2hc5A9 LYS 65 HE3 0.05 0.03 -0.01 -0.04 2.99 3.01 2hc5A9 LEU 66 H 0.05 0.20 -0.06 -0.55 8.37 8.01 2hc5A9 LEU 66 HA 0.03 0.06 0.38 -0.75 4.35 4.07 2hc5A9 LEU 66 HB2 0.04 -0.01 -0.20 -0.04 1.64 1.43 2hc5A9 LEU 66 HB3 0.04 -0.07 0.35 -0.04 1.64 1.93 2hc5A9 LEU 66 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2hc5A9 LEU 66 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2hc5A9 LEU 66 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 2hc5A9 ASN 67 H 0.05 0.28 0.44 -0.55 8.53 8.76 2hc5A9 ASN 67 HA 0.06 0.20 0.91 -0.75 4.76 5.17 2hc5A9 ASN 67 HB2 0.03 0.00 0.02 -0.04 2.88 2.89 2hc5A9 ASN 67 HB3 0.03 -0.00 0.11 -0.04 2.79 2.89 2hc5A9 ASN 67 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2hc5A9 ASN 67 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2hc5A9 GLU 68 H 0.06 0.27 0.18 -0.55 8.60 8.56 2hc5A9 GLU 68 HA -0.09 0.13 0.56 -0.75 4.29 4.13 2hc5A9 GLU 68 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 2hc5A9 GLU 68 HB3 0.02 -0.03 0.08 -0.04 1.99 2.01 2hc5A9 GLU 68 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2hc5A9 GLU 68 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2hc5A9 TYR 69 H -0.34 0.22 0.14 -0.55 8.29 7.76 2hc5A9 TYR 69 HA -0.07 0.08 0.50 -0.75 4.56 4.31 2hc5A9 TYR 69 HB2 -0.03 0.03 -0.14 -0.04 3.06 2.88 2hc5A9 TYR 69 HB3 0.00 0.08 -0.10 -0.04 2.98 2.92 2hc5A9 TYR 69 HD2 -0.00 0.11 -0.24 -0.04 7.15 6.98 2hc5A9 TYR 69 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 2hc5A9 TYR 70 H -0.32 0.73 0.23 -0.55 8.29 8.39 2hc5A9 TYR 70 HA -0.02 0.16 1.00 -0.75 4.56 4.95 2hc5A9 TYR 70 HB2 0.04 0.19 -0.39 -0.04 3.06 2.85 2hc5A9 TYR 70 HB3 0.01 -0.11 -0.21 -0.04 2.98 2.62 2hc5A9 TYR 70 HD2 0.05 -0.05 -0.47 -0.04 7.15 6.63 2hc5A9 TYR 70 HE2 0.04 -0.02 -0.19 -0.04 6.85 6.64 2hc5A9 VAL 71 H 0.20 0.68 0.22 -0.55 8.24 8.79 2hc5A9 VAL 71 HA 0.04 0.19 0.81 -0.75 4.13 4.42 2hc5A9 VAL 71 HB 0.07 -0.02 0.11 -0.04 2.12 2.25 2hc5A9 VAL 71 HG13 0.12 0.00 -0.27 -0.04 0.97 0.78 2hc5A9 VAL 71 HG23 -0.72 -0.00 -0.12 -0.04 0.95 0.07 2hc5A9 LYS 72 H 0.18 0.90 0.39 -0.55 8.42 9.33 2hc5A9 LYS 72 HA 0.22 0.11 0.86 -0.75 4.32 4.76 2hc5A9 LYS 72 HB2 0.14 -0.08 0.24 -0.04 1.87 2.12 2hc5A9 LYS 72 HB3 0.10 0.01 -0.01 -0.04 1.79 1.85 2hc5A9 LYS 72 HG2 0.37 -0.01 -0.06 -0.04 1.46 1.72 2hc5A9 LYS 72 HG3 0.15 0.08 0.04 -0.04 1.46 1.69 2hc5A9 LYS 72 HD2 -0.18 -0.01 -0.07 -0.04 1.69 1.39 2hc5A9 LYS 72 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.42 2hc5A9 LYS 72 HE2 -0.12 0.00 -0.06 -0.04 2.99 2.77 2hc5A9 LYS 72 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 2hc5A9 VAL 73 H 0.14 0.82 0.41 -0.55 8.24 9.06 2hc5A9 VAL 73 HA 0.00 0.20 0.80 -0.75 4.13 4.38 2hc5A9 VAL 73 HB 0.13 -0.11 0.27 -0.04 2.12 2.37 2hc5A9 VAL 73 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 2hc5A9 VAL 73 HG23 0.32 0.02 -0.07 -0.04 0.95 1.18 2hc5A9 ILE 74 H -0.17 0.91 0.34 -0.55 8.25 8.77 2hc5A9 ILE 74 HA -0.02 0.19 1.01 -0.75 4.18 4.61 2hc5A9 ILE 74 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 2hc5A9 ILE 74 HG12 -0.00 -0.04 -0.33 -0.04 1.49 1.08 2hc5A9 ILE 74 HG13 0.01 0.06 -0.38 -0.04 1.21 0.86 2hc5A9 ILE 74 HG23 -0.01 0.01 -0.33 -0.04 0.93 0.56 2hc5A9 ILE 74 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 2hc5A9 GLU 75 H -0.01 0.36 0.27 -0.55 8.60 8.68 2hc5A9 GLU 75 HA -0.01 0.11 0.60 -0.75 4.29 4.25 2hc5A9 GLU 75 HB2 0.04 0.00 0.11 -0.04 2.09 2.21 2hc5A9 GLU 75 HB3 0.02 -0.08 0.14 -0.04 1.99 2.03 2hc5A9 GLU 75 HG2 0.06 0.08 0.07 -0.04 2.34 2.50 2hc5A9 GLU 75 HG3 0.07 0.01 0.02 -0.04 2.34 2.40 2hc5A9 ASP 76 H 0.02 0.37 0.20 -0.55 8.40 8.45 2hc5A9 ASP 76 HA 0.00 0.06 0.30 -0.75 4.63 4.23 2hc5A9 ASP 76 HB2 0.07 0.38 0.28 -0.04 2.71 3.40 2hc5A9 ASP 76 HB3 0.06 0.06 0.16 -0.04 2.70 2.95 2hc5A9 SER 77 H 0.03 0.10 -0.01 -0.55 8.46 8.03 2hc5A9 SER 77 HA 0.01 0.13 0.29 -0.75 4.49 4.16 2hc5A9 SER 77 HB2 0.03 0.09 0.11 -0.04 3.95 4.13 2hc5A9 SER 77 HB3 0.02 -0.11 0.10 -0.04 3.93 3.90 2hc5A9 THR 78 H 0.01 -0.02 -0.13 -0.55 8.28 7.59 2hc5A9 THR 78 HA 0.00 0.10 0.42 -0.75 4.39 4.16 2hc5A9 THR 78 HB -0.00 0.02 -0.05 -0.04 4.32 4.25 2hc5A9 THR 78 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 2hc5A9 ASN 79 H 0.00 0.21 -0.47 -0.55 8.53 7.73 2hc5A9 ASN 79 HA -0.01 0.10 0.26 -0.75 4.76 4.36 2hc5A9 ASN 79 HB2 -0.01 0.15 -0.16 -0.04 2.88 2.82 2hc5A9 ASN 79 HB3 -0.01 0.10 0.10 -0.04 2.79 2.94 2hc5A9 ASN 79 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.95 2hc5A9 ASN 79 HD22 -0.01 0.00 0.05 -0.04 7.74 7.75 2hc5A9 GLU 80 H -0.01 0.12 -0.08 -0.55 8.60 8.08 2hc5A9 GLU 80 HA -0.01 0.18 0.62 -0.75 4.29 4.32 2hc5A9 GLU 80 HB2 -0.02 -0.03 -0.00 -0.04 2.09 2.00 2hc5A9 GLU 80 HB3 -0.01 0.18 -0.21 -0.04 1.99 1.90 2hc5A9 GLU 80 HG2 -0.01 -0.07 -0.23 -0.04 2.34 1.99 2hc5A9 GLU 80 HG3 -0.02 -0.08 -0.42 -0.04 2.34 1.78 2hc5A9 VAL 81 H -0.01 0.19 0.04 -0.55 8.24 7.91 2hc5A9 VAL 81 HA -0.00 0.24 0.80 -0.75 4.13 4.42 2hc5A9 VAL 81 HB -0.00 -0.00 0.13 -0.04 2.12 2.20 2hc5A9 VAL 81 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 2hc5A9 VAL 81 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2hc5A9 ILE 82 H -0.00 0.40 0.34 -0.55 8.25 8.43 2hc5A9 ILE 82 HA -0.06 0.09 0.39 -0.75 4.18 3.84 2hc5A9 ILE 82 HB -0.11 -0.02 0.05 -0.04 1.89 1.78 2hc5A9 ILE 82 HG12 0.04 0.06 0.08 -0.04 1.49 1.63 2hc5A9 ILE 82 HG13 0.04 0.03 -0.08 -0.04 1.21 1.15 2hc5A9 ILE 82 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.88 2hc5A9 ILE 82 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.93 2hc5A9 ARG 83 H -0.00 0.32 0.00 -0.55 8.46 8.23 2hc5A9 ARG 83 HA -0.10 0.15 0.70 -0.75 4.34 4.33 2hc5A9 ARG 83 HB2 -0.09 -0.06 -0.20 -0.04 1.90 1.50 2hc5A9 ARG 83 HB3 0.06 -0.04 -0.08 -0.04 1.80 1.70 2hc5A9 ARG 83 HG2 -0.33 -0.04 -0.06 -0.04 1.67 1.20 2hc5A9 ARG 83 HG3 -0.14 0.00 0.01 -0.04 1.67 1.49 2hc5A9 ARG 83 HD2 -0.32 0.39 0.23 -0.04 3.22 3.48 2hc5A9 ARG 83 HD3 -0.91 -0.09 -0.10 -0.04 3.22 2.08 2hc5A9 GLU 84 H -0.06 0.23 0.04 -0.55 8.60 8.27 2hc5A9 GLU 84 HA 0.09 0.23 0.99 -0.75 4.29 4.85 2hc5A9 GLU 84 HB2 -0.23 0.00 0.13 -0.04 2.09 1.95 2hc5A9 GLU 84 HB3 -0.51 0.01 -0.07 -0.04 1.99 1.37 2hc5A9 GLU 84 HG2 0.11 0.01 -0.10 -0.04 2.34 2.31 2hc5A9 GLU 84 HG3 -0.03 -0.00 -0.25 -0.04 2.34 2.02 2hc5A9 ILE 85 H 0.15 0.68 0.14 -0.55 8.25 8.67 2hc5A9 ILE 85 HA 0.08 0.18 0.59 -0.75 4.18 4.28 2hc5A9 ILE 85 HB 0.28 -0.03 0.12 -0.04 1.89 2.21 2hc5A9 ILE 85 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 2hc5A9 ILE 85 HG13 0.06 -0.04 -0.18 -0.04 1.21 1.02 2hc5A9 ILE 85 HG23 0.28 0.03 -0.25 -0.04 0.93 0.94 2hc5A9 ILE 85 HD13 -0.41 0.00 -0.08 -0.04 0.88 0.36 2hc5A9 PRO 86 HA 0.14 0.12 0.50 -0.51 4.44 4.69 2hc5A9 PRO 86 HB2 0.06 -0.08 0.00 -0.04 2.28 2.22 2hc5A9 PRO 86 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2hc5A9 PRO 86 HG2 0.11 -0.07 -0.00 -0.04 2.03 2.03 2hc5A9 PRO 86 HG3 0.03 0.11 0.05 -0.04 2.03 2.19 2hc5A9 PRO 86 HD2 0.11 0.07 0.25 -0.04 3.68 4.06 2hc5A9 PRO 86 HD3 -0.02 0.37 0.25 -0.04 3.65 4.21 2hc5A9 PRO 87 HA 0.09 0.07 0.35 -0.51 4.44 4.44 2hc5A9 PRO 87 HB2 -0.03 0.08 0.01 -0.04 2.28 2.30 2hc5A9 PRO 87 HB3 -0.12 0.06 0.14 -0.04 2.02 2.06 2hc5A9 PRO 87 HG2 -0.08 -0.00 0.14 -0.04 2.03 2.05 2hc5A9 PRO 87 HG3 -0.34 0.06 0.17 -0.04 2.03 1.88 2hc5A9 PRO 87 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2hc5A9 PRO 87 HD3 -0.02 0.49 0.29 -0.04 3.65 4.36 2hc5A9 LYS 88 H 0.07 0.16 -0.22 -0.55 8.42 7.87 2hc5A9 LYS 88 HA 0.11 0.15 0.46 -0.75 4.32 4.29 2hc5A9 LYS 88 HB2 0.07 0.08 0.18 -0.04 1.87 2.15 2hc5A9 LYS 88 HB3 0.05 0.01 0.08 -0.04 1.79 1.89 2hc5A9 LYS 88 HG2 0.05 -0.10 -0.02 -0.04 1.46 1.35 2hc5A9 LYS 88 HG3 0.07 0.06 -0.18 -0.04 1.46 1.36 2hc5A9 LYS 88 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2hc5A9 LYS 88 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2hc5A9 LYS 88 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2hc5A9 LYS 88 HE3 0.04 0.02 0.05 -0.04 2.99 3.05 2hc5A9 ARG 89 H 0.21 0.40 -0.66 -0.55 8.46 7.86 2hc5A9 ARG 89 HA 0.21 0.21 0.82 -0.75 4.34 4.83 2hc5A9 ARG 89 HB2 0.23 0.10 0.02 -0.04 1.90 2.21 2hc5A9 ARG 89 HB3 0.39 -0.03 0.10 -0.04 1.80 2.22 2hc5A9 ARG 89 HG2 0.12 -0.09 -0.32 -0.04 1.67 1.35 2hc5A9 ARG 89 HG3 0.15 0.01 -0.01 -0.04 1.67 1.78 2hc5A9 ARG 89 HD2 0.17 -0.03 0.05 -0.04 3.22 3.38 2hc5A9 ARG 89 HD3 0.11 0.14 0.09 -0.04 3.22 3.52 2hc5A9 TRP 90 H 0.38 0.30 -0.10 -0.55 7.97 8.01 2hc5A9 TRP 90 HA 0.18 0.07 0.35 -0.75 4.62 4.46 2hc5A9 TRP 90 HB2 0.08 0.04 0.00 -0.04 3.23 3.31 2hc5A9 TRP 90 HB3 0.08 0.16 0.14 -0.04 3.23 3.57 2hc5A9 TRP 90 HD1 -0.00 0.02 -0.18 -0.04 7.22 7.02 2hc5A9 TRP 90 HE1 -0.19 0.00 -0.08 -0.04 10.20 9.89 2hc5A9 TRP 90 HE3 0.00 0.02 -0.05 -0.04 7.59 7.53 2hc5A9 TRP 90 HZ2 -0.09 0.02 -0.25 -0.04 7.44 7.08 2hc5A9 TRP 90 HZ3 -0.21 0.02 -0.10 -0.04 7.13 6.80 2hc5A9 TRP 90 HH2 -0.47 0.04 -0.13 -0.04 7.19 6.59 2hc5A9 LEU 91 H 0.26 0.20 -0.17 -0.55 8.37 8.12 2hc5A9 LEU 91 HA 0.07 0.09 0.26 -0.75 4.35 4.02 2hc5A9 LEU 91 HB2 0.14 0.01 -0.00 -0.04 1.64 1.74 2hc5A9 LEU 91 HB3 0.13 0.09 -0.05 -0.04 1.64 1.77 2hc5A9 LEU 91 HG 0.22 -0.05 -0.07 -0.04 1.64 1.70 2hc5A9 LEU 91 HD13 0.18 0.01 -0.01 -0.04 0.93 1.06 2hc5A9 LEU 91 HD23 0.14 0.05 -0.08 -0.04 0.89 0.96 2hc5A9 ASP 92 H 0.17 0.14 -0.31 -0.55 8.40 7.85 2hc5A9 ASP 92 HA 0.07 0.07 0.36 -0.75 4.63 4.38 2hc5A9 ASP 92 HB2 0.30 0.09 0.04 -0.04 2.71 3.09 2hc5A9 ASP 92 HB3 0.01 0.02 -0.01 -0.04 2.70 2.69 2hc5A9 PHE 93 H 0.32 0.29 -0.35 -0.55 8.34 8.05 2hc5A9 PHE 93 HA -0.06 0.03 0.41 -0.75 4.62 4.24 2hc5A9 PHE 93 HB2 -0.35 0.03 0.08 -0.04 3.15 2.87 2hc5A9 PHE 93 HB3 -0.45 0.13 0.16 -0.04 3.06 2.85 2hc5A9 PHE 93 HD2 -1.02 0.02 -0.09 -0.04 7.28 6.15 2hc5A9 PHE 93 HE2 -0.71 -0.00 -0.10 -0.04 7.38 6.52 2hc5A9 PHE 93 HZ 0.00 0.01 -0.09 -0.04 7.32 7.20 2hc5A9 TYR 94 H -0.32 0.73 -0.04 -0.55 8.29 8.11 2hc5A9 TYR 94 HA -0.66 -0.02 0.32 -0.75 4.56 3.45 2hc5A9 TYR 94 HB2 -0.91 -0.03 0.05 -0.04 3.06 2.13 2hc5A9 TYR 94 HB3 -0.32 0.12 0.13 -0.04 2.98 2.87 2hc5A9 TYR 94 HD2 -0.13 0.05 -0.03 -0.04 7.15 7.00 2hc5A9 TYR 94 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 2hc5A9 ALA 95 H -0.10 0.64 -0.21 -0.55 8.40 8.18 2hc5A9 ALA 95 HA -0.27 0.03 0.42 -0.75 4.34 3.76 2hc5A9 ALA 95 HB3 -0.04 0.02 0.08 -0.04 1.41 1.44 2hc5A9 ALA 96 H -0.16 0.58 -0.11 -0.55 8.40 8.16 2hc5A9 ALA 96 HA -0.11 0.01 0.32 -0.75 4.34 3.81 2hc5A9 ALA 96 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 2hc5A9 MET 97 H -0.53 0.77 -0.13 -0.55 8.47 8.03 2hc5A9 MET 97 HA -0.37 -0.05 0.41 -0.75 4.52 3.75 2hc5A9 MET 97 HB2 -1.33 0.08 0.07 -0.04 2.15 0.92 2hc5A9 MET 97 HB3 -0.63 0.10 0.11 -0.04 2.03 1.57 2hc5A9 MET 97 HG2 -0.35 -0.08 0.04 -0.04 2.63 2.20 2hc5A9 MET 97 HG3 -0.46 -0.00 -0.04 -0.04 2.56 2.02 2hc5A9 MET 97 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2hc5A9 THR 98 H -0.40 0.57 -0.17 -0.55 8.28 7.73 2hc5A9 THR 98 HA -0.18 -0.01 0.35 -0.75 4.39 3.80 2hc5A9 THR 98 HB -0.24 -0.03 0.05 -0.04 4.32 4.06 2hc5A9 THR 98 HG23 -0.49 0.01 0.03 -0.04 1.22 0.72 2hc5A9 GLU 99 H -0.15 0.39 -0.36 -0.55 8.60 7.94 2hc5A9 GLU 99 HA -0.01 0.05 0.51 -0.75 4.29 4.09 2hc5A9 GLU 99 HB2 -0.04 0.13 0.11 -0.04 2.09 2.25 2hc5A9 GLU 99 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2hc5A9 GLU 99 HG2 -0.06 -0.09 0.02 -0.04 2.34 2.16 2hc5A9 GLU 99 HG3 -0.10 0.51 0.10 -0.04 2.34 2.80 2hc5A9 PHE 100 H 0.05 0.37 -0.24 -0.55 8.34 7.97 2hc5A9 PHE 100 HA -0.02 0.11 0.61 -0.75 4.62 4.57 2hc5A9 PHE 100 HB2 -0.07 0.02 0.05 -0.04 3.15 3.10 2hc5A9 PHE 100 HB3 -0.09 0.06 0.19 -0.04 3.06 3.18 2hc5A9 PHE 100 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 2hc5A9 PHE 100 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 2hc5A9 PHE 100 HZ 0.15 -0.02 -0.01 -0.04 7.32 7.40 2hc5A9 LEU 101 H 0.06 0.79 0.21 -0.55 8.37 8.88 2hc5A9 LEU 101 HA 0.12 0.04 0.44 -0.75 4.35 4.19 2hc5A9 LEU 101 HB2 -0.04 0.12 0.08 -0.04 1.64 1.76 2hc5A9 LEU 101 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 2hc5A9 LEU 101 HG -0.01 0.01 -0.05 -0.04 1.64 1.54 2hc5A9 LEU 101 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.77 2hc5A9 LEU 101 HD23 0.15 -0.03 0.03 -0.04 0.89 1.00 2hc5A9 GLY 102 H -0.06 0.30 -0.46 -0.55 8.43 7.66 2hc5A9 GLY 102 HA2 -0.10 0.02 0.49 -0.51 4.01 3.91 2hc5A9 GLY 102 HA3 -0.13 0.20 0.36 -0.51 4.01 3.92 2hc5A9 LEU 103 H -0.14 0.29 -0.82 -0.55 8.37 7.15 2hc5A9 LEU 103 HA -0.22 0.11 0.78 -0.75 4.35 4.27 2hc5A9 LEU 103 HB2 -0.66 0.16 0.11 -0.04 1.64 1.20 2hc5A9 LEU 103 HB3 -0.47 -0.07 0.09 -0.04 1.64 1.14 2hc5A9 LEU 103 HG -0.14 0.29 0.10 -0.04 1.64 1.84 2hc5A9 LEU 103 HD13 -0.18 -0.05 0.07 -0.04 0.93 0.73 2hc5A9 LEU 103 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.75 2hc5A9 PHE 104 H -0.00 0.29 -0.13 -0.55 8.34 7.94 2hc5A9 PHE 104 HA -0.12 0.23 0.67 -0.75 4.62 4.64 2hc5A9 PHE 104 HB2 -0.14 0.13 0.15 -0.04 3.15 3.24 2hc5A9 PHE 104 HB3 -0.11 -0.14 0.09 -0.04 3.06 2.87 2hc5A9 PHE 104 HD2 -0.24 0.04 -0.12 -0.04 7.28 6.92 2hc5A9 PHE 104 HE2 -0.80 -0.04 -0.19 -0.04 7.38 6.31 2hc5A9 PHE 104 HZ -0.28 -0.06 -0.06 -0.04 7.32 6.88 2hc5A9 VAL 105 H -0.00 0.19 -0.04 -0.55 8.24 7.85 2hc5A9 VAL 105 HA 0.00 -0.00 0.40 -0.75 4.13 3.78 2hc5A9 VAL 105 HB -0.04 -0.12 -0.33 -0.04 2.12 1.59 2hc5A9 VAL 105 HG13 -0.02 0.10 0.03 -0.04 0.97 1.03 2hc5A9 VAL 105 HG23 -0.10 -0.04 -0.01 -0.04 0.95 0.75 2hc5A9 ASP 106 H -0.01 0.14 0.13 -0.55 8.40 8.12 2hc5A9 ASP 106 HA -0.03 0.25 0.62 -0.75 4.63 4.72 2hc5A9 ASP 106 HB2 -0.01 0.17 0.11 -0.04 2.71 2.94 2hc5A9 ASP 106 HB3 -0.01 -0.06 0.27 -0.04 2.70 2.86 2hc5A9 GLU 107 H -0.03 0.48 0.01 -0.55 8.60 8.51 2hc5A9 GLU 107 HA -0.02 0.08 0.39 -0.75 4.29 3.99 2hc5A9 GLU 107 HB2 -0.02 0.04 -0.07 -0.04 2.09 2.01 2hc5A9 GLU 107 HB3 -0.01 0.12 -0.17 -0.04 1.99 1.89 2hc5A9 GLU 107 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.07 2hc5A9 GLU 107 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2hc5A9 LYS 108 H -0.01 0.74 0.60 -0.55 8.42 9.19 2hc5A9 LYS 108 HA -0.01 0.07 0.40 -0.75 4.32 4.03 2hc5A9 LYS 108 HB2 -0.01 0.06 0.07 -0.04 1.87 1.96 2hc5A9 LYS 108 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2hc5A9 LYS 108 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2hc5A9 LYS 108 HG3 -0.01 0.07 0.18 -0.04 1.46 1.66 2hc5A9 LYS 108 HD2 -0.00 0.03 0.05 -0.04 1.69 1.72 2hc5A9 LYS 108 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2hc5A9 LYS 108 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 2hc5A9 LYS 108 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 2hc5A9 LYS 109 H -0.01 0.11 -0.74 -0.55 8.42 7.23 2hc5A9 LYS 109 HA -0.01 0.22 0.64 -0.75 4.32 4.42 2hc5A9 LYS 109 HB2 -0.01 -0.02 -0.02 -0.04 1.87 1.78 2hc5A9 LYS 109 HB3 -0.02 -0.10 -0.11 -0.04 1.79 1.51 2hc5A9 LYS 109 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 2hc5A9 LYS 109 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 2hc5A9 LYS 109 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 2hc5A9 LYS 109 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 2hc5A9 LYS 109 HE2 -0.01 0.12 0.14 -0.04 2.99 3.20 2hc5A9 LYS 109 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 2hc5A9 LEU 110 H -0.01 0.27 -0.72 -0.55 8.37 7.36 2hc5A9 LEU 110 HA -0.05 0.15 0.64 -0.75 4.35 4.33 2hc5A9 LEU 110 HB2 0.02 0.37 0.26 -0.04 1.64 2.25 2hc5A9 LEU 110 HB3 0.20 -0.04 0.06 -0.04 1.64 1.82 2hc5A9 LEU 110 HG -0.04 -0.13 -0.08 -0.04 1.64 1.34 2hc5A9 LEU 110 HD13 0.06 0.01 0.06 -0.04 0.93 1.01 2hc5A9 LEU 110 HD23 -0.25 0.04 0.02 -0.04 0.89 0.65 2hc5A9 GLU 111 H -0.00 0.23 0.05 -0.55 8.60 8.33 2hc5A9 GLU 111 HA -0.12 0.00 0.27 -0.75 4.29 3.68 2hc5A9 GLU 111 HB2 -0.03 0.04 -0.26 -0.04 2.09 1.80 2hc5A9 GLU 111 HB3 -0.01 0.23 -0.02 -0.04 1.99 2.14 2hc5A9 GLU 111 HG2 -0.11 -0.05 0.05 -0.04 2.34 2.19 2hc5A9 GLU 111 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.24 2hc5A9 HIS 112 H 0.18 0.03 -1.06 -0.55 8.41 7.02 2hc5A9 HIS 112 HA -0.06 -0.03 0.38 -0.75 4.63 4.17 2hc5A9 HIS 112 HB2 0.04 0.02 0.04 -0.04 3.26 3.31 2hc5A9 HIS 112 HB3 -0.02 0.06 0.04 -0.04 3.20 3.24 2hc5A9 HIS 112 HD2 0.07 0.05 -0.12 -0.04 6.97 6.92 2hc5A9 HIS 112 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.55 2hc5A9 HIS 113 H 0.05 0.03 0.21 -0.55 8.41 8.16 2hc5A9 HIS 113 HA -0.22 0.16 0.63 -0.75 4.63 4.44 2hc5A9 HIS 113 HB2 -0.12 -0.03 0.09 -0.04 3.26 3.15 2hc5A9 HIS 113 HB3 -0.40 -0.12 0.15 -0.04 3.20 2.79 2hc5A9 HIS 113 HD2 0.00 -0.05 0.07 -0.04 6.97 6.95 2hc5A9 HIS 113 HE1 -0.05 -0.03 0.00 -0.04 7.75 7.63 2hc5A9 HIS 114 H -0.25 0.07 0.13 -0.55 8.41 7.82 2hc5A9 HIS 114 HA -0.08 0.03 0.32 -0.75 4.63 4.14 2hc5A9 HIS 114 HB2 0.05 0.22 0.14 -0.04 3.26 3.63 2hc5A9 HIS 114 HB3 0.05 -0.12 0.15 -0.04 3.20 3.24 2hc5A9 HIS 114 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2hc5A9 HIS 114 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 2hc5A9 HIS 115 H 0.21 0.13 0.04 -0.55 8.41 8.25 2hc5A9 HIS 115 HA 0.04 0.31 0.77 -0.75 4.63 4.99 2hc5A9 HIS 115 HB2 0.06 -0.01 0.12 -0.04 3.26 3.39 2hc5A9 HIS 115 HB3 0.05 -0.04 0.20 -0.04 3.20 3.37 2hc5A9 HIS 115 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2hc5A9 HIS 115 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2hc5A9 HIS 116 H 0.25 0.34 -0.38 -0.55 8.41 8.08 2hc5A9 HIS 116 HA 0.10 0.08 0.66 -0.75 4.63 4.72 2hc5A9 HIS 116 HB2 0.04 -0.05 0.05 -0.04 3.26 3.27 2hc5A9 HIS 116 HB3 0.11 0.10 0.17 -0.04 3.20 3.53 2hc5A9 HIS 116 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.88 2hc5A9 HIS 116 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2hc5A9 HIS 117 H 0.04 0.35 -0.01 -0.55 8.41 8.24 2hc5A9 HIS 117 HA -0.07 0.12 0.18 -0.75 4.63 4.10 2hc5A9 HIS 117 HB2 0.13 0.18 -0.15 -0.04 3.26 3.38 2hc5A9 HIS 117 HB3 0.12 -0.02 -0.18 -0.04 3.20 3.07 2hc5A9 HIS 117 HD2 -0.09 0.02 0.01 -0.04 6.97 6.87 2hc5A9 HIS 117 HE1 -0.06 -0.01 0.00 -0.04 7.75 7.64