============================================================================= 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 10.839 -5.644 -14.926 -99.200 -91.000 TRP6 13 1.020 10.851 -5.217 -17.248 -99.200 -91.000 TYR 16 0.840 5.584 -6.109 -21.013 -99.200 -91.000 HIS 21 0.900 2.255 -16.331 -18.951 -99.200 -91.000 HIS 33 0.900 -6.234 6.932 -26.360 -99.200 -91.000 TYR 37 0.840 4.973 12.119 -33.794 -99.200 -91.000 HIS 57 0.900 17.752 8.373 -10.726 -99.200 -91.000 PHE 60 1.000 10.248 5.149 -19.015 -99.200 -91.000 HIS 63 0.900 16.060 7.979 -30.123 -99.200 -91.000 TYR 69 0.840 5.270 5.613 -34.387 -99.200 -91.000 TYR 70 0.840 12.249 0.732 -30.718 -99.200 -91.000 TRP 90 1.040 3.119 2.808 -24.795 -99.200 -91.000 TRP6 90 1.020 4.841 2.879 -23.183 -99.200 -91.000 PHE 93 1.000 6.292 -1.066 -19.232 -99.200 -91.000 TYR 94 0.840 -1.023 3.708 -19.935 -99.200 -91.000 PHE 100 1.000 3.644 -1.931 -8.426 -99.200 -91.000 PHE 104 1.000 3.096 2.029 -5.097 -99.200 -91.000 HIS 112 0.900 -10.296 15.235 -7.963 -99.200 -91.000 HIS 113 0.900 -15.594 9.547 -8.258 -99.200 -91.000 HIS 114 0.900 -18.351 11.352 -15.601 -99.200 -91.000 HIS 115 0.900 -21.846 7.280 -10.061 -99.200 -91.000 HIS 116 0.900 -27.876 11.630 -11.019 -99.200 -91.000 HIS 117 0.900 -23.245 12.096 -3.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hc5A13 LEU 1 HA -0.01 -0.08 0.17 -0.75 4.35 3.67 2hc5A13 LEU 1 HB2 -0.38 0.07 -0.09 -0.04 1.64 1.19 2hc5A13 LEU 1 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.52 2hc5A13 LEU 1 HG -0.23 0.03 0.02 -0.04 1.64 1.42 2hc5A13 LEU 1 HD13 -0.61 0.01 -0.05 -0.04 0.93 0.24 2hc5A13 LEU 1 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 2hc5A13 ASN 2 H 0.15 0.12 0.09 -0.55 8.53 8.35 2hc5A13 ASN 2 HA 0.09 0.20 1.01 -0.75 4.76 5.30 2hc5A13 ASN 2 HB2 0.05 0.07 0.02 -0.04 2.88 2.98 2hc5A13 ASN 2 HB3 0.07 -0.01 0.14 -0.04 2.79 2.95 2hc5A13 ASN 2 HD21 0.03 0.10 0.05 -0.04 7.03 7.16 2hc5A13 ASN 2 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2hc5A13 ILE 3 H 0.06 0.23 0.22 -0.55 8.25 8.21 2hc5A13 ILE 3 HA -0.32 0.15 0.92 -0.75 4.18 4.18 2hc5A13 ILE 3 HB -0.10 0.05 0.02 -0.04 1.89 1.81 2hc5A13 ILE 3 HG12 -0.17 0.03 -0.14 -0.04 1.49 1.17 2hc5A13 ILE 3 HG13 -0.53 -0.08 0.10 -0.04 1.21 0.66 2hc5A13 ILE 3 HG23 0.00 0.06 0.01 -0.04 0.93 0.96 2hc5A13 ILE 3 HD13 -0.12 0.05 0.01 -0.04 0.88 0.78 2hc5A13 GLU 4 H 0.00 -0.04 0.15 -0.55 8.60 8.17 2hc5A13 GLU 4 HA -0.01 0.53 0.43 -0.75 4.29 4.49 2hc5A13 GLU 4 HB2 0.01 -0.09 0.09 -0.04 2.09 2.05 2hc5A13 GLU 4 HB3 0.00 0.04 0.06 -0.04 1.99 2.06 2hc5A13 GLU 4 HG2 0.01 0.08 0.11 -0.04 2.34 2.49 2hc5A13 GLU 4 HG3 0.01 -0.07 0.18 -0.04 2.34 2.41 2hc5A13 ARG 5 H -0.01 0.00 -0.49 -0.55 8.46 7.41 2hc5A13 ARG 5 HA 0.00 0.28 0.83 -0.75 4.34 4.69 2hc5A13 ARG 5 HB2 0.02 -0.02 -0.04 -0.04 1.90 1.81 2hc5A13 ARG 5 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 2hc5A13 ARG 5 HG2 0.01 0.08 -0.11 -0.04 1.67 1.61 2hc5A13 ARG 5 HG3 0.01 -0.09 -0.27 -0.04 1.67 1.28 2hc5A13 ARG 5 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2hc5A13 ARG 5 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2hc5A13 LEU 6 H -0.05 0.33 -0.35 -0.55 8.37 7.75 2hc5A13 LEU 6 HA -0.01 -0.03 0.54 -0.75 4.35 4.10 2hc5A13 LEU 6 HB2 -0.22 0.10 0.23 -0.04 1.64 1.70 2hc5A13 LEU 6 HB3 -0.20 0.19 0.29 -0.04 1.64 1.88 2hc5A13 LEU 6 HG -0.06 -0.04 -0.24 -0.04 1.64 1.26 2hc5A13 LEU 6 HD13 0.08 -0.03 0.09 -0.04 0.93 1.04 2hc5A13 LEU 6 HD23 -0.58 0.02 0.01 -0.04 0.89 0.30 2hc5A13 THR 7 H 0.03 0.04 0.31 -0.55 8.28 8.11 2hc5A13 THR 7 HA 0.04 0.14 0.68 -0.75 4.39 4.49 2hc5A13 THR 7 HB 0.03 -0.05 0.01 -0.04 4.32 4.27 2hc5A13 THR 7 HG23 0.03 0.04 -0.06 -0.04 1.22 1.19 2hc5A13 THR 8 H 0.06 -0.01 0.22 -0.55 8.28 8.00 2hc5A13 THR 8 HA 0.11 0.20 0.74 -0.75 4.39 4.68 2hc5A13 THR 8 HB 0.07 0.08 0.06 -0.04 4.32 4.49 2hc5A13 THR 8 HG23 0.08 -0.00 0.07 -0.04 1.22 1.32 2hc5A13 LEU 9 H 0.19 0.20 0.12 -0.55 8.37 8.34 2hc5A13 LEU 9 HA -0.03 0.27 0.80 -0.75 4.35 4.64 2hc5A13 LEU 9 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 2hc5A13 LEU 9 HB3 -0.36 -0.06 0.17 -0.04 1.64 1.34 2hc5A13 LEU 9 HG 0.08 0.04 -0.16 -0.04 1.64 1.56 2hc5A13 LEU 9 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2hc5A13 LEU 9 HD23 0.02 0.05 -0.12 -0.04 0.89 0.80 2hc5A13 GLN 10 H 0.10 0.12 -0.38 -0.55 8.47 7.77 2hc5A13 GLN 10 HA 0.28 0.05 0.34 -0.75 4.36 4.28 2hc5A13 GLN 10 HB2 0.10 -0.01 0.09 -0.04 2.15 2.29 2hc5A13 GLN 10 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 2hc5A13 GLN 10 HG2 0.05 0.05 -0.02 -0.04 2.40 2.44 2hc5A13 GLN 10 HG3 0.04 0.01 -0.22 -0.04 2.39 2.18 2hc5A13 GLN 10 HE21 0.10 -0.08 -0.01 -0.04 6.97 6.94 2hc5A13 GLN 10 HE22 0.08 0.04 -0.00 -0.04 7.69 7.77 2hc5A13 PRO 11 HA -0.12 0.07 0.34 -0.51 4.44 4.22 2hc5A13 PRO 11 HB2 -1.13 0.09 -0.06 -0.04 2.28 1.13 2hc5A13 PRO 11 HB3 -0.25 0.07 0.07 -0.04 2.02 1.88 2hc5A13 PRO 11 HG2 -0.26 0.12 0.02 -0.04 2.03 1.88 2hc5A13 PRO 11 HG3 -0.06 0.05 0.04 -0.04 2.03 2.01 2hc5A13 PRO 11 HD2 -0.30 0.12 -0.13 -0.04 3.68 3.33 2hc5A13 PRO 11 HD3 -0.03 0.06 0.07 -0.04 3.65 3.71 2hc5A13 VAL 12 H -0.38 0.17 -0.53 -0.55 8.24 6.96 2hc5A13 VAL 12 HA -0.32 0.15 0.46 -0.75 4.13 3.67 2hc5A13 VAL 12 HB -0.52 0.13 0.13 -0.04 2.12 1.82 2hc5A13 VAL 12 HG13 -0.56 -0.00 -0.14 -0.04 0.97 0.23 2hc5A13 VAL 12 HG23 -0.34 0.01 0.01 -0.04 0.95 0.59 2hc5A13 TRP 13 H -0.09 0.59 0.01 -0.55 7.97 7.94 2hc5A13 TRP 13 HA 0.15 0.02 0.44 -0.75 4.62 4.47 2hc5A13 TRP 13 HB2 0.01 0.12 0.16 -0.04 3.23 3.48 2hc5A13 TRP 13 HB3 0.05 -0.01 0.00 -0.04 3.23 3.23 2hc5A13 TRP 13 HD1 0.03 -0.10 -0.31 -0.04 7.22 6.80 2hc5A13 TRP 13 HE1 0.07 -0.06 -0.06 -0.04 10.20 10.11 2hc5A13 TRP 13 HE3 0.24 -0.02 0.02 -0.04 7.59 7.78 2hc5A13 TRP 13 HZ2 0.09 -0.02 -0.08 -0.04 7.44 7.39 2hc5A13 TRP 13 HZ3 0.24 0.00 -0.05 -0.04 7.13 7.28 2hc5A13 TRP 13 HH2 0.04 -0.02 -0.08 -0.04 7.19 7.08 2hc5A13 ASP 14 H 0.13 0.52 -0.13 -0.55 8.40 8.37 2hc5A13 ASP 14 HA 0.07 0.03 0.43 -0.75 4.63 4.41 2hc5A13 ASP 14 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2hc5A13 ASP 14 HB3 0.01 0.01 -0.03 -0.04 2.70 2.66 2hc5A13 ARG 15 H -0.02 0.50 -0.20 -0.55 8.46 8.19 2hc5A13 ARG 15 HA 0.01 0.04 0.39 -0.75 4.34 4.02 2hc5A13 ARG 15 HB2 -0.08 0.10 0.22 -0.04 1.90 2.10 2hc5A13 ARG 15 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.69 2hc5A13 ARG 15 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.60 2hc5A13 ARG 15 HG3 -0.07 0.10 0.09 -0.04 1.67 1.75 2hc5A13 ARG 15 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2hc5A13 ARG 15 HD3 -0.07 0.09 0.04 -0.04 3.22 3.25 2hc5A13 TYR 16 H 0.14 0.72 -0.10 -0.55 8.29 8.50 2hc5A13 TYR 16 HA 0.02 0.03 0.31 -0.75 4.56 4.17 2hc5A13 TYR 16 HB2 0.02 0.09 0.08 -0.04 3.06 3.21 2hc5A13 TYR 16 HB3 0.23 0.03 0.10 -0.04 2.98 3.30 2hc5A13 TYR 16 HD2 0.27 0.03 -0.11 -0.04 7.15 7.30 2hc5A13 TYR 16 HE2 0.18 -0.04 -0.07 -0.04 6.85 6.89 2hc5A13 ASP 17 H 0.15 0.66 -0.18 -0.55 8.40 8.49 2hc5A13 ASP 17 HA -0.13 -0.01 0.45 -0.75 4.63 4.18 2hc5A13 ASP 17 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 2hc5A13 ASP 17 HB3 -0.02 0.16 0.20 -0.04 2.70 2.99 2hc5A13 THR 18 H -0.08 0.55 -0.17 -0.55 8.28 8.04 2hc5A13 THR 18 HA -0.88 0.02 0.40 -0.75 4.39 3.17 2hc5A13 THR 18 HB -0.04 0.01 0.11 -0.04 4.32 4.36 2hc5A13 THR 18 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2hc5A13 GLN 19 H -0.02 0.35 -0.44 -0.55 8.47 7.81 2hc5A13 GLN 19 HA 0.08 0.46 0.99 -0.75 4.36 5.14 2hc5A13 GLN 19 HB2 0.07 0.04 0.05 -0.04 2.15 2.27 2hc5A13 GLN 19 HB3 0.06 -0.12 0.09 -0.04 2.02 2.01 2hc5A13 GLN 19 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 2hc5A13 GLN 19 HG3 0.04 0.07 -0.07 -0.04 2.39 2.39 2hc5A13 GLN 19 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 2hc5A13 GLN 19 HE22 0.00 -0.06 -0.04 -0.04 7.69 7.55 2hc5A13 ILE 20 H -0.11 0.32 -0.22 -0.55 8.25 7.69 2hc5A13 ILE 20 HA -0.07 0.04 0.65 -0.75 4.18 4.04 2hc5A13 ILE 20 HB -0.21 0.13 0.29 -0.04 1.89 2.06 2hc5A13 ILE 20 HG12 -0.33 -0.08 0.04 -0.04 1.49 1.08 2hc5A13 ILE 20 HG13 -0.76 0.18 0.02 -0.04 1.21 0.60 2hc5A13 ILE 20 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.66 2hc5A13 ILE 20 HD13 -0.55 -0.04 -0.06 -0.04 0.88 0.18 2hc5A13 HIS 21 H -0.01 0.48 -0.02 -0.55 8.41 8.32 2hc5A13 HIS 21 HA -0.02 0.10 0.55 -0.75 4.63 4.51 2hc5A13 HIS 21 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.29 2hc5A13 HIS 21 HB3 -0.02 -0.02 0.07 -0.04 3.20 3.20 2hc5A13 HIS 21 HD2 -0.00 0.16 -0.21 -0.04 6.97 6.87 2hc5A13 HIS 21 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2hc5A13 ASN 22 H 0.20 0.07 -1.01 -0.55 8.53 7.24 2hc5A13 ASN 22 HA 0.02 0.05 0.51 -0.75 4.76 4.59 2hc5A13 ASN 22 HB2 -0.10 0.01 -0.18 -0.04 2.88 2.57 2hc5A13 ASN 22 HB3 0.13 0.26 0.21 -0.04 2.79 3.34 2hc5A13 ASN 22 HD21 -0.06 0.00 -0.00 -0.04 7.03 6.93 2hc5A13 ASN 22 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 2hc5A13 GLN 23 H 0.04 0.14 -0.09 -0.55 8.47 8.01 2hc5A13 GLN 23 HA 0.05 0.29 0.59 -0.75 4.36 4.54 2hc5A13 GLN 23 HB2 0.03 -0.05 0.20 -0.04 2.15 2.29 2hc5A13 GLN 23 HB3 0.04 -0.07 0.10 -0.04 2.02 2.05 2hc5A13 GLN 23 HG2 0.04 0.21 0.08 -0.04 2.40 2.69 2hc5A13 GLN 23 HG3 0.04 0.03 -0.00 -0.04 2.39 2.42 2hc5A13 GLN 23 HE21 0.07 -0.01 0.04 -0.04 6.97 7.03 2hc5A13 GLN 23 HE22 0.06 -0.02 0.05 -0.04 7.69 7.74 2hc5A13 LYS 24 H 0.04 0.59 0.14 -0.55 8.42 8.63 2hc5A13 LYS 24 HA 0.02 0.06 0.74 -0.75 4.32 4.38 2hc5A13 LYS 24 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 2hc5A13 LYS 24 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2hc5A13 LYS 24 HG2 0.04 0.23 0.21 -0.04 1.46 1.90 2hc5A13 LYS 24 HG3 0.02 -0.05 0.15 -0.04 1.46 1.54 2hc5A13 LYS 24 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2hc5A13 LYS 24 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2hc5A13 LYS 24 HE2 0.05 0.14 0.01 -0.04 2.99 3.14 2hc5A13 LYS 24 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 2hc5A13 ASP 25 H 0.03 0.31 0.09 -0.55 8.40 8.27 2hc5A13 ASP 25 HA 0.03 0.03 0.31 -0.75 4.63 4.25 2hc5A13 ASP 25 HB2 0.04 0.05 0.02 -0.04 2.71 2.78 2hc5A13 ASP 25 HB3 0.03 -0.01 0.04 -0.04 2.70 2.71 2hc5A13 ASN 26 H 0.03 0.11 0.09 -0.55 8.53 8.22 2hc5A13 ASN 26 HA 0.02 0.18 0.90 -0.75 4.76 5.10 2hc5A13 ASN 26 HB2 0.02 -0.07 0.14 -0.04 2.88 2.93 2hc5A13 ASN 26 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2hc5A13 ASN 26 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.95 2hc5A13 ASN 26 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.61 2hc5A13 ASP 27 H 0.02 0.23 0.13 -0.55 8.40 8.24 2hc5A13 ASP 27 HA 0.03 0.21 0.84 -0.75 4.63 4.95 2hc5A13 ASP 27 HB2 0.02 0.01 -0.14 -0.04 2.71 2.56 2hc5A13 ASP 27 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 2hc5A13 ASN 28 H 0.02 0.08 0.09 -0.55 8.53 8.18 2hc5A13 ASN 28 HA 0.02 -0.08 0.42 -0.75 4.76 4.36 2hc5A13 ASN 28 HB2 0.01 -0.04 -0.08 -0.04 2.88 2.73 2hc5A13 ASN 28 HB3 0.01 0.33 0.27 -0.04 2.79 3.37 2hc5A13 ASN 28 HD21 0.01 0.08 -0.12 -0.04 7.03 6.97 2hc5A13 ASN 28 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 2hc5A13 GLU 29 H 0.02 0.09 0.10 -0.55 8.60 8.27 2hc5A13 GLU 29 HA 0.03 -0.01 0.28 -0.75 4.29 3.83 2hc5A13 GLU 29 HB2 0.02 0.25 -0.15 -0.04 2.09 2.18 2hc5A13 GLU 29 HB3 0.03 0.01 0.21 -0.04 1.99 2.20 2hc5A13 GLU 29 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 2hc5A13 GLU 29 HG3 0.02 -0.06 -0.11 -0.04 2.34 2.15 2hc5A13 VAL 30 H 0.03 -0.05 -0.55 -0.55 8.24 7.13 2hc5A13 VAL 30 HA 0.05 0.20 0.56 -0.75 4.13 4.19 2hc5A13 VAL 30 HB 0.04 0.13 -0.19 -0.04 2.12 2.06 2hc5A13 VAL 30 HG13 0.03 0.04 -0.36 -0.04 0.97 0.64 2hc5A13 VAL 30 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.74 2hc5A13 PRO 31 HA -0.02 0.01 0.45 -0.51 4.44 4.37 2hc5A13 PRO 31 HB2 -0.00 -0.00 0.08 -0.04 2.28 2.31 2hc5A13 PRO 31 HB3 -0.10 0.02 0.02 -0.04 2.02 1.93 2hc5A13 PRO 31 HG2 0.09 0.06 0.04 -0.04 2.03 2.19 2hc5A13 PRO 31 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 2hc5A13 PRO 31 HD2 0.10 0.15 0.13 -0.04 3.68 4.01 2hc5A13 PRO 31 HD3 0.06 0.18 -0.03 -0.04 3.65 3.82 2hc5A13 VAL 32 H -0.00 0.16 0.21 -0.55 8.24 8.05 2hc5A13 VAL 32 HA 0.11 0.12 0.76 -0.75 4.13 4.38 2hc5A13 VAL 32 HB 0.05 0.10 0.07 -0.04 2.12 2.30 2hc5A13 VAL 32 HG13 0.02 -0.01 0.14 -0.04 0.97 1.07 2hc5A13 VAL 32 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.80 2hc5A13 HIS 33 H 0.28 0.27 0.15 -0.55 8.41 8.57 2hc5A13 HIS 33 HA 0.03 0.09 0.61 -0.75 4.63 4.62 2hc5A13 HIS 33 HB2 0.02 0.03 0.15 -0.04 3.26 3.42 2hc5A13 HIS 33 HB3 0.02 -0.13 0.04 -0.04 3.20 3.09 2hc5A13 HIS 33 HD2 0.01 -0.06 -0.01 -0.04 6.97 6.86 2hc5A13 HIS 33 HE1 0.02 0.04 -0.00 -0.04 7.75 7.77 2hc5A13 GLN 34 H 0.07 0.18 0.11 -0.55 8.47 8.29 2hc5A13 GLN 34 HA 0.09 0.16 0.31 -0.75 4.36 4.17 2hc5A13 GLN 34 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 2hc5A13 GLN 34 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 2hc5A13 GLN 34 HG2 0.05 0.03 -0.03 -0.04 2.40 2.40 2hc5A13 GLN 34 HG3 0.03 0.08 0.02 -0.04 2.39 2.48 2hc5A13 GLN 34 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2hc5A13 GLN 34 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2hc5A13 VAL 35 H 0.14 0.01 -0.94 -0.55 8.24 6.90 2hc5A13 VAL 35 HA 0.11 -0.09 0.22 -0.75 4.13 3.61 2hc5A13 VAL 35 HB 0.16 0.23 0.06 -0.04 2.12 2.53 2hc5A13 VAL 35 HG13 0.20 -0.04 -0.03 -0.04 0.97 1.06 2hc5A13 VAL 35 HG23 0.19 0.04 -0.11 -0.04 0.95 1.03 2hc5A13 SER 36 H 0.07 0.07 -0.06 -0.55 8.46 7.99 2hc5A13 SER 36 HA 0.13 0.31 0.96 -0.75 4.49 5.14 2hc5A13 SER 36 HB2 0.07 -0.06 0.16 -0.04 3.95 4.08 2hc5A13 SER 36 HB3 0.08 0.07 0.05 -0.04 3.93 4.10 2hc5A13 TYR 37 H -0.03 0.33 -0.05 -0.55 8.29 7.99 2hc5A13 TYR 37 HA -0.77 0.10 0.33 -0.75 4.56 3.47 2hc5A13 TYR 37 HB2 -0.13 0.09 -0.00 -0.04 3.06 2.97 2hc5A13 TYR 37 HB3 -0.11 -0.02 -0.08 -0.04 2.98 2.73 2hc5A13 TYR 37 HD2 -0.23 -0.02 0.00 -0.04 7.15 6.86 2hc5A13 TYR 37 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 2hc5A13 THR 38 H 0.01 0.31 0.36 -0.55 8.28 8.41 2hc5A13 THR 38 HA -0.51 0.05 0.32 -0.75 4.39 3.49 2hc5A13 THR 38 HB -0.05 0.05 0.09 -0.04 4.32 4.37 2hc5A13 THR 38 HG23 -0.10 0.01 0.03 -0.04 1.22 1.11 2hc5A13 ASN 39 H -0.11 0.41 -0.58 -0.55 8.53 7.70 2hc5A13 ASN 39 HA -0.08 0.08 0.27 -0.75 4.76 4.28 2hc5A13 ASN 39 HB2 -0.03 -0.10 -0.19 -0.04 2.88 2.52 2hc5A13 ASN 39 HB3 0.00 0.10 -0.13 -0.04 2.79 2.72 2hc5A13 ASN 39 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 2hc5A13 ASN 39 HD22 0.15 0.07 0.00 -0.04 7.74 7.92 2hc5A13 LEU 40 H -0.26 0.38 -0.35 -0.55 8.37 7.59 2hc5A13 LEU 40 HA -0.32 0.06 0.31 -0.75 4.35 3.64 2hc5A13 LEU 40 HB2 -0.40 0.09 0.04 -0.04 1.64 1.33 2hc5A13 LEU 40 HB3 -0.46 0.00 -0.12 -0.04 1.64 1.02 2hc5A13 LEU 40 HG -0.25 0.07 -0.13 -0.04 1.64 1.29 2hc5A13 LEU 40 HD13 -0.45 -0.01 -0.05 -0.04 0.93 0.38 2hc5A13 LEU 40 HD23 -0.27 -0.02 -0.05 -0.04 0.89 0.50 2hc5A13 ALA 41 H -0.31 0.22 -0.16 -0.55 8.40 7.60 2hc5A13 ALA 41 HA -0.17 0.02 0.32 -0.75 4.34 3.76 2hc5A13 ALA 41 HB3 -0.22 0.03 0.08 -0.04 1.41 1.27 2hc5A13 GLU 42 H -0.14 0.52 -0.29 -0.55 8.60 8.14 2hc5A13 GLU 42 HA -0.06 0.05 0.44 -0.75 4.29 3.97 2hc5A13 GLU 42 HB2 -0.10 0.12 0.16 -0.04 2.09 2.23 2hc5A13 GLU 42 HB3 -0.08 -0.00 0.00 -0.04 1.99 1.87 2hc5A13 GLU 42 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2hc5A13 GLU 42 HG3 -0.10 0.28 -0.13 -0.04 2.34 2.35 2hc5A13 MET 43 H -0.03 0.55 -0.02 -0.55 8.47 8.43 2hc5A13 MET 43 HA -0.03 0.06 0.38 -0.75 4.52 4.18 2hc5A13 MET 43 HB2 0.37 0.08 0.11 -0.04 2.15 2.67 2hc5A13 MET 43 HB3 0.04 -0.01 0.02 -0.04 2.03 2.03 2hc5A13 MET 43 HG2 -1.01 -0.01 -0.00 -0.04 2.63 1.56 2hc5A13 MET 43 HG3 -0.53 0.02 0.01 -0.04 2.56 2.01 2hc5A13 MET 43 HE3 0.06 -0.05 -0.09 -0.04 2.10 1.99 2hc5A13 VAL 44 H 0.02 0.41 -0.35 -0.55 8.24 7.77 2hc5A13 VAL 44 HA 0.10 0.07 0.59 -0.75 4.13 4.13 2hc5A13 VAL 44 HB -0.06 0.05 0.10 -0.04 2.12 2.17 2hc5A13 VAL 44 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.83 2hc5A13 VAL 44 HG23 -0.26 0.05 -0.11 -0.04 0.95 0.59 2hc5A13 GLY 45 H -0.00 0.60 -0.05 -0.55 8.43 8.43 2hc5A13 GLY 45 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2hc5A13 GLY 45 HA3 0.01 0.10 0.36 -0.51 4.01 3.96 2hc5A13 GLU 46 H 0.04 0.37 -0.28 -0.55 8.60 8.18 2hc5A13 GLU 46 HA 0.03 0.08 0.50 -0.75 4.29 4.14 2hc5A13 GLU 46 HB2 0.05 0.00 0.03 -0.04 2.09 2.13 2hc5A13 GLU 46 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 2hc5A13 GLU 46 HG2 0.06 0.01 0.12 -0.04 2.34 2.49 2hc5A13 GLU 46 HG3 0.13 0.05 -0.06 -0.04 2.34 2.42 2hc5A13 MET 47 H 0.08 0.31 -0.30 -0.55 8.47 8.01 2hc5A13 MET 47 HA 0.05 0.04 0.41 -0.75 4.52 4.26 2hc5A13 MET 47 HB2 0.04 0.14 0.20 -0.04 2.15 2.49 2hc5A13 MET 47 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.96 2hc5A13 MET 47 HG2 0.13 0.12 0.09 -0.04 2.63 2.92 2hc5A13 MET 47 HG3 0.01 -0.07 0.01 -0.04 2.56 2.48 2hc5A13 MET 47 HE3 -0.26 -0.02 -0.05 -0.04 2.10 1.73 2hc5A13 ASN 48 H 0.10 0.47 -0.24 -0.55 8.53 8.31 2hc5A13 ASN 48 HA 0.17 0.06 0.44 -0.75 4.76 4.68 2hc5A13 ASN 48 HB2 0.07 0.18 0.16 -0.04 2.88 3.25 2hc5A13 ASN 48 HB3 0.07 -0.03 0.04 -0.04 2.79 2.84 2hc5A13 ASN 48 HD21 0.37 0.00 0.01 -0.04 7.03 7.37 2hc5A13 ASN 48 HD22 0.43 -0.11 -0.00 -0.04 7.74 8.02 2hc5A13 LYS 49 H 0.05 0.35 -0.26 -0.55 8.42 8.01 2hc5A13 LYS 49 HA 0.02 0.03 0.36 -0.75 4.32 3.98 2hc5A13 LYS 49 HB2 0.03 0.16 0.13 -0.04 1.87 2.15 2hc5A13 LYS 49 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 2hc5A13 LYS 49 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2hc5A13 LYS 49 HG3 0.03 0.21 0.15 -0.04 1.46 1.81 2hc5A13 LYS 49 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2hc5A13 LYS 49 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2hc5A13 LYS 49 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2hc5A13 LYS 49 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2hc5A13 LEU 50 H 0.04 0.28 -0.38 -0.55 8.37 7.77 2hc5A13 LEU 50 HA 0.00 0.05 0.45 -0.75 4.35 4.10 2hc5A13 LEU 50 HB2 0.02 0.11 0.10 -0.04 1.64 1.82 2hc5A13 LEU 50 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 2hc5A13 LEU 50 HG 0.02 0.30 0.05 -0.04 1.64 1.96 2hc5A13 LEU 50 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2hc5A13 LEU 50 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2hc5A13 LEU 51 H 0.04 0.34 -0.39 -0.55 8.37 7.82 2hc5A13 LEU 51 HA -0.01 0.09 0.68 -0.75 4.35 4.36 2hc5A13 LEU 51 HB2 0.09 0.11 0.12 -0.04 1.64 1.93 2hc5A13 LEU 51 HB3 0.05 0.01 0.13 -0.04 1.64 1.79 2hc5A13 LEU 51 HG 0.08 0.06 -0.07 -0.04 1.64 1.67 2hc5A13 LEU 51 HD13 0.26 -0.03 -0.05 -0.04 0.93 1.07 2hc5A13 LEU 51 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2hc5A13 GLU 52 H 0.02 0.17 -0.23 -0.55 8.60 8.01 2hc5A13 GLU 52 HA -0.01 0.03 0.44 -0.75 4.29 4.00 2hc5A13 GLU 52 HB2 0.01 0.19 0.17 -0.04 2.09 2.41 2hc5A13 GLU 52 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 2hc5A13 GLU 52 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2hc5A13 GLU 52 HG3 0.02 0.29 0.01 -0.04 2.34 2.62 2hc5A13 PRO 53 HA -0.00 0.05 0.45 -0.51 4.44 4.43 2hc5A13 PRO 53 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 2hc5A13 PRO 53 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 2hc5A13 PRO 53 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 2hc5A13 PRO 53 HG3 0.00 -0.04 0.03 -0.04 2.03 1.99 2hc5A13 PRO 53 HD2 -0.01 0.26 -0.37 -0.04 3.68 3.51 2hc5A13 PRO 53 HD3 0.00 0.21 0.07 -0.04 3.65 3.89 2hc5A13 SER 54 H -0.01 0.32 -0.98 -0.55 8.46 7.25 2hc5A13 SER 54 HA -0.03 0.26 0.90 -0.75 4.49 4.86 2hc5A13 SER 54 HB2 -0.07 0.05 0.31 -0.04 3.95 4.19 2hc5A13 SER 54 HB3 -0.10 -0.04 -0.01 -0.04 3.93 3.74 2hc5A13 GLN 55 H -0.00 0.57 0.13 -0.55 8.47 8.62 2hc5A13 GLN 55 HA 0.09 0.20 0.75 -0.75 4.36 4.65 2hc5A13 GLN 55 HB2 0.02 -0.03 -0.36 -0.04 2.15 1.74 2hc5A13 GLN 55 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 2hc5A13 GLN 55 HG2 0.01 0.21 -0.17 -0.04 2.40 2.40 2hc5A13 GLN 55 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.21 2hc5A13 GLN 55 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 2hc5A13 GLN 55 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.60 2hc5A13 VAL 56 H 0.04 0.17 -0.05 -0.55 8.24 7.85 2hc5A13 VAL 56 HA 0.08 0.05 0.47 -0.75 4.13 3.98 2hc5A13 VAL 56 HB 0.05 0.07 0.17 -0.04 2.12 2.37 2hc5A13 VAL 56 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.87 2hc5A13 VAL 56 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 2hc5A13 HIS 57 H 0.17 0.21 0.31 -0.55 8.41 8.56 2hc5A13 HIS 57 HA -0.02 0.23 0.61 -0.75 4.63 4.70 2hc5A13 HIS 57 HB2 -0.00 0.04 0.26 -0.04 3.26 3.51 2hc5A13 HIS 57 HB3 -0.02 -0.25 0.29 -0.04 3.20 3.18 2hc5A13 HIS 57 HD2 -0.00 0.15 -0.20 -0.04 6.97 6.87 2hc5A13 HIS 57 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2hc5A13 LEU 58 H -0.06 0.61 -0.14 -0.55 8.37 8.23 2hc5A13 LEU 58 HA -0.15 0.18 1.01 -0.75 4.35 4.63 2hc5A13 LEU 58 HB2 -0.12 0.07 -0.00 -0.04 1.64 1.55 2hc5A13 LEU 58 HB3 -0.44 -0.04 -0.14 -0.04 1.64 0.97 2hc5A13 LEU 58 HG 0.06 -0.03 -0.34 -0.04 1.64 1.28 2hc5A13 LEU 58 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.96 2hc5A13 LEU 58 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2hc5A13 LYS 59 H -0.26 0.74 0.28 -0.55 8.42 8.63 2hc5A13 LYS 59 HA -0.29 0.20 0.98 -0.75 4.32 4.45 2hc5A13 LYS 59 HB2 -0.10 0.01 0.10 -0.04 1.87 1.83 2hc5A13 LYS 59 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.67 2hc5A13 LYS 59 HG2 -0.11 0.06 -0.07 -0.04 1.46 1.30 2hc5A13 LYS 59 HG3 -0.14 -0.06 -0.27 -0.04 1.46 0.95 2hc5A13 LYS 59 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 2hc5A13 LYS 59 HD3 -0.08 0.03 -0.06 -0.04 1.68 1.52 2hc5A13 LYS 59 HE2 -0.04 -0.02 -0.07 -0.04 2.99 2.81 2hc5A13 LYS 59 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 2hc5A13 PHE 60 H 0.01 0.21 0.15 -0.55 8.34 8.15 2hc5A13 PHE 60 HA 0.03 0.49 1.03 -0.75 4.62 5.42 2hc5A13 PHE 60 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 2hc5A13 PHE 60 HB3 -0.00 -0.04 -0.11 -0.04 3.06 2.87 2hc5A13 PHE 60 HD2 0.07 0.01 -0.16 -0.04 7.28 7.16 2hc5A13 PHE 60 HE2 0.11 0.03 -0.14 -0.04 7.38 7.33 2hc5A13 PHE 60 HZ 0.14 0.00 -0.13 -0.04 7.32 7.29 2hc5A13 GLU 61 H 0.14 0.51 0.32 -0.55 8.60 9.03 2hc5A13 GLU 61 HA 0.03 0.18 0.94 -0.75 4.29 4.69 2hc5A13 GLU 61 HB2 0.17 0.01 0.07 -0.04 2.09 2.30 2hc5A13 GLU 61 HB3 0.25 0.00 -0.14 -0.04 1.99 2.06 2hc5A13 GLU 61 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 2hc5A13 GLU 61 HG3 0.07 0.01 -0.22 -0.04 2.34 2.17 2hc5A13 LEU 62 H -0.08 0.21 0.06 -0.55 8.37 8.01 2hc5A13 LEU 62 HA -0.12 0.27 0.89 -0.75 4.35 4.64 2hc5A13 LEU 62 HB2 -0.21 -0.01 -0.07 -0.04 1.64 1.31 2hc5A13 LEU 62 HB3 -0.19 0.01 0.15 -0.04 1.64 1.57 2hc5A13 LEU 62 HG -0.18 -0.02 -0.28 -0.04 1.64 1.11 2hc5A13 LEU 62 HD13 -0.22 0.04 -0.24 -0.04 0.93 0.48 2hc5A13 LEU 62 HD23 -0.40 -0.02 -0.08 -0.04 0.89 0.35 2hc5A13 HIS 63 H -0.05 0.40 0.10 -0.55 8.41 8.32 2hc5A13 HIS 63 HA -0.07 0.16 0.98 -0.75 4.63 4.95 2hc5A13 HIS 63 HB2 -0.14 -0.00 0.08 -0.04 3.26 3.16 2hc5A13 HIS 63 HB3 -0.12 0.06 -0.07 -0.04 3.20 3.03 2hc5A13 HIS 63 HD2 -0.02 -0.06 -0.24 -0.04 6.97 6.61 2hc5A13 HIS 63 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 2hc5A13 ASP 64 H -0.04 0.20 0.07 -0.55 8.40 8.07 2hc5A13 ASP 64 HA 0.07 0.05 0.60 -0.75 4.63 4.60 2hc5A13 ASP 64 HB2 0.12 0.04 -0.12 -0.04 2.71 2.70 2hc5A13 ASP 64 HB3 0.15 -0.02 0.01 -0.04 2.70 2.80 2hc5A13 LYS 65 H -0.04 0.78 0.28 -0.55 8.42 8.88 2hc5A13 LYS 65 HA -0.00 0.15 0.92 -0.75 4.32 4.63 2hc5A13 LYS 65 HB2 -0.06 0.04 -0.08 -0.04 1.87 1.74 2hc5A13 LYS 65 HB3 -0.11 0.08 0.19 -0.04 1.79 1.90 2hc5A13 LYS 65 HG2 0.04 -0.12 -0.03 -0.04 1.46 1.30 2hc5A13 LYS 65 HG3 0.04 0.02 -0.03 -0.04 1.46 1.45 2hc5A13 LYS 65 HD2 0.20 0.03 -0.02 -0.04 1.69 1.86 2hc5A13 LYS 65 HD3 0.32 -0.03 0.01 -0.04 1.68 1.93 2hc5A13 LYS 65 HE2 0.09 -0.05 -0.00 -0.04 2.99 2.98 2hc5A13 LYS 65 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 2hc5A13 LEU 66 H 0.00 0.24 0.00 -0.55 8.37 8.07 2hc5A13 LEU 66 HA -0.00 0.06 0.39 -0.75 4.35 4.04 2hc5A13 LEU 66 HB2 0.00 0.10 -0.12 -0.04 1.64 1.59 2hc5A13 LEU 66 HB3 -0.01 0.04 0.07 -0.04 1.64 1.71 2hc5A13 LEU 66 HG 0.00 0.03 0.03 -0.04 1.64 1.66 2hc5A13 LEU 66 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2hc5A13 LEU 66 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2hc5A13 ASN 67 H -0.04 0.31 0.58 -0.55 8.53 8.84 2hc5A13 ASN 67 HA -0.06 0.18 0.81 -0.75 4.76 4.93 2hc5A13 ASN 67 HB2 -0.03 0.03 -0.07 -0.04 2.88 2.77 2hc5A13 ASN 67 HB3 -0.04 -0.00 0.07 -0.04 2.79 2.77 2hc5A13 ASN 67 HD21 -0.07 -0.01 -0.13 -0.04 7.03 6.79 2hc5A13 ASN 67 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 2hc5A13 GLU 68 H -0.08 0.50 0.34 -0.55 8.60 8.81 2hc5A13 GLU 68 HA -0.38 0.18 0.92 -0.75 4.29 4.25 2hc5A13 GLU 68 HB2 0.01 -0.03 0.05 -0.04 2.09 2.09 2hc5A13 GLU 68 HB3 -0.04 0.01 0.04 -0.04 1.99 1.96 2hc5A13 GLU 68 HG2 0.01 0.13 0.28 -0.04 2.34 2.72 2hc5A13 GLU 68 HG3 0.08 -0.03 -0.00 -0.04 2.34 2.34 2hc5A13 TYR 69 H -0.42 0.22 0.17 -0.55 8.29 7.71 2hc5A13 TYR 69 HA -0.23 0.26 0.85 -0.75 4.56 4.68 2hc5A13 TYR 69 HB2 -0.12 0.01 -0.12 -0.04 3.06 2.78 2hc5A13 TYR 69 HB3 -0.07 -0.01 -0.06 -0.04 2.98 2.79 2hc5A13 TYR 69 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2hc5A13 TYR 69 HE2 0.05 0.06 -0.00 -0.04 6.85 6.92 2hc5A13 TYR 70 H -0.52 0.34 0.13 -0.55 8.29 7.68 2hc5A13 TYR 70 HA -0.06 0.17 0.93 -0.75 4.56 4.85 2hc5A13 TYR 70 HB2 -0.00 0.28 -0.13 -0.04 3.06 3.16 2hc5A13 TYR 70 HB3 0.02 -0.10 -0.06 -0.04 2.98 2.79 2hc5A13 TYR 70 HD2 0.01 -0.03 -0.38 -0.04 7.15 6.71 2hc5A13 TYR 70 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 2hc5A13 VAL 71 H -0.00 0.43 0.16 -0.55 8.24 8.28 2hc5A13 VAL 71 HA -0.11 0.20 0.76 -0.75 4.13 4.22 2hc5A13 VAL 71 HB -0.35 -0.03 0.10 -0.04 2.12 1.80 2hc5A13 VAL 71 HG13 -0.14 0.01 -0.27 -0.04 0.97 0.53 2hc5A13 VAL 71 HG23 -1.35 -0.00 -0.12 -0.04 0.95 -0.57 2hc5A13 LYS 72 H 0.10 0.69 0.35 -0.55 8.42 9.02 2hc5A13 LYS 72 HA 0.16 0.12 0.85 -0.75 4.32 4.70 2hc5A13 LYS 72 HB2 0.13 -0.08 0.26 -0.04 1.87 2.14 2hc5A13 LYS 72 HB3 0.10 0.03 0.00 -0.04 1.79 1.88 2hc5A13 LYS 72 HG2 0.31 -0.00 -0.06 -0.04 1.46 1.67 2hc5A13 LYS 72 HG3 0.17 0.07 0.06 -0.04 1.46 1.72 2hc5A13 LYS 72 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 2hc5A13 LYS 72 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2hc5A13 LYS 72 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 2hc5A13 LYS 72 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 2hc5A13 VAL 73 H 0.14 0.77 0.39 -0.55 8.24 8.99 2hc5A13 VAL 73 HA 0.12 0.17 0.78 -0.75 4.13 4.44 2hc5A13 VAL 73 HB 0.17 -0.08 0.23 -0.04 2.12 2.40 2hc5A13 VAL 73 HG13 0.13 -0.01 -0.20 -0.04 0.97 0.85 2hc5A13 VAL 73 HG23 0.33 0.02 -0.12 -0.04 0.95 1.13 2hc5A13 ILE 74 H -0.13 0.80 0.27 -0.55 8.25 8.64 2hc5A13 ILE 74 HA 0.00 0.19 1.04 -0.75 4.18 4.66 2hc5A13 ILE 74 HB -0.05 0.04 0.13 -0.04 1.89 1.97 2hc5A13 ILE 74 HG12 0.01 -0.04 -0.28 -0.04 1.49 1.14 2hc5A13 ILE 74 HG13 0.02 0.01 -0.29 -0.04 1.21 0.91 2hc5A13 ILE 74 HG23 -0.01 -0.00 -0.39 -0.04 0.93 0.49 2hc5A13 ILE 74 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 2hc5A13 GLU 75 H 0.01 0.38 0.30 -0.55 8.60 8.75 2hc5A13 GLU 75 HA 0.00 0.25 0.86 -0.75 4.29 4.65 2hc5A13 GLU 75 HB2 0.06 0.04 0.15 -0.04 2.09 2.29 2hc5A13 GLU 75 HB3 0.03 -0.08 0.25 -0.04 1.99 2.15 2hc5A13 GLU 75 HG2 0.04 -0.35 0.04 -0.04 2.34 2.03 2hc5A13 GLU 75 HG3 0.06 0.13 0.09 -0.04 2.34 2.58 2hc5A13 ASP 76 H 0.05 0.88 0.44 -0.55 8.40 9.21 2hc5A13 ASP 76 HA 0.03 0.08 0.36 -0.75 4.63 4.35 2hc5A13 ASP 76 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 2hc5A13 ASP 76 HB3 0.29 0.02 0.12 -0.04 2.70 3.10 2hc5A13 SER 77 H 0.04 0.02 -0.25 -0.55 8.46 7.72 2hc5A13 SER 77 HA -0.01 0.18 0.53 -0.75 4.49 4.44 2hc5A13 SER 77 HB2 -0.01 0.03 0.11 -0.04 3.95 4.05 2hc5A13 SER 77 HB3 0.01 -0.09 0.08 -0.04 3.93 3.90 2hc5A13 THR 78 H 0.02 -0.01 -0.08 -0.55 8.28 7.66 2hc5A13 THR 78 HA 0.00 0.21 0.71 -0.75 4.39 4.56 2hc5A13 THR 78 HB 0.00 0.02 0.00 -0.04 4.32 4.31 2hc5A13 THR 78 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 2hc5A13 ASN 79 H 0.02 0.27 -0.08 -0.55 8.53 8.19 2hc5A13 ASN 79 HA 0.01 0.05 0.24 -0.75 4.76 4.30 2hc5A13 ASN 79 HB2 0.01 0.21 -0.15 -0.04 2.88 2.91 2hc5A13 ASN 79 HB3 0.01 -0.07 0.20 -0.04 2.79 2.88 2hc5A13 ASN 79 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2hc5A13 ASN 79 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.59 2hc5A13 GLU 80 H 0.01 0.02 -0.17 -0.55 8.60 7.92 2hc5A13 GLU 80 HA 0.00 0.23 0.85 -0.75 4.29 4.62 2hc5A13 GLU 80 HB2 0.00 0.00 0.01 -0.04 2.09 2.07 2hc5A13 GLU 80 HB3 0.00 0.12 -0.15 -0.04 1.99 1.92 2hc5A13 GLU 80 HG2 0.01 -0.10 -0.10 -0.04 2.34 2.10 2hc5A13 GLU 80 HG3 0.01 -0.07 -0.41 -0.04 2.34 1.83 2hc5A13 VAL 81 H 0.01 0.19 0.08 -0.55 8.24 7.96 2hc5A13 VAL 81 HA 0.03 0.22 0.90 -0.75 4.13 4.52 2hc5A13 VAL 81 HB 0.01 0.00 0.14 -0.04 2.12 2.23 2hc5A13 VAL 81 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2hc5A13 VAL 81 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2hc5A13 ILE 82 H 0.05 0.42 0.36 -0.55 8.25 8.53 2hc5A13 ILE 82 HA 0.02 0.12 0.47 -0.75 4.18 4.03 2hc5A13 ILE 82 HB 0.05 0.00 0.07 -0.04 1.89 1.96 2hc5A13 ILE 82 HG12 0.09 0.02 0.07 -0.04 1.49 1.63 2hc5A13 ILE 82 HG13 0.18 0.04 -0.10 -0.04 1.21 1.28 2hc5A13 ILE 82 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 2hc5A13 ILE 82 HD13 0.19 -0.02 -0.05 -0.04 0.88 0.96 2hc5A13 ARG 83 H 0.09 0.30 0.05 -0.55 8.46 8.35 2hc5A13 ARG 83 HA 0.07 0.13 0.56 -0.75 4.34 4.34 2hc5A13 ARG 83 HB2 0.31 0.03 -0.34 -0.04 1.90 1.86 2hc5A13 ARG 83 HB3 0.22 -0.06 -0.06 -0.04 1.80 1.86 2hc5A13 ARG 83 HG2 0.53 -0.02 -0.08 -0.04 1.67 2.05 2hc5A13 ARG 83 HG3 0.17 -0.03 -0.10 -0.04 1.67 1.67 2hc5A13 ARG 83 HD2 0.06 0.14 0.22 -0.04 3.22 3.59 2hc5A13 ARG 83 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2hc5A13 GLU 84 H 0.02 0.24 0.04 -0.55 8.60 8.36 2hc5A13 GLU 84 HA 0.05 0.26 0.94 -0.75 4.29 4.78 2hc5A13 GLU 84 HB2 -0.19 0.01 0.11 -0.04 2.09 1.97 2hc5A13 GLU 84 HB3 -0.38 0.01 -0.08 -0.04 1.99 1.50 2hc5A13 GLU 84 HG2 0.08 0.00 -0.07 -0.04 2.34 2.31 2hc5A13 GLU 84 HG3 0.00 -0.05 -0.36 -0.04 2.34 1.89 2hc5A13 ILE 85 H 0.05 0.49 0.11 -0.55 8.25 8.35 2hc5A13 ILE 85 HA 0.09 0.17 0.57 -0.75 4.18 4.26 2hc5A13 ILE 85 HB 0.12 -0.04 0.12 -0.04 1.89 2.05 2hc5A13 ILE 85 HG12 -0.70 0.01 -0.06 -0.04 1.49 0.70 2hc5A13 ILE 85 HG13 -0.02 0.04 -0.10 -0.04 1.21 1.10 2hc5A13 ILE 85 HG23 0.31 0.01 -0.26 -0.04 0.93 0.95 2hc5A13 ILE 85 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.48 2hc5A13 PRO 86 HA 0.11 0.12 0.40 -0.51 4.44 4.56 2hc5A13 PRO 86 HB2 0.10 -0.11 -0.02 -0.04 2.28 2.21 2hc5A13 PRO 86 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2hc5A13 PRO 86 HG2 0.14 -0.07 0.06 -0.04 2.03 2.13 2hc5A13 PRO 86 HG3 0.07 0.12 0.08 -0.04 2.03 2.25 2hc5A13 PRO 86 HD2 0.16 0.07 0.24 -0.04 3.68 4.10 2hc5A13 PRO 86 HD3 0.02 0.35 0.28 -0.04 3.65 4.26 2hc5A13 PRO 87 HA 0.18 0.07 0.38 -0.51 4.44 4.56 2hc5A13 PRO 87 HB2 0.15 0.05 0.06 -0.04 2.28 2.50 2hc5A13 PRO 87 HB3 0.18 0.26 0.27 -0.04 2.02 2.69 2hc5A13 PRO 87 HG2 0.08 0.01 0.12 -0.04 2.03 2.21 2hc5A13 PRO 87 HG3 0.06 -0.03 0.12 -0.04 2.03 2.13 2hc5A13 PRO 87 HD2 0.14 0.10 0.19 -0.04 3.68 4.06 2hc5A13 PRO 87 HD3 0.23 0.18 0.06 -0.04 3.65 4.07 2hc5A13 LYS 88 H 0.14 0.14 -0.30 -0.55 8.42 7.85 2hc5A13 LYS 88 HA 0.15 0.16 0.50 -0.75 4.32 4.38 2hc5A13 LYS 88 HB2 0.09 0.06 0.14 -0.04 1.87 2.12 2hc5A13 LYS 88 HB3 0.09 0.02 0.07 -0.04 1.79 1.93 2hc5A13 LYS 88 HG2 0.09 -0.11 -0.04 -0.04 1.46 1.37 2hc5A13 LYS 88 HG3 0.09 0.06 -0.19 -0.04 1.46 1.38 2hc5A13 LYS 88 HD2 0.05 -0.00 0.01 -0.04 1.69 1.72 2hc5A13 LYS 88 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2hc5A13 LYS 88 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2hc5A13 LYS 88 HE3 0.05 0.02 -0.02 -0.04 2.99 3.01 2hc5A13 ARG 89 H 0.22 0.46 -0.46 -0.55 8.46 8.13 2hc5A13 ARG 89 HA 0.20 0.18 0.75 -0.75 4.34 4.71 2hc5A13 ARG 89 HB2 0.22 0.03 0.03 -0.04 1.90 2.14 2hc5A13 ARG 89 HB3 0.36 -0.04 0.15 -0.04 1.80 2.23 2hc5A13 ARG 89 HG2 0.13 0.06 0.09 -0.04 1.67 1.92 2hc5A13 ARG 89 HG3 0.12 -0.03 -0.15 -0.04 1.67 1.57 2hc5A13 ARG 89 HD2 0.10 -0.02 0.01 -0.04 3.22 3.27 2hc5A13 ARG 89 HD3 0.07 -0.01 0.03 -0.04 3.22 3.26 2hc5A13 TRP 90 H 0.37 0.31 -0.20 -0.55 7.97 7.90 2hc5A13 TRP 90 HA 0.11 0.09 0.45 -0.75 4.62 4.51 2hc5A13 TRP 90 HB2 0.07 0.02 0.04 -0.04 3.23 3.32 2hc5A13 TRP 90 HB3 0.07 0.15 0.15 -0.04 3.23 3.56 2hc5A13 TRP 90 HD1 -0.05 0.00 -0.11 -0.04 7.22 7.02 2hc5A13 TRP 90 HE1 -0.20 0.01 -0.06 -0.04 10.20 9.91 2hc5A13 TRP 90 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.54 2hc5A13 TRP 90 HZ2 -0.11 0.04 -0.32 -0.04 7.44 7.01 2hc5A13 TRP 90 HZ3 -0.18 0.01 -0.08 -0.04 7.13 6.84 2hc5A13 TRP 90 HH2 -0.24 0.05 -0.11 -0.04 7.19 6.85 2hc5A13 LEU 91 H 0.20 0.19 -0.18 -0.55 8.37 8.03 2hc5A13 LEU 91 HA -0.10 0.09 0.41 -0.75 4.35 4.00 2hc5A13 LEU 91 HB2 0.10 0.03 -0.00 -0.04 1.64 1.72 2hc5A13 LEU 91 HB3 0.07 0.06 -0.00 -0.04 1.64 1.72 2hc5A13 LEU 91 HG 0.16 -0.01 0.04 -0.04 1.64 1.78 2hc5A13 LEU 91 HD13 0.10 0.05 -0.00 -0.04 0.93 1.04 2hc5A13 LEU 91 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2hc5A13 ASP 92 H 0.14 0.06 -0.41 -0.55 8.40 7.64 2hc5A13 ASP 92 HA 0.09 0.10 0.37 -0.75 4.63 4.43 2hc5A13 ASP 92 HB2 0.41 0.13 0.09 -0.04 2.71 3.30 2hc5A13 ASP 92 HB3 0.25 0.08 -0.05 -0.04 2.70 2.94 2hc5A13 PHE 93 H 0.19 0.45 -0.21 -0.55 8.34 8.21 2hc5A13 PHE 93 HA -0.45 0.05 0.36 -0.75 4.62 3.83 2hc5A13 PHE 93 HB2 -0.73 0.03 0.08 -0.04 3.15 2.49 2hc5A13 PHE 93 HB3 -0.38 0.06 0.12 -0.04 3.06 2.82 2hc5A13 PHE 93 HD2 -1.01 0.02 -0.10 -0.04 7.28 6.15 2hc5A13 PHE 93 HE2 -0.53 0.00 -0.11 -0.04 7.38 6.70 2hc5A13 PHE 93 HZ -0.24 0.00 -0.09 -0.04 7.32 6.95 2hc5A13 TYR 94 H -0.34 0.60 -0.19 -0.55 8.29 7.82 2hc5A13 TYR 94 HA -0.71 0.00 0.35 -0.75 4.56 3.45 2hc5A13 TYR 94 HB2 -1.17 0.03 0.09 -0.04 3.06 1.97 2hc5A13 TYR 94 HB3 -0.47 0.04 0.18 -0.04 2.98 2.69 2hc5A13 TYR 94 HD2 -0.32 0.02 -0.02 -0.04 7.15 6.79 2hc5A13 TYR 94 HE2 -0.11 0.03 -0.02 -0.04 6.85 6.71 2hc5A13 ALA 95 H -0.15 0.64 -0.18 -0.55 8.40 8.17 2hc5A13 ALA 95 HA -0.31 0.01 0.38 -0.75 4.34 3.66 2hc5A13 ALA 95 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2hc5A13 ALA 96 H -0.20 0.54 -0.15 -0.55 8.40 8.04 2hc5A13 ALA 96 HA -0.12 0.04 0.33 -0.75 4.34 3.83 2hc5A13 ALA 96 HB3 -0.14 0.02 0.04 -0.04 1.41 1.28 2hc5A13 MET 97 H -0.54 0.51 -0.35 -0.55 8.47 7.55 2hc5A13 MET 97 HA -0.30 0.01 0.50 -0.75 4.52 3.98 2hc5A13 MET 97 HB2 -1.14 0.01 0.06 -0.04 2.15 1.04 2hc5A13 MET 97 HB3 -0.67 0.09 0.13 -0.04 2.03 1.54 2hc5A13 MET 97 HG2 -0.24 -0.01 -0.16 -0.04 2.63 2.18 2hc5A13 MET 97 HG3 -0.28 -0.06 0.03 -0.04 2.56 2.20 2hc5A13 MET 97 HE3 0.05 0.00 -0.06 -0.04 2.10 2.05 2hc5A13 THR 98 H -0.48 0.74 0.06 -0.55 8.28 8.05 2hc5A13 THR 98 HA -0.23 -0.00 0.38 -0.75 4.39 3.79 2hc5A13 THR 98 HB -0.81 0.01 0.10 -0.04 4.32 3.59 2hc5A13 THR 98 HG23 -0.52 0.04 -0.01 -0.04 1.22 0.69 2hc5A13 GLU 99 H -0.20 0.53 -0.18 -0.55 8.60 8.21 2hc5A13 GLU 99 HA -0.09 0.08 0.50 -0.75 4.29 4.02 2hc5A13 GLU 99 HB2 -0.07 0.09 0.04 -0.04 2.09 2.11 2hc5A13 GLU 99 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.89 2hc5A13 GLU 99 HG2 -0.09 -0.05 -0.00 -0.04 2.34 2.15 2hc5A13 GLU 99 HG3 -0.13 0.24 0.07 -0.04 2.34 2.49 2hc5A13 PHE 100 H 0.03 0.20 -0.52 -0.55 8.34 7.50 2hc5A13 PHE 100 HA -0.04 0.11 0.59 -0.75 4.62 4.53 2hc5A13 PHE 100 HB2 -0.07 0.06 0.07 -0.04 3.15 3.17 2hc5A13 PHE 100 HB3 -0.09 0.09 0.21 -0.04 3.06 3.23 2hc5A13 PHE 100 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.24 2hc5A13 PHE 100 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 2hc5A13 PHE 100 HZ 0.19 -0.01 -0.01 -0.04 7.32 7.45 2hc5A13 LEU 101 H 0.04 0.85 0.20 -0.55 8.37 8.91 2hc5A13 LEU 101 HA 0.04 0.05 0.41 -0.75 4.35 4.09 2hc5A13 LEU 101 HB2 -0.06 0.08 0.09 -0.04 1.64 1.71 2hc5A13 LEU 101 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 2hc5A13 LEU 101 HG -0.03 -0.00 -0.05 -0.04 1.64 1.51 2hc5A13 LEU 101 HD13 -0.19 0.02 0.00 -0.04 0.93 0.72 2hc5A13 LEU 101 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.94 2hc5A13 GLY 102 H -0.07 0.42 -0.41 -0.55 8.43 7.82 2hc5A13 GLY 102 HA2 -0.04 -0.01 0.44 -0.51 4.01 3.89 2hc5A13 GLY 102 HA3 -0.07 0.15 0.31 -0.51 4.01 3.88 2hc5A13 LEU 103 H -0.13 0.38 -0.83 -0.55 8.37 7.23 2hc5A13 LEU 103 HA -0.19 0.11 0.80 -0.75 4.35 4.31 2hc5A13 LEU 103 HB2 -0.61 0.19 0.12 -0.04 1.64 1.30 2hc5A13 LEU 103 HB3 -0.44 -0.08 0.10 -0.04 1.64 1.18 2hc5A13 LEU 103 HG -0.14 0.38 0.14 -0.04 1.64 1.97 2hc5A13 LEU 103 HD13 -0.11 -0.05 0.06 -0.04 0.93 0.79 2hc5A13 LEU 103 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 2hc5A13 PHE 104 H 0.01 0.39 -0.22 -0.55 8.34 7.97 2hc5A13 PHE 104 HA -0.11 0.19 0.59 -0.75 4.62 4.53 2hc5A13 PHE 104 HB2 -0.15 0.16 0.11 -0.04 3.15 3.23 2hc5A13 PHE 104 HB3 -0.10 -0.08 0.11 -0.04 3.06 2.94 2hc5A13 PHE 104 HD2 -0.26 0.01 -0.14 -0.04 7.28 6.84 2hc5A13 PHE 104 HE2 -0.94 -0.03 -0.14 -0.04 7.38 6.23 2hc5A13 PHE 104 HZ -0.24 -0.07 -0.03 -0.04 7.32 6.94 2hc5A13 VAL 105 H -0.04 0.12 -0.71 -0.55 8.24 7.07 2hc5A13 VAL 105 HA 0.02 0.07 0.35 -0.75 4.13 3.82 2hc5A13 VAL 105 HB -0.00 -0.24 0.02 -0.04 2.12 1.85 2hc5A13 VAL 105 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 2hc5A13 VAL 105 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 2hc5A13 ASP 106 H 0.01 0.12 0.11 -0.55 8.40 8.09 2hc5A13 ASP 106 HA -0.00 0.31 0.64 -0.75 4.63 4.83 2hc5A13 ASP 106 HB2 0.01 0.14 0.10 -0.04 2.71 2.92 2hc5A13 ASP 106 HB3 0.02 -0.13 0.08 -0.04 2.70 2.63 2hc5A13 GLU 107 H -0.01 0.14 -0.51 -0.55 8.60 7.67 2hc5A13 GLU 107 HA -0.03 0.09 0.32 -0.75 4.29 3.93 2hc5A13 GLU 107 HB2 -0.05 0.09 -0.13 -0.04 2.09 1.96 2hc5A13 GLU 107 HB3 -0.04 0.18 0.34 -0.04 1.99 2.43 2hc5A13 GLU 107 HG2 -0.11 -0.04 -0.17 -0.04 2.34 1.97 2hc5A13 GLU 107 HG3 -0.08 0.00 0.01 -0.04 2.34 2.23 2hc5A13 LYS 108 H 0.01 0.82 -0.07 -0.55 8.42 8.62 2hc5A13 LYS 108 HA 0.12 0.08 0.38 -0.75 4.32 4.14 2hc5A13 LYS 108 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 2hc5A13 LYS 108 HB3 0.05 0.04 0.04 -0.04 1.79 1.87 2hc5A13 LYS 108 HG2 0.12 0.00 -0.01 -0.04 1.46 1.53 2hc5A13 LYS 108 HG3 0.21 -0.02 0.10 -0.04 1.46 1.71 2hc5A13 LYS 108 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 2hc5A13 LYS 108 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2hc5A13 LYS 108 HE2 0.05 0.00 0.00 -0.04 2.99 3.00 2hc5A13 LYS 108 HE3 0.08 -0.02 0.02 -0.04 2.99 3.03 2hc5A13 LYS 109 H 0.05 -0.03 -0.76 -0.55 8.42 7.12 2hc5A13 LYS 109 HA 0.05 0.22 0.63 -0.75 4.32 4.47 2hc5A13 LYS 109 HB2 0.03 -0.16 -0.01 -0.04 1.87 1.69 2hc5A13 LYS 109 HB3 0.03 0.10 0.09 -0.04 1.79 1.97 2hc5A13 LYS 109 HG2 0.03 -0.09 -0.11 -0.04 1.46 1.25 2hc5A13 LYS 109 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 2hc5A13 LYS 109 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 2hc5A13 LYS 109 HD3 0.03 0.03 -0.13 -0.04 1.68 1.57 2hc5A13 LYS 109 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2hc5A13 LYS 109 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2hc5A13 LEU 110 H 0.10 0.47 -0.37 -0.55 8.37 8.03 2hc5A13 LEU 110 HA 0.04 0.19 0.46 -0.75 4.35 4.29 2hc5A13 LEU 110 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 2hc5A13 LEU 110 HB3 0.02 -0.13 0.07 -0.04 1.64 1.56 2hc5A13 LEU 110 HG 0.09 0.22 0.10 -0.04 1.64 2.01 2hc5A13 LEU 110 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.82 2hc5A13 LEU 110 HD23 -0.03 -0.05 0.06 -0.04 0.89 0.83 2hc5A13 GLU 111 H 0.12 0.11 -0.63 -0.55 8.60 7.66 2hc5A13 GLU 111 HA -0.03 0.00 0.21 -0.75 4.29 3.71 2hc5A13 GLU 111 HB2 0.03 -0.02 -0.22 -0.04 2.09 1.83 2hc5A13 GLU 111 HB3 0.06 0.27 0.22 -0.04 1.99 2.50 2hc5A13 GLU 111 HG2 0.02 -0.01 0.11 -0.04 2.34 2.43 2hc5A13 GLU 111 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.30 2hc5A13 HIS 112 H 0.26 -0.06 -0.74 -0.55 8.41 7.33 2hc5A13 HIS 112 HA 0.11 0.01 0.21 -0.75 4.63 4.20 2hc5A13 HIS 112 HB2 0.04 0.25 -0.12 -0.04 3.26 3.40 2hc5A13 HIS 112 HB3 0.06 -0.13 0.16 -0.04 3.20 3.25 2hc5A13 HIS 112 HD2 0.03 -0.12 -0.11 -0.04 6.97 6.72 2hc5A13 HIS 112 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2hc5A13 HIS 113 H 0.22 0.19 0.18 -0.55 8.41 8.46 2hc5A13 HIS 113 HA 0.10 0.19 0.75 -0.75 4.63 4.91 2hc5A13 HIS 113 HB2 -0.01 0.03 0.01 -0.04 3.26 3.26 2hc5A13 HIS 113 HB3 0.02 0.09 -0.25 -0.04 3.20 3.01 2hc5A13 HIS 113 HD2 -0.03 -0.06 -0.01 -0.04 6.97 6.82 2hc5A13 HIS 113 HE1 -0.06 -0.03 -0.11 -0.04 7.75 7.50 2hc5A13 HIS 114 H 0.08 0.23 0.16 -0.55 8.41 8.33 2hc5A13 HIS 114 HA -0.09 0.17 1.00 -0.75 4.63 4.96 2hc5A13 HIS 114 HB2 0.00 -0.02 0.05 -0.04 3.26 3.25 2hc5A13 HIS 114 HB3 0.01 0.05 -0.03 -0.04 3.20 3.19 2hc5A13 HIS 114 HD2 0.05 0.05 0.05 -0.04 6.97 7.08 2hc5A13 HIS 114 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.69 2hc5A13 HIS 115 H 0.06 0.26 0.15 -0.55 8.41 8.33 2hc5A13 HIS 115 HA -0.02 0.11 0.53 -0.75 4.63 4.50 2hc5A13 HIS 115 HB2 0.03 0.16 -0.34 -0.04 3.26 3.08 2hc5A13 HIS 115 HB3 0.03 -0.04 -0.18 -0.04 3.20 2.96 2hc5A13 HIS 115 HD2 0.13 -0.06 -0.40 -0.04 6.97 6.59 2hc5A13 HIS 115 HE1 0.02 0.02 0.01 -0.04 7.75 7.76 2hc5A13 HIS 116 H -0.41 0.22 0.08 -0.55 8.41 7.76 2hc5A13 HIS 116 HA -0.02 0.06 0.61 -0.75 4.63 4.52 2hc5A13 HIS 116 HB2 -0.13 0.06 0.13 -0.04 3.26 3.29 2hc5A13 HIS 116 HB3 -0.23 0.04 0.21 -0.04 3.20 3.18 2hc5A13 HIS 116 HD2 -0.04 -0.14 -0.28 -0.04 6.97 6.47 2hc5A13 HIS 116 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.73 2hc5A13 HIS 117 H 0.05 0.37 0.19 -0.55 8.41 8.47 2hc5A13 HIS 117 HA 0.16 0.21 0.55 -0.75 4.63 4.79 2hc5A13 HIS 117 HB2 0.06 0.05 -0.02 -0.04 3.26 3.32 2hc5A13 HIS 117 HB3 -0.00 -0.00 0.10 -0.04 3.20 3.26 2hc5A13 HIS 117 HD2 0.08 0.01 -0.02 -0.04 6.97 7.00 2hc5A13 HIS 117 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72