============================================================================= 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 10.812 -5.489 -15.240 -99.200 -91.000 TRP6 13 1.020 10.087 -4.231 -17.102 -99.200 -91.000 TYR 16 0.840 5.801 -5.814 -21.116 -99.200 -91.000 HIS 21 0.900 7.382 -13.773 -22.411 -99.200 -91.000 HIS 33 0.900 -6.788 6.153 -28.699 -99.200 -91.000 TYR 37 0.840 6.681 10.771 -33.368 -99.200 -91.000 HIS 57 0.900 14.665 9.542 -10.197 -99.200 -91.000 PHE 60 1.000 9.428 5.279 -19.063 -99.200 -91.000 HIS 63 0.900 16.252 7.133 -29.642 -99.200 -91.000 TYR 69 0.840 5.732 5.717 -34.825 -99.200 -91.000 TYR 70 0.840 12.676 0.807 -30.085 -99.200 -91.000 TRP 90 1.040 3.722 3.277 -24.256 -99.200 -91.000 TRP6 90 1.020 5.718 3.115 -23.007 -99.200 -91.000 PHE 93 1.000 6.270 -0.455 -19.347 -99.200 -91.000 TYR 94 0.840 -1.305 4.202 -19.733 -99.200 -91.000 PHE 100 1.000 4.818 -1.753 -8.922 -99.200 -91.000 PHE 104 1.000 3.967 0.889 -4.730 -99.200 -91.000 HIS 112 0.900 -3.585 7.643 -15.228 -99.200 -91.000 HIS 113 0.900 -8.861 13.946 -17.644 -99.200 -91.000 HIS 114 0.900 -4.682 8.296 -21.498 -99.200 -91.000 HIS 115 0.900 -14.904 10.024 -22.234 -99.200 -91.000 HIS 116 0.900 -12.050 4.190 -27.023 -99.200 -91.000 HIS 117 0.900 -12.764 2.840 -19.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hc5A1 LEU 1 HA -0.08 -0.11 0.18 -0.75 4.35 3.59 2hc5A1 LEU 1 HB2 -0.46 0.09 0.02 -0.04 1.64 1.24 2hc5A1 LEU 1 HB3 -0.22 -0.19 0.10 -0.04 1.64 1.28 2hc5A1 LEU 1 HG -0.30 0.10 0.07 -0.04 1.64 1.47 2hc5A1 LEU 1 HD13 -0.78 -0.02 -0.08 -0.04 0.93 0.01 2hc5A1 LEU 1 HD23 -0.15 -0.03 0.05 -0.04 0.89 0.72 2hc5A1 ASN 2 H 0.09 0.12 0.10 -0.55 8.53 8.30 2hc5A1 ASN 2 HA 0.06 0.23 1.01 -0.75 4.76 5.31 2hc5A1 ASN 2 HB2 0.03 0.08 -0.02 -0.04 2.88 2.92 2hc5A1 ASN 2 HB3 0.06 -0.02 0.12 -0.04 2.79 2.91 2hc5A1 ASN 2 HD21 0.01 0.10 0.04 -0.04 7.03 7.14 2hc5A1 ASN 2 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 2hc5A1 ILE 3 H 0.04 0.28 0.14 -0.55 8.25 8.16 2hc5A1 ILE 3 HA -0.25 0.14 0.69 -0.75 4.18 4.01 2hc5A1 ILE 3 HB -0.02 0.03 -0.04 -0.04 1.89 1.82 2hc5A1 ILE 3 HG12 -0.20 -0.02 0.04 -0.04 1.49 1.28 2hc5A1 ILE 3 HG13 -0.49 -0.07 0.12 -0.04 1.21 0.73 2hc5A1 ILE 3 HG23 -0.04 0.05 -0.11 -0.04 0.93 0.78 2hc5A1 ILE 3 HD13 -0.14 0.03 0.04 -0.04 0.88 0.77 2hc5A1 GLU 4 H -0.01 0.04 -0.04 -0.55 8.60 8.04 2hc5A1 GLU 4 HA -0.04 0.43 0.46 -0.75 4.29 4.38 2hc5A1 GLU 4 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.02 2hc5A1 GLU 4 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 2hc5A1 GLU 4 HG2 -0.01 0.16 0.10 -0.04 2.34 2.55 2hc5A1 GLU 4 HG3 -0.01 -0.17 0.14 -0.04 2.34 2.26 2hc5A1 ARG 5 H -0.03 0.06 -0.79 -0.55 8.46 7.15 2hc5A1 ARG 5 HA -0.01 0.24 0.83 -0.75 4.34 4.64 2hc5A1 ARG 5 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 2hc5A1 ARG 5 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 2hc5A1 ARG 5 HG2 0.01 0.08 -0.08 -0.04 1.67 1.63 2hc5A1 ARG 5 HG3 0.01 -0.09 -0.33 -0.04 1.67 1.21 2hc5A1 ARG 5 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 2hc5A1 ARG 5 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2hc5A1 LEU 6 H -0.11 0.45 -0.15 -0.55 8.37 8.02 2hc5A1 LEU 6 HA -0.10 0.04 0.70 -0.75 4.35 4.24 2hc5A1 LEU 6 HB2 -0.57 0.04 0.20 -0.04 1.64 1.27 2hc5A1 LEU 6 HB3 -0.31 0.16 0.29 -0.04 1.64 1.74 2hc5A1 LEU 6 HG -0.15 -0.04 -0.18 -0.04 1.64 1.22 2hc5A1 LEU 6 HD13 -0.13 -0.02 0.12 -0.04 0.93 0.85 2hc5A1 LEU 6 HD23 -0.71 0.02 0.02 -0.04 0.89 0.18 2hc5A1 THR 7 H -0.02 0.06 0.27 -0.55 8.28 8.04 2hc5A1 THR 7 HA -0.02 0.15 0.80 -0.75 4.39 4.56 2hc5A1 THR 7 HB 0.02 0.01 0.03 -0.04 4.32 4.33 2hc5A1 THR 7 HG23 0.00 0.06 -0.19 -0.04 1.22 1.05 2hc5A1 THR 8 H 0.01 0.01 0.20 -0.55 8.28 7.95 2hc5A1 THR 8 HA 0.02 0.24 0.80 -0.75 4.39 4.70 2hc5A1 THR 8 HB 0.03 0.09 0.00 -0.04 4.32 4.40 2hc5A1 THR 8 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2hc5A1 LEU 9 H -0.04 0.20 0.15 -0.55 8.37 8.13 2hc5A1 LEU 9 HA -0.52 0.27 0.84 -0.75 4.35 4.19 2hc5A1 LEU 9 HB2 -0.54 0.02 0.05 -0.04 1.64 1.13 2hc5A1 LEU 9 HB3 -0.98 -0.05 0.17 -0.04 1.64 0.75 2hc5A1 LEU 9 HG -0.18 0.14 -0.24 -0.04 1.64 1.32 2hc5A1 LEU 9 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 2hc5A1 LEU 9 HD23 -0.21 0.01 -0.05 -0.04 0.89 0.60 2hc5A1 GLN 10 H -0.09 0.10 -0.03 -0.55 8.47 7.90 2hc5A1 GLN 10 HA 0.14 0.06 0.36 -0.75 4.36 4.17 2hc5A1 GLN 10 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 2hc5A1 GLN 10 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2hc5A1 GLN 10 HG2 0.05 0.06 -0.02 -0.04 2.40 2.44 2hc5A1 GLN 10 HG3 0.04 0.00 -0.24 -0.04 2.39 2.15 2hc5A1 GLN 10 HE21 0.13 -0.12 0.08 -0.04 6.97 7.02 2hc5A1 GLN 10 HE22 0.14 0.06 -0.01 -0.04 7.69 7.84 2hc5A1 PRO 11 HA -0.06 0.09 0.40 -0.51 4.44 4.36 2hc5A1 PRO 11 HB2 -0.38 0.07 -0.07 -0.04 2.28 1.87 2hc5A1 PRO 11 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2hc5A1 PRO 11 HG2 0.25 0.12 0.00 -0.04 2.03 2.36 2hc5A1 PRO 11 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 2hc5A1 PRO 11 HD2 -0.44 0.09 -0.20 -0.04 3.68 3.09 2hc5A1 PRO 11 HD3 -0.06 0.06 0.05 -0.04 3.65 3.67 2hc5A1 VAL 12 H -0.65 0.20 -0.53 -0.55 8.24 6.72 2hc5A1 VAL 12 HA -0.33 0.13 0.49 -0.75 4.13 3.67 2hc5A1 VAL 12 HB -1.04 0.13 0.16 -0.04 2.12 1.34 2hc5A1 VAL 12 HG13 -0.59 -0.01 -0.14 -0.04 0.97 0.19 2hc5A1 VAL 12 HG23 -0.92 0.01 0.03 -0.04 0.95 0.02 2hc5A1 TRP 13 H -0.42 0.59 0.07 -0.55 7.97 7.66 2hc5A1 TRP 13 HA 0.12 -0.00 0.44 -0.75 4.62 4.42 2hc5A1 TRP 13 HB2 -0.01 0.08 0.11 -0.04 3.23 3.38 2hc5A1 TRP 13 HB3 0.04 0.01 0.02 -0.04 3.23 3.26 2hc5A1 TRP 13 HD1 -0.01 -0.05 -0.12 -0.04 7.22 7.00 2hc5A1 TRP 13 HE1 0.01 -0.03 -0.07 -0.04 10.20 10.07 2hc5A1 TRP 13 HE3 0.13 -0.04 -0.05 -0.04 7.59 7.59 2hc5A1 TRP 13 HZ2 0.04 -0.01 -0.09 -0.04 7.44 7.35 2hc5A1 TRP 13 HZ3 -0.26 -0.01 -0.08 -0.04 7.13 6.73 2hc5A1 TRP 13 HH2 -0.04 -0.01 -0.09 -0.04 7.19 7.00 2hc5A1 ASP 14 H 0.11 0.61 -0.18 -0.55 8.40 8.39 2hc5A1 ASP 14 HA 0.08 0.03 0.40 -0.75 4.63 4.38 2hc5A1 ASP 14 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2hc5A1 ASP 14 HB3 0.00 0.14 0.15 -0.04 2.70 2.95 2hc5A1 ARG 15 H 0.03 0.43 -0.24 -0.55 8.46 8.12 2hc5A1 ARG 15 HA 0.04 0.06 0.43 -0.75 4.34 4.11 2hc5A1 ARG 15 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 2hc5A1 ARG 15 HB3 0.01 0.09 0.24 -0.04 1.80 2.10 2hc5A1 ARG 15 HG2 0.06 -0.05 -0.27 -0.04 1.67 1.38 2hc5A1 ARG 15 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 2hc5A1 ARG 15 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2hc5A1 ARG 15 HD3 -0.02 0.05 0.09 -0.04 3.22 3.30 2hc5A1 TYR 16 H 0.24 0.83 0.03 -0.55 8.29 8.83 2hc5A1 TYR 16 HA 0.12 -0.02 0.29 -0.75 4.56 4.20 2hc5A1 TYR 16 HB2 0.24 0.06 0.08 -0.04 3.06 3.40 2hc5A1 TYR 16 HB3 0.45 0.01 0.13 -0.04 2.98 3.53 2hc5A1 TYR 16 HD2 0.29 0.02 -0.09 -0.04 7.15 7.33 2hc5A1 TYR 16 HE2 0.21 0.00 -0.02 -0.04 6.85 7.00 2hc5A1 ASP 17 H 0.24 0.69 -0.13 -0.55 8.40 8.65 2hc5A1 ASP 17 HA -0.00 0.01 0.48 -0.75 4.63 4.36 2hc5A1 ASP 17 HB2 -0.00 0.22 0.10 -0.04 2.71 2.98 2hc5A1 ASP 17 HB3 -0.44 -0.02 0.03 -0.04 2.70 2.23 2hc5A1 THR 18 H 0.01 0.32 -0.41 -0.55 8.28 7.65 2hc5A1 THR 18 HA -0.04 0.05 0.63 -0.75 4.39 4.27 2hc5A1 THR 18 HB 0.01 0.11 0.21 -0.04 4.32 4.61 2hc5A1 THR 18 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 2hc5A1 GLN 19 H 0.00 0.54 -0.11 -0.55 8.47 8.36 2hc5A1 GLN 19 HA 0.00 0.14 0.33 -0.75 4.36 4.08 2hc5A1 GLN 19 HB2 0.00 0.14 0.15 -0.04 2.15 2.40 2hc5A1 GLN 19 HB3 -0.04 -0.05 0.00 -0.04 2.02 1.89 2hc5A1 GLN 19 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 2hc5A1 GLN 19 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.29 2hc5A1 GLN 19 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 2hc5A1 GLN 19 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.61 2hc5A1 ILE 20 H -0.13 0.68 0.13 -0.55 8.25 8.38 2hc5A1 ILE 20 HA -0.08 -0.02 0.30 -0.75 4.18 3.62 2hc5A1 ILE 20 HB -0.05 0.07 0.11 -0.04 1.89 1.98 2hc5A1 ILE 20 HG12 -0.79 0.11 0.14 -0.04 1.49 0.92 2hc5A1 ILE 20 HG13 -0.97 -0.06 0.02 -0.04 1.21 0.16 2hc5A1 ILE 20 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.66 2hc5A1 ILE 20 HD13 -0.11 -0.02 0.05 -0.04 0.88 0.76 2hc5A1 HIS 21 H 0.19 0.19 -0.68 -0.55 8.41 7.56 2hc5A1 HIS 21 HA -0.03 0.06 0.57 -0.75 4.63 4.47 2hc5A1 HIS 21 HB2 -0.02 0.24 0.11 -0.04 3.26 3.55 2hc5A1 HIS 21 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.12 2hc5A1 HIS 21 HD2 -0.08 -0.14 0.00 -0.04 6.97 6.70 2hc5A1 HIS 21 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 2hc5A1 ASN 22 H 0.07 0.32 -0.32 -0.55 8.53 8.06 2hc5A1 ASN 22 HA 0.03 0.12 0.96 -0.75 4.76 5.11 2hc5A1 ASN 22 HB2 0.03 -0.08 0.05 -0.04 2.88 2.84 2hc5A1 ASN 22 HB3 0.02 0.15 0.28 -0.04 2.79 3.20 2hc5A1 ASN 22 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 2hc5A1 ASN 22 HD22 0.01 -0.06 -0.01 -0.04 7.74 7.64 2hc5A1 GLN 23 H 0.01 0.15 -0.25 -0.55 8.47 7.84 2hc5A1 GLN 23 HA 0.00 0.07 0.51 -0.75 4.36 4.19 2hc5A1 GLN 23 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 2hc5A1 GLN 23 HB3 0.00 -0.02 0.02 -0.04 2.02 1.97 2hc5A1 GLN 23 HG2 -0.01 -0.09 -0.01 -0.04 2.40 2.25 2hc5A1 GLN 23 HG3 -0.02 0.23 -0.06 -0.04 2.39 2.51 2hc5A1 GLN 23 HE21 -0.04 0.19 0.09 -0.04 6.97 7.17 2hc5A1 GLN 23 HE22 -0.03 -0.12 0.05 -0.04 7.69 7.55 2hc5A1 LYS 24 H 0.01 0.08 0.20 -0.55 8.42 8.15 2hc5A1 LYS 24 HA 0.01 0.22 0.75 -0.75 4.32 4.55 2hc5A1 LYS 24 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2hc5A1 LYS 24 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 2hc5A1 LYS 24 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 2hc5A1 LYS 24 HG3 0.01 0.18 -0.05 -0.04 1.46 1.56 2hc5A1 LYS 24 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 2hc5A1 LYS 24 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.55 2hc5A1 LYS 24 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 2hc5A1 LYS 24 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2hc5A1 ASP 25 H 0.01 0.20 0.02 -0.55 8.40 8.07 2hc5A1 ASP 25 HA 0.01 0.16 0.83 -0.75 4.63 4.87 2hc5A1 ASP 25 HB2 0.01 0.06 -0.05 -0.04 2.71 2.69 2hc5A1 ASP 25 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 2hc5A1 ASN 26 H 0.01 0.30 -0.02 -0.55 8.53 8.27 2hc5A1 ASN 26 HA 0.01 0.10 0.65 -0.75 4.76 4.76 2hc5A1 ASN 26 HB2 0.01 0.13 -0.23 -0.04 2.88 2.76 2hc5A1 ASN 26 HB3 0.01 -0.03 -0.14 -0.04 2.79 2.59 2hc5A1 ASN 26 HD21 0.01 -0.08 -0.44 -0.04 7.03 6.48 2hc5A1 ASN 26 HD22 0.01 0.06 -0.30 -0.04 7.74 7.47 2hc5A1 ASP 27 H 0.01 0.22 0.14 -0.55 8.40 8.22 2hc5A1 ASP 27 HA 0.01 0.15 1.01 -0.75 4.63 5.05 2hc5A1 ASP 27 HB2 0.01 0.05 0.03 -0.04 2.71 2.77 2hc5A1 ASP 27 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 2hc5A1 ASN 28 H 0.01 0.15 0.10 -0.55 8.53 8.25 2hc5A1 ASN 28 HA 0.02 0.24 0.79 -0.75 4.76 5.06 2hc5A1 ASN 28 HB2 0.02 0.06 0.13 -0.04 2.88 3.05 2hc5A1 ASN 28 HB3 0.01 0.04 -0.11 -0.04 2.79 2.70 2hc5A1 ASN 28 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 2hc5A1 ASN 28 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 2hc5A1 GLU 29 H 0.02 0.07 -0.14 -0.55 8.60 8.00 2hc5A1 GLU 29 HA -0.03 0.01 0.29 -0.75 4.29 3.80 2hc5A1 GLU 29 HB2 0.10 0.31 0.23 -0.04 2.09 2.69 2hc5A1 GLU 29 HB3 0.13 -0.02 0.22 -0.04 1.99 2.29 2hc5A1 GLU 29 HG2 0.07 -0.07 0.02 -0.04 2.34 2.31 2hc5A1 GLU 29 HG3 0.07 0.01 -0.22 -0.04 2.34 2.15 2hc5A1 VAL 30 H 0.01 -0.15 -0.06 -0.55 8.24 7.49 2hc5A1 VAL 30 HA 0.01 0.23 0.57 -0.75 4.13 4.18 2hc5A1 VAL 30 HB 0.02 0.00 0.01 -0.04 2.12 2.11 2hc5A1 VAL 30 HG13 0.02 -0.04 0.02 -0.04 0.97 0.92 2hc5A1 VAL 30 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 2hc5A1 PRO 31 HA -0.01 0.06 0.38 -0.51 4.44 4.36 2hc5A1 PRO 31 HB2 0.09 -0.03 0.16 -0.04 2.28 2.46 2hc5A1 PRO 31 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2hc5A1 PRO 31 HG2 0.12 0.03 0.10 -0.04 2.03 2.24 2hc5A1 PRO 31 HG3 0.08 0.09 0.09 -0.04 2.03 2.24 2hc5A1 PRO 31 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 2hc5A1 PRO 31 HD3 0.02 0.25 0.26 -0.04 3.65 4.14 2hc5A1 VAL 32 H 0.01 0.24 0.24 -0.55 8.24 8.17 2hc5A1 VAL 32 HA 0.03 0.13 0.93 -0.75 4.13 4.47 2hc5A1 VAL 32 HB 0.03 -0.03 0.17 -0.04 2.12 2.25 2hc5A1 VAL 32 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2hc5A1 VAL 32 HG23 0.02 0.09 -0.11 -0.04 0.95 0.92 2hc5A1 HIS 33 H 0.06 0.29 0.11 -0.55 8.41 8.33 2hc5A1 HIS 33 HA -0.16 0.15 0.71 -0.75 4.63 4.58 2hc5A1 HIS 33 HB2 -0.13 -0.01 -0.37 -0.04 3.26 2.71 2hc5A1 HIS 33 HB3 -0.08 -0.01 -0.24 -0.04 3.20 2.83 2hc5A1 HIS 33 HD2 -0.50 0.14 0.06 -0.04 6.97 6.62 2hc5A1 HIS 33 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2hc5A1 GLN 34 H -0.42 0.17 0.09 -0.55 8.47 7.76 2hc5A1 GLN 34 HA -0.03 0.12 0.73 -0.75 4.36 4.43 2hc5A1 GLN 34 HB2 -0.16 -0.02 0.16 -0.04 2.15 2.09 2hc5A1 GLN 34 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.95 2hc5A1 GLN 34 HG2 -0.05 0.05 -0.01 -0.04 2.40 2.35 2hc5A1 GLN 34 HG3 -0.14 -0.02 0.01 -0.04 2.39 2.20 2hc5A1 GLN 34 HE21 -0.12 -0.02 0.02 -0.04 6.97 6.81 2hc5A1 GLN 34 HE22 -0.05 0.03 0.00 -0.04 7.69 7.63 2hc5A1 VAL 35 H 0.04 0.22 0.12 -0.55 8.24 8.07 2hc5A1 VAL 35 HA 0.09 0.03 0.37 -0.75 4.13 3.87 2hc5A1 VAL 35 HB 0.09 -0.04 0.15 -0.04 2.12 2.28 2hc5A1 VAL 35 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 2hc5A1 VAL 35 HG23 0.12 0.09 0.05 -0.04 0.95 1.17 2hc5A1 SER 36 H 0.08 0.29 0.33 -0.55 8.46 8.61 2hc5A1 SER 36 HA 0.17 0.26 0.83 -0.75 4.49 4.98 2hc5A1 SER 36 HB2 0.05 0.14 0.07 -0.04 3.95 4.16 2hc5A1 SER 36 HB3 0.06 -0.07 0.11 -0.04 3.93 3.98 2hc5A1 TYR 37 H 0.09 0.23 0.15 -0.55 8.29 8.22 2hc5A1 TYR 37 HA -0.31 0.12 0.29 -0.75 4.56 3.91 2hc5A1 TYR 37 HB2 -0.44 0.06 0.14 -0.04 3.06 2.77 2hc5A1 TYR 37 HB3 -0.19 0.01 0.07 -0.04 2.98 2.83 2hc5A1 TYR 37 HD2 -0.78 0.00 -0.07 -0.04 7.15 6.26 2hc5A1 TYR 37 HE2 -0.21 0.02 -0.06 -0.04 6.85 6.56 2hc5A1 THR 38 H 0.05 0.07 -0.22 -0.55 8.28 7.63 2hc5A1 THR 38 HA -0.04 0.13 0.40 -0.75 4.39 4.13 2hc5A1 THR 38 HB 0.03 0.02 -0.03 -0.04 4.32 4.29 2hc5A1 THR 38 HG23 0.01 0.02 0.00 -0.04 1.22 1.22 2hc5A1 ASN 39 H 0.00 0.22 -0.40 -0.55 8.53 7.80 2hc5A1 ASN 39 HA 0.00 0.07 0.31 -0.75 4.76 4.39 2hc5A1 ASN 39 HB2 0.06 -0.00 0.22 -0.04 2.88 3.11 2hc5A1 ASN 39 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 2hc5A1 ASN 39 HD21 0.66 0.01 -0.06 -0.04 7.03 7.60 2hc5A1 ASN 39 HD22 0.20 -0.02 -0.17 -0.04 7.74 7.71 2hc5A1 LEU 40 H -0.12 0.34 -0.29 -0.55 8.37 7.75 2hc5A1 LEU 40 HA -0.23 0.03 0.39 -0.75 4.35 3.79 2hc5A1 LEU 40 HB2 -0.40 0.20 0.12 -0.04 1.64 1.52 2hc5A1 LEU 40 HB3 -0.38 -0.00 -0.08 -0.04 1.64 1.13 2hc5A1 LEU 40 HG -0.19 0.06 -0.05 -0.04 1.64 1.42 2hc5A1 LEU 40 HD13 -0.37 -0.02 0.00 -0.04 0.93 0.50 2hc5A1 LEU 40 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 2hc5A1 ALA 41 H -0.22 0.31 -0.18 -0.55 8.40 7.76 2hc5A1 ALA 41 HA -0.13 0.03 0.26 -0.75 4.34 3.74 2hc5A1 ALA 41 HB3 -0.11 0.05 0.07 -0.04 1.41 1.37 2hc5A1 GLU 42 H -0.05 0.29 -0.39 -0.55 8.60 7.91 2hc5A1 GLU 42 HA 0.01 0.05 0.36 -0.75 4.29 3.96 2hc5A1 GLU 42 HB2 0.01 0.12 0.16 -0.04 2.09 2.34 2hc5A1 GLU 42 HB3 0.11 -0.01 -0.02 -0.04 1.99 2.03 2hc5A1 GLU 42 HG2 0.00 0.24 0.05 -0.04 2.34 2.59 2hc5A1 GLU 42 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.25 2hc5A1 MET 43 H 0.01 0.47 -0.05 -0.55 8.47 8.36 2hc5A1 MET 43 HA 0.00 0.07 0.43 -0.75 4.52 4.27 2hc5A1 MET 43 HB2 0.21 0.10 0.12 -0.04 2.15 2.54 2hc5A1 MET 43 HB3 0.19 -0.01 -0.05 -0.04 2.03 2.12 2hc5A1 MET 43 HG2 -0.80 -0.02 -0.03 -0.04 2.63 1.73 2hc5A1 MET 43 HG3 -1.09 0.02 -0.01 -0.04 2.56 1.44 2hc5A1 MET 43 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.95 2hc5A1 VAL 44 H 0.05 0.61 -0.13 -0.55 8.24 8.21 2hc5A1 VAL 44 HA 0.11 0.01 0.38 -0.75 4.13 3.88 2hc5A1 VAL 44 HB -0.09 0.04 0.02 -0.04 2.12 2.05 2hc5A1 VAL 44 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2hc5A1 VAL 44 HG23 -0.35 0.02 -0.08 -0.04 0.95 0.51 2hc5A1 GLY 45 H 0.02 0.57 -0.27 -0.55 8.43 8.19 2hc5A1 GLY 45 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 2hc5A1 GLY 45 HA3 0.02 0.11 0.33 -0.51 4.01 3.96 2hc5A1 GLU 46 H 0.06 0.37 -0.10 -0.55 8.60 8.38 2hc5A1 GLU 46 HA 0.04 0.08 0.42 -0.75 4.29 4.06 2hc5A1 GLU 46 HB2 0.08 0.02 0.03 -0.04 2.09 2.17 2hc5A1 GLU 46 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 2hc5A1 GLU 46 HG2 0.13 0.11 0.18 -0.04 2.34 2.71 2hc5A1 GLU 46 HG3 0.24 0.04 -0.06 -0.04 2.34 2.52 2hc5A1 MET 47 H 0.08 0.36 -0.37 -0.55 8.47 7.99 2hc5A1 MET 47 HA 0.05 0.02 0.34 -0.75 4.52 4.18 2hc5A1 MET 47 HB2 0.07 0.22 0.13 -0.04 2.15 2.53 2hc5A1 MET 47 HB3 -0.17 0.07 0.11 -0.04 2.03 2.00 2hc5A1 MET 47 HG2 -0.51 -0.07 -0.08 -0.04 2.63 1.93 2hc5A1 MET 47 HG3 -0.03 -0.01 -0.04 -0.04 2.56 2.43 2hc5A1 MET 47 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 2hc5A1 ASN 48 H 0.08 0.52 -0.18 -0.55 8.53 8.39 2hc5A1 ASN 48 HA 0.32 0.05 0.47 -0.75 4.76 4.85 2hc5A1 ASN 48 HB2 0.12 0.17 0.21 -0.04 2.88 3.34 2hc5A1 ASN 48 HB3 0.15 -0.03 0.05 -0.04 2.79 2.92 2hc5A1 ASN 48 HD21 0.12 0.58 0.11 -0.04 7.03 7.79 2hc5A1 ASN 48 HD22 0.33 -0.14 0.04 -0.04 7.74 7.93 2hc5A1 LYS 49 H 0.06 0.40 -0.13 -0.55 8.42 8.19 2hc5A1 LYS 49 HA 0.04 0.02 0.32 -0.75 4.32 3.95 2hc5A1 LYS 49 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 2hc5A1 LYS 49 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 2hc5A1 LYS 49 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 2hc5A1 LYS 49 HG3 0.02 0.17 0.13 -0.04 1.46 1.75 2hc5A1 LYS 49 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2hc5A1 LYS 49 HD3 -0.01 0.03 -0.41 -0.04 1.68 1.25 2hc5A1 LYS 49 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2hc5A1 LYS 49 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2hc5A1 LEU 50 H 0.04 0.22 -0.85 -0.55 8.37 7.23 2hc5A1 LEU 50 HA -0.03 0.12 0.76 -0.75 4.35 4.45 2hc5A1 LEU 50 HB2 0.00 0.17 0.09 -0.04 1.64 1.86 2hc5A1 LEU 50 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.49 2hc5A1 LEU 50 HG -0.04 0.32 -0.01 -0.04 1.64 1.87 2hc5A1 LEU 50 HD13 -0.11 -0.05 -0.08 -0.04 0.93 0.66 2hc5A1 LEU 50 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.70 2hc5A1 LEU 51 H 0.04 0.37 -0.03 -0.55 8.37 8.20 2hc5A1 LEU 51 HA -0.07 0.10 0.69 -0.75 4.35 4.32 2hc5A1 LEU 51 HB2 0.11 0.07 0.22 -0.04 1.64 1.99 2hc5A1 LEU 51 HB3 -0.02 0.30 0.20 -0.04 1.64 2.07 2hc5A1 LEU 51 HG 0.08 0.03 -0.06 -0.04 1.64 1.65 2hc5A1 LEU 51 HD13 0.27 -0.03 -0.01 -0.04 0.93 1.11 2hc5A1 LEU 51 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2hc5A1 GLU 52 H 0.00 0.26 0.04 -0.55 8.60 8.35 2hc5A1 GLU 52 HA -0.11 0.03 0.36 -0.75 4.29 3.81 2hc5A1 GLU 52 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 2hc5A1 GLU 52 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 2hc5A1 GLU 52 HG2 0.08 0.25 0.06 -0.04 2.34 2.69 2hc5A1 GLU 52 HG3 0.08 -0.07 -0.04 -0.04 2.34 2.27 2hc5A1 PRO 53 HA -0.00 0.06 0.41 -0.51 4.44 4.40 2hc5A1 PRO 53 HB2 -0.03 -0.06 0.07 -0.04 2.28 2.22 2hc5A1 PRO 53 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.00 2hc5A1 PRO 53 HG2 -0.05 0.08 -0.20 -0.04 2.03 1.81 2hc5A1 PRO 53 HG3 -0.03 0.04 -0.03 -0.04 2.03 1.97 2hc5A1 PRO 53 HD2 -0.05 0.00 -0.80 -0.04 3.68 2.80 2hc5A1 PRO 53 HD3 -0.01 0.12 -0.09 -0.04 3.65 3.63 2hc5A1 SER 54 H -0.19 0.38 -0.92 -0.55 8.46 7.18 2hc5A1 SER 54 HA -0.08 0.16 0.87 -0.75 4.49 4.68 2hc5A1 SER 54 HB2 -0.14 0.02 0.31 -0.04 3.95 4.09 2hc5A1 SER 54 HB3 -0.14 -0.03 -0.08 -0.04 3.93 3.63 2hc5A1 GLN 55 H -0.08 0.47 0.20 -0.55 8.47 8.52 2hc5A1 GLN 55 HA 0.06 0.14 0.71 -0.75 4.36 4.51 2hc5A1 GLN 55 HB2 -0.02 0.19 -0.04 -0.04 2.15 2.24 2hc5A1 GLN 55 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 2hc5A1 GLN 55 HG2 0.02 -0.06 -0.05 -0.04 2.40 2.27 2hc5A1 GLN 55 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 2hc5A1 GLN 55 HE21 -0.00 -0.09 -0.16 -0.04 6.97 6.67 2hc5A1 GLN 55 HE22 -0.01 0.53 0.18 -0.04 7.69 8.35 2hc5A1 VAL 56 H -0.12 0.16 -0.13 -0.55 8.24 7.60 2hc5A1 VAL 56 HA -0.02 0.08 0.45 -0.75 4.13 3.89 2hc5A1 VAL 56 HB -0.08 0.07 0.14 -0.04 2.12 2.21 2hc5A1 VAL 56 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.76 2hc5A1 VAL 56 HG23 -0.06 0.08 -0.35 -0.04 0.95 0.58 2hc5A1 HIS 57 H 0.07 0.51 0.07 -0.55 8.41 8.51 2hc5A1 HIS 57 HA 0.01 0.23 0.66 -0.75 4.63 4.78 2hc5A1 HIS 57 HB2 -0.00 -0.04 0.19 -0.04 3.26 3.37 2hc5A1 HIS 57 HB3 -0.00 -0.06 0.09 -0.04 3.20 3.18 2hc5A1 HIS 57 HD2 0.00 -0.03 0.04 -0.04 6.97 6.93 2hc5A1 HIS 57 HE1 0.01 -0.01 0.10 -0.04 7.75 7.80 2hc5A1 LEU 58 H -0.02 0.48 -0.08 -0.55 8.37 8.20 2hc5A1 LEU 58 HA -0.09 0.10 0.86 -0.75 4.35 4.47 2hc5A1 LEU 58 HB2 -0.29 0.06 0.01 -0.04 1.64 1.38 2hc5A1 LEU 58 HB3 -0.52 -0.06 -0.13 -0.04 1.64 0.88 2hc5A1 LEU 58 HG -0.02 0.06 -0.22 -0.04 1.64 1.42 2hc5A1 LEU 58 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 2hc5A1 LEU 58 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2hc5A1 LYS 59 H -0.13 0.76 0.25 -0.55 8.42 8.74 2hc5A1 LYS 59 HA -0.00 0.18 0.99 -0.75 4.32 4.73 2hc5A1 LYS 59 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 2hc5A1 LYS 59 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 2hc5A1 LYS 59 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 2hc5A1 LYS 59 HG3 0.02 0.00 -0.26 -0.04 1.46 1.18 2hc5A1 LYS 59 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2hc5A1 LYS 59 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2hc5A1 LYS 59 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 2hc5A1 LYS 59 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.84 2hc5A1 PHE 60 H 0.18 0.22 0.05 -0.55 8.34 8.25 2hc5A1 PHE 60 HA 0.08 0.10 0.57 -0.75 4.62 4.62 2hc5A1 PHE 60 HB2 0.08 0.02 0.07 -0.04 3.15 3.28 2hc5A1 PHE 60 HB3 0.04 -0.02 -0.11 -0.04 3.06 2.93 2hc5A1 PHE 60 HD2 0.23 0.02 -0.11 -0.04 7.28 7.38 2hc5A1 PHE 60 HE2 0.30 0.05 -0.15 -0.04 7.38 7.54 2hc5A1 PHE 60 HZ 0.27 0.02 -0.11 -0.04 7.32 7.46 2hc5A1 GLU 61 H 0.11 0.64 0.34 -0.55 8.60 9.15 2hc5A1 GLU 61 HA -0.02 0.16 0.94 -0.75 4.29 4.63 2hc5A1 GLU 61 HB2 0.10 0.08 0.13 -0.04 2.09 2.37 2hc5A1 GLU 61 HB3 0.18 -0.01 -0.11 -0.04 1.99 2.01 2hc5A1 GLU 61 HG2 0.05 0.05 -0.30 -0.04 2.34 2.10 2hc5A1 GLU 61 HG3 0.11 -0.01 -0.09 -0.04 2.34 2.32 2hc5A1 LEU 62 H -0.20 0.21 0.12 -0.55 8.37 7.96 2hc5A1 LEU 62 HA -0.23 0.25 0.91 -0.75 4.35 4.52 2hc5A1 LEU 62 HB2 -0.25 -0.01 -0.05 -0.04 1.64 1.29 2hc5A1 LEU 62 HB3 -0.23 0.00 0.12 -0.04 1.64 1.49 2hc5A1 LEU 62 HG -0.16 -0.01 -0.31 -0.04 1.64 1.11 2hc5A1 LEU 62 HD13 -0.24 0.04 -0.26 -0.04 0.93 0.43 2hc5A1 LEU 62 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.19 2hc5A1 HIS 63 H -0.29 0.73 0.28 -0.55 8.41 8.58 2hc5A1 HIS 63 HA -0.10 0.15 0.95 -0.75 4.63 4.88 2hc5A1 HIS 63 HB2 -0.44 -0.02 0.01 -0.04 3.26 2.77 2hc5A1 HIS 63 HB3 -0.17 0.05 -0.06 -0.04 3.20 2.98 2hc5A1 HIS 63 HD2 -0.11 -0.04 -0.29 -0.04 6.97 6.48 2hc5A1 HIS 63 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.67 2hc5A1 ASP 64 H 0.06 0.19 0.15 -0.55 8.40 8.26 2hc5A1 ASP 64 HA 0.16 0.09 0.92 -0.75 4.63 5.05 2hc5A1 ASP 64 HB2 0.19 0.10 0.00 -0.04 2.71 2.96 2hc5A1 ASP 64 HB3 0.18 -0.05 0.01 -0.04 2.70 2.81 2hc5A1 LYS 65 H 0.14 0.83 0.24 -0.55 8.42 9.07 2hc5A1 LYS 65 HA 0.08 0.12 0.74 -0.75 4.32 4.50 2hc5A1 LYS 65 HB2 0.09 0.02 0.01 -0.04 1.87 1.95 2hc5A1 LYS 65 HB3 0.15 0.09 -0.21 -0.04 1.79 1.77 2hc5A1 LYS 65 HG2 0.28 -0.01 -0.05 -0.04 1.46 1.64 2hc5A1 LYS 65 HG3 0.11 -0.13 0.11 -0.04 1.46 1.50 2hc5A1 LYS 65 HD2 0.24 0.05 -0.08 -0.04 1.69 1.86 2hc5A1 LYS 65 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.65 2hc5A1 LYS 65 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 2hc5A1 LYS 65 HE3 0.06 0.04 -0.06 -0.04 2.99 2.99 2hc5A1 LEU 66 H 0.05 0.20 0.07 -0.55 8.37 8.14 2hc5A1 LEU 66 HA 0.03 0.07 0.41 -0.75 4.35 4.10 2hc5A1 LEU 66 HB2 0.03 -0.02 -0.22 -0.04 1.64 1.39 2hc5A1 LEU 66 HB3 0.02 -0.13 0.18 -0.04 1.64 1.67 2hc5A1 LEU 66 HG 0.01 0.02 0.04 -0.04 1.64 1.67 2hc5A1 LEU 66 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2hc5A1 LEU 66 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2hc5A1 ASN 67 H 0.02 0.21 0.56 -0.55 8.53 8.78 2hc5A1 ASN 67 HA 0.03 0.20 0.91 -0.75 4.76 5.14 2hc5A1 ASN 67 HB2 0.00 0.01 -0.04 -0.04 2.88 2.81 2hc5A1 ASN 67 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 2hc5A1 ASN 67 HD21 -0.05 -0.02 -0.11 -0.04 7.03 6.81 2hc5A1 ASN 67 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2hc5A1 GLU 68 H 0.01 0.55 0.38 -0.55 8.60 9.00 2hc5A1 GLU 68 HA -0.36 0.20 0.85 -0.75 4.29 4.22 2hc5A1 GLU 68 HB2 0.04 0.05 0.11 -0.04 2.09 2.24 2hc5A1 GLU 68 HB3 -0.06 -0.08 0.11 -0.04 1.99 1.92 2hc5A1 GLU 68 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2hc5A1 GLU 68 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 2hc5A1 TYR 69 H -0.44 0.18 0.10 -0.55 8.29 7.58 2hc5A1 TYR 69 HA 0.05 0.18 0.63 -0.75 4.56 4.65 2hc5A1 TYR 69 HB2 0.04 0.01 -0.06 -0.04 3.06 3.02 2hc5A1 TYR 69 HB3 0.12 0.03 0.02 -0.04 2.98 3.10 2hc5A1 TYR 69 HD2 0.04 0.05 -0.16 -0.04 7.15 7.04 2hc5A1 TYR 69 HE2 0.05 0.06 -0.12 -0.04 6.85 6.80 2hc5A1 TYR 70 H -0.06 0.54 0.23 -0.55 8.29 8.46 2hc5A1 TYR 70 HA -0.05 0.15 0.96 -0.75 4.56 4.85 2hc5A1 TYR 70 HB2 0.01 0.22 -0.14 -0.04 3.06 3.10 2hc5A1 TYR 70 HB3 -0.00 -0.12 -0.01 -0.04 2.98 2.81 2hc5A1 TYR 70 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.80 2hc5A1 TYR 70 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.68 2hc5A1 VAL 71 H 0.03 0.51 0.25 -0.55 8.24 8.48 2hc5A1 VAL 71 HA -0.18 0.39 1.06 -0.75 4.13 4.65 2hc5A1 VAL 71 HB -0.70 -0.02 0.14 -0.04 2.12 1.49 2hc5A1 VAL 71 HG13 -0.14 -0.00 -0.26 -0.04 0.97 0.53 2hc5A1 VAL 71 HG23 -0.94 -0.01 -0.12 -0.04 0.95 -0.15 2hc5A1 LYS 72 H -0.00 0.69 0.35 -0.55 8.42 8.90 2hc5A1 LYS 72 HA 0.20 0.12 1.13 -0.75 4.32 5.02 2hc5A1 LYS 72 HB2 0.13 0.01 -0.03 -0.04 1.87 1.94 2hc5A1 LYS 72 HB3 0.33 -0.03 0.00 -0.04 1.79 2.05 2hc5A1 LYS 72 HG2 0.05 0.08 0.06 -0.04 1.46 1.60 2hc5A1 LYS 72 HG3 0.10 -0.05 0.07 -0.04 1.46 1.54 2hc5A1 LYS 72 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 2hc5A1 LYS 72 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 2hc5A1 LYS 72 HE2 0.19 -0.02 -0.07 -0.04 2.99 3.05 2hc5A1 LYS 72 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.78 2hc5A1 VAL 73 H 0.11 0.89 0.39 -0.55 8.24 9.08 2hc5A1 VAL 73 HA -0.04 0.11 0.64 -0.75 4.13 4.08 2hc5A1 VAL 73 HB 0.10 -0.08 0.19 -0.04 2.12 2.28 2hc5A1 VAL 73 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.58 2hc5A1 VAL 73 HG23 0.29 0.02 -0.11 -0.04 0.95 1.12 2hc5A1 ILE 74 H -0.07 0.62 0.21 -0.55 8.25 8.45 2hc5A1 ILE 74 HA 0.00 0.19 0.85 -0.75 4.18 4.46 2hc5A1 ILE 74 HB -0.01 0.12 0.13 -0.04 1.89 2.09 2hc5A1 ILE 74 HG12 0.02 -0.07 -0.33 -0.04 1.49 1.07 2hc5A1 ILE 74 HG13 0.03 0.03 -0.21 -0.04 1.21 1.02 2hc5A1 ILE 74 HG23 0.00 -0.01 -0.46 -0.04 0.93 0.42 2hc5A1 ILE 74 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 2hc5A1 GLU 75 H 0.00 0.57 0.26 -0.55 8.60 8.89 2hc5A1 GLU 75 HA 0.00 0.14 0.72 -0.75 4.29 4.40 2hc5A1 GLU 75 HB2 0.04 0.03 0.10 -0.04 2.09 2.21 2hc5A1 GLU 75 HB3 0.02 -0.03 0.19 -0.04 1.99 2.12 2hc5A1 GLU 75 HG2 0.03 -0.23 -0.09 -0.04 2.34 2.01 2hc5A1 GLU 75 HG3 0.04 0.08 0.02 -0.04 2.34 2.44 2hc5A1 ASP 76 H 0.02 0.54 0.34 -0.55 8.40 8.76 2hc5A1 ASP 76 HA 0.01 0.05 0.27 -0.75 4.63 4.20 2hc5A1 ASP 76 HB2 0.03 0.08 0.14 -0.04 2.71 2.91 2hc5A1 ASP 76 HB3 0.04 0.02 0.20 -0.04 2.70 2.93 2hc5A1 SER 77 H 0.03 0.06 -0.19 -0.55 8.46 7.81 2hc5A1 SER 77 HA 0.01 0.13 0.34 -0.75 4.49 4.21 2hc5A1 SER 77 HB2 0.02 0.03 0.02 -0.04 3.95 3.97 2hc5A1 SER 77 HB3 0.02 0.05 0.10 -0.04 3.93 4.07 2hc5A1 THR 78 H 0.01 0.13 -0.36 -0.55 8.28 7.52 2hc5A1 THR 78 HA 0.01 0.25 0.93 -0.75 4.39 4.82 2hc5A1 THR 78 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 2hc5A1 THR 78 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2hc5A1 ASN 79 H 0.01 0.47 0.10 -0.55 8.53 8.56 2hc5A1 ASN 79 HA 0.00 0.01 0.23 -0.75 4.76 4.25 2hc5A1 ASN 79 HB2 0.00 0.26 -0.20 -0.04 2.88 2.90 2hc5A1 ASN 79 HB3 0.00 -0.07 0.20 -0.04 2.79 2.88 2hc5A1 ASN 79 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2hc5A1 ASN 79 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 2hc5A1 GLU 80 H 0.00 0.05 -0.25 -0.55 8.60 7.85 2hc5A1 GLU 80 HA -0.00 0.23 0.93 -0.75 4.29 4.70 2hc5A1 GLU 80 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 2hc5A1 GLU 80 HB3 -0.00 0.12 -0.16 -0.04 1.99 1.91 2hc5A1 GLU 80 HG2 0.00 -0.05 -0.14 -0.04 2.34 2.12 2hc5A1 GLU 80 HG3 0.00 -0.05 -0.40 -0.04 2.34 1.85 2hc5A1 VAL 81 H 0.00 0.17 0.10 -0.55 8.24 7.96 2hc5A1 VAL 81 HA 0.02 0.21 0.66 -0.75 4.13 4.26 2hc5A1 VAL 81 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2hc5A1 VAL 81 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.71 2hc5A1 VAL 81 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2hc5A1 ILE 82 H 0.01 0.60 0.42 -0.55 8.25 8.73 2hc5A1 ILE 82 HA -0.03 0.18 0.74 -0.75 4.18 4.32 2hc5A1 ILE 82 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 2hc5A1 ILE 82 HG12 0.04 0.07 0.07 -0.04 1.49 1.63 2hc5A1 ILE 82 HG13 0.08 0.01 -0.11 -0.04 1.21 1.14 2hc5A1 ILE 82 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 2hc5A1 ILE 82 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 2hc5A1 ARG 83 H 0.01 0.23 0.08 -0.55 8.46 8.23 2hc5A1 ARG 83 HA -0.11 0.15 0.67 -0.75 4.34 4.29 2hc5A1 ARG 83 HB2 -0.14 0.05 -0.37 -0.04 1.90 1.40 2hc5A1 ARG 83 HB3 0.08 -0.07 -0.01 -0.04 1.80 1.75 2hc5A1 ARG 83 HG2 -0.20 -0.03 -0.09 -0.04 1.67 1.30 2hc5A1 ARG 83 HG3 -0.12 0.01 -0.15 -0.04 1.67 1.38 2hc5A1 ARG 83 HD2 -0.29 0.01 0.11 -0.04 3.22 3.02 2hc5A1 ARG 83 HD3 -0.83 0.06 0.03 -0.04 3.22 2.44 2hc5A1 GLU 84 H -0.03 0.26 0.09 -0.55 8.60 8.37 2hc5A1 GLU 84 HA 0.15 0.15 1.07 -0.75 4.29 4.90 2hc5A1 GLU 84 HB2 -0.07 0.02 0.08 -0.04 2.09 2.08 2hc5A1 GLU 84 HB3 -0.10 0.01 -0.09 -0.04 1.99 1.77 2hc5A1 GLU 84 HG2 0.19 0.00 -0.13 -0.04 2.34 2.36 2hc5A1 GLU 84 HG3 0.03 -0.04 -0.31 -0.04 2.34 1.98 2hc5A1 ILE 85 H 0.21 0.67 0.18 -0.55 8.25 8.76 2hc5A1 ILE 85 HA 0.15 0.24 0.96 -0.75 4.18 4.77 2hc5A1 ILE 85 HB 0.43 0.03 0.13 -0.04 1.89 2.44 2hc5A1 ILE 85 HG12 -0.52 -0.02 -0.09 -0.04 1.49 0.82 2hc5A1 ILE 85 HG13 -0.01 0.07 -0.23 -0.04 1.21 1.00 2hc5A1 ILE 85 HG23 0.41 0.02 -0.22 -0.04 0.93 1.09 2hc5A1 ILE 85 HD13 -0.07 -0.03 -0.23 -0.04 0.88 0.50 2hc5A1 PRO 86 HA 0.14 0.10 0.52 -0.51 4.44 4.69 2hc5A1 PRO 86 HB2 0.05 -0.10 -0.01 -0.04 2.28 2.18 2hc5A1 PRO 86 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2hc5A1 PRO 86 HG2 0.10 -0.06 0.04 -0.04 2.03 2.07 2hc5A1 PRO 86 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 2hc5A1 PRO 86 HD2 0.15 0.12 0.26 -0.04 3.68 4.17 2hc5A1 PRO 86 HD3 -0.01 0.25 0.06 -0.04 3.65 3.92 2hc5A1 PRO 87 HA 0.14 0.09 0.38 -0.51 4.44 4.54 2hc5A1 PRO 87 HB2 0.04 0.06 0.05 -0.04 2.28 2.39 2hc5A1 PRO 87 HB3 0.05 0.16 0.20 -0.04 2.02 2.38 2hc5A1 PRO 87 HG2 -0.06 0.02 0.13 -0.04 2.03 2.07 2hc5A1 PRO 87 HG3 -0.19 0.03 0.12 -0.04 2.03 1.94 2hc5A1 PRO 87 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 2hc5A1 PRO 87 HD3 0.10 0.22 0.05 -0.04 3.65 3.97 2hc5A1 LYS 88 H 0.07 0.14 -0.31 -0.55 8.42 7.77 2hc5A1 LYS 88 HA 0.09 0.13 0.50 -0.75 4.32 4.29 2hc5A1 LYS 88 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 2hc5A1 LYS 88 HB3 0.03 0.01 0.09 -0.04 1.79 1.88 2hc5A1 LYS 88 HG2 0.03 -0.12 -0.01 -0.04 1.46 1.32 2hc5A1 LYS 88 HG3 0.04 0.07 -0.16 -0.04 1.46 1.37 2hc5A1 LYS 88 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2hc5A1 LYS 88 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2hc5A1 LYS 88 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2hc5A1 LYS 88 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 2hc5A1 ARG 89 H 0.21 0.44 -0.45 -0.55 8.46 8.11 2hc5A1 ARG 89 HA 0.16 0.20 0.77 -0.75 4.34 4.72 2hc5A1 ARG 89 HB2 0.25 0.07 0.03 -0.04 1.90 2.22 2hc5A1 ARG 89 HB3 0.23 -0.02 0.16 -0.04 1.80 2.13 2hc5A1 ARG 89 HG2 0.08 0.13 -0.08 -0.04 1.67 1.76 2hc5A1 ARG 89 HG3 0.09 -0.10 -0.20 -0.04 1.67 1.42 2hc5A1 ARG 89 HD2 0.12 -0.01 0.03 -0.04 3.22 3.33 2hc5A1 ARG 89 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 2hc5A1 TRP 90 H 0.38 0.23 -0.10 -0.55 7.97 7.93 2hc5A1 TRP 90 HA 0.22 0.06 0.32 -0.75 4.62 4.46 2hc5A1 TRP 90 HB2 0.09 0.04 0.01 -0.04 3.23 3.34 2hc5A1 TRP 90 HB3 0.08 0.12 0.14 -0.04 3.23 3.53 2hc5A1 TRP 90 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 2hc5A1 TRP 90 HE1 -0.10 -0.03 -0.11 -0.04 10.20 9.92 2hc5A1 TRP 90 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 2hc5A1 TRP 90 HZ2 -0.21 0.04 -0.17 -0.04 7.44 7.06 2hc5A1 TRP 90 HZ3 -0.13 0.03 -0.07 -0.04 7.13 6.91 2hc5A1 TRP 90 HH2 -0.35 0.02 -0.12 -0.04 7.19 6.71 2hc5A1 LEU 91 H 0.24 0.18 -0.25 -0.55 8.37 7.99 2hc5A1 LEU 91 HA 0.08 0.07 0.37 -0.75 4.35 4.12 2hc5A1 LEU 91 HB2 0.11 -0.02 0.03 -0.04 1.64 1.72 2hc5A1 LEU 91 HB3 0.09 0.25 0.07 -0.04 1.64 2.01 2hc5A1 LEU 91 HG 0.16 -0.01 0.07 -0.04 1.64 1.82 2hc5A1 LEU 91 HD13 0.07 0.10 0.12 -0.04 0.93 1.18 2hc5A1 LEU 91 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2hc5A1 ASP 92 H 0.16 0.16 -0.35 -0.55 8.40 7.83 2hc5A1 ASP 92 HA 0.07 0.09 0.47 -0.75 4.63 4.51 2hc5A1 ASP 92 HB2 0.10 0.02 0.08 -0.04 2.71 2.87 2hc5A1 ASP 92 HB3 0.22 0.11 0.13 -0.04 2.70 3.12 2hc5A1 PHE 93 H 0.32 0.44 -0.06 -0.55 8.34 8.49 2hc5A1 PHE 93 HA 0.03 0.02 0.41 -0.75 4.62 4.32 2hc5A1 PHE 93 HB2 -0.08 0.02 0.07 -0.04 3.15 3.12 2hc5A1 PHE 93 HB3 -0.35 0.07 0.11 -0.04 3.06 2.84 2hc5A1 PHE 93 HD2 -1.04 0.02 -0.11 -0.04 7.28 6.11 2hc5A1 PHE 93 HE2 -0.32 0.00 -0.10 -0.04 7.38 6.92 2hc5A1 PHE 93 HZ 0.09 0.01 -0.09 -0.04 7.32 7.29 2hc5A1 TYR 94 H -0.19 0.62 -0.23 -0.55 8.29 7.94 2hc5A1 TYR 94 HA -0.55 0.02 0.39 -0.75 4.56 3.66 2hc5A1 TYR 94 HB2 -0.60 0.00 0.08 -0.04 3.06 2.50 2hc5A1 TYR 94 HB3 -0.24 0.15 0.19 -0.04 2.98 3.04 2hc5A1 TYR 94 HD2 -0.14 0.03 0.02 -0.04 7.15 7.02 2hc5A1 TYR 94 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 2hc5A1 ALA 95 H -0.09 0.47 -0.17 -0.55 8.40 8.06 2hc5A1 ALA 95 HA -0.37 0.02 0.42 -0.75 4.34 3.66 2hc5A1 ALA 95 HB3 -0.06 0.03 0.15 -0.04 1.41 1.48 2hc5A1 ALA 96 H -0.13 0.74 -0.05 -0.55 8.40 8.42 2hc5A1 ALA 96 HA -0.07 0.01 0.33 -0.75 4.34 3.86 2hc5A1 ALA 96 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 2hc5A1 MET 97 H -0.49 0.64 -0.16 -0.55 8.47 7.92 2hc5A1 MET 97 HA -0.21 0.03 0.58 -0.75 4.52 4.17 2hc5A1 MET 97 HB2 -0.87 -0.02 0.08 -0.04 2.15 1.30 2hc5A1 MET 97 HB3 -0.53 0.11 0.05 -0.04 2.03 1.61 2hc5A1 MET 97 HG2 -0.12 0.03 -0.02 -0.04 2.63 2.47 2hc5A1 MET 97 HG3 -0.15 -0.07 0.10 -0.04 2.56 2.39 2hc5A1 MET 97 HE3 -0.00 0.02 -0.06 -0.04 2.10 2.02 2hc5A1 THR 98 H -0.31 0.47 -0.17 -0.55 8.28 7.72 2hc5A1 THR 98 HA -0.13 0.00 0.51 -0.75 4.39 4.01 2hc5A1 THR 98 HB -0.33 0.05 0.20 -0.04 4.32 4.20 2hc5A1 THR 98 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2hc5A1 GLU 99 H -0.11 0.70 -0.03 -0.55 8.60 8.61 2hc5A1 GLU 99 HA -0.03 0.04 0.43 -0.75 4.29 3.97 2hc5A1 GLU 99 HB2 -0.03 0.13 0.12 -0.04 2.09 2.27 2hc5A1 GLU 99 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 2hc5A1 GLU 99 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 2hc5A1 GLU 99 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 2hc5A1 PHE 100 H 0.08 0.27 -0.35 -0.55 8.34 7.79 2hc5A1 PHE 100 HA 0.00 0.04 0.40 -0.75 4.62 4.32 2hc5A1 PHE 100 HB2 -0.08 0.02 0.09 -0.04 3.15 3.14 2hc5A1 PHE 100 HB3 -0.12 0.09 0.24 -0.04 3.06 3.23 2hc5A1 PHE 100 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.22 2hc5A1 PHE 100 HE2 -0.04 0.02 0.00 -0.04 7.38 7.32 2hc5A1 PHE 100 HZ -0.06 -0.01 0.02 -0.04 7.32 7.22 2hc5A1 LEU 101 H 0.07 0.94 0.11 -0.55 8.37 8.94 2hc5A1 LEU 101 HA -0.12 0.01 0.37 -0.75 4.35 3.86 2hc5A1 LEU 101 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 2hc5A1 LEU 101 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.57 2hc5A1 LEU 101 HG 0.09 0.06 0.09 -0.04 1.64 1.84 2hc5A1 LEU 101 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2hc5A1 LEU 101 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 2hc5A1 GLY 102 H -0.04 0.69 -0.16 -0.55 8.43 8.37 2hc5A1 GLY 102 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.77 2hc5A1 GLY 102 HA3 -0.04 0.05 0.29 -0.51 4.01 3.79 2hc5A1 LEU 103 H -0.08 0.27 -0.65 -0.55 8.37 7.36 2hc5A1 LEU 103 HA -0.14 0.05 0.67 -0.75 4.35 4.18 2hc5A1 LEU 103 HB2 -0.33 0.22 0.15 -0.04 1.64 1.65 2hc5A1 LEU 103 HB3 -0.36 -0.09 0.07 -0.04 1.64 1.22 2hc5A1 LEU 103 HG -0.08 0.52 0.15 -0.04 1.64 2.19 2hc5A1 LEU 103 HD13 -0.08 -0.06 0.00 -0.04 0.93 0.75 2hc5A1 LEU 103 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.75 2hc5A1 PHE 104 H 0.01 0.25 -0.29 -0.55 8.34 7.77 2hc5A1 PHE 104 HA -0.14 0.12 0.58 -0.75 4.62 4.43 2hc5A1 PHE 104 HB2 -0.22 0.13 0.18 -0.04 3.15 3.20 2hc5A1 PHE 104 HB3 -0.15 -0.17 -0.20 -0.04 3.06 2.50 2hc5A1 PHE 104 HD2 -0.38 0.10 -0.20 -0.04 7.28 6.76 2hc5A1 PHE 104 HE2 -0.90 -0.04 -0.03 -0.04 7.38 6.37 2hc5A1 PHE 104 HZ -0.18 -0.08 -0.01 -0.04 7.32 7.01 2hc5A1 VAL 105 H 0.03 0.53 0.15 -0.55 8.24 8.40 2hc5A1 VAL 105 HA -0.00 0.01 0.42 -0.75 4.13 3.81 2hc5A1 VAL 105 HB -0.04 -0.06 -0.06 -0.04 2.12 1.92 2hc5A1 VAL 105 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 2hc5A1 VAL 105 HG23 -0.06 0.10 -0.12 -0.04 0.95 0.83 2hc5A1 ASP 106 H -0.02 0.10 0.13 -0.55 8.40 8.06 2hc5A1 ASP 106 HA -0.03 0.20 0.60 -0.75 4.63 4.65 2hc5A1 ASP 106 HB2 -0.02 0.12 0.17 -0.04 2.71 2.95 2hc5A1 ASP 106 HB3 -0.02 -0.11 0.26 -0.04 2.70 2.80 2hc5A1 GLU 107 H -0.03 0.45 0.25 -0.55 8.60 8.72 2hc5A1 GLU 107 HA -0.01 0.03 0.42 -0.75 4.29 3.97 2hc5A1 GLU 107 HB2 -0.03 0.30 0.19 -0.04 2.09 2.51 2hc5A1 GLU 107 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.09 2hc5A1 GLU 107 HG2 -0.00 -0.07 0.15 -0.04 2.34 2.38 2hc5A1 GLU 107 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2hc5A1 LYS 108 H -0.01 0.75 -0.25 -0.55 8.42 8.36 2hc5A1 LYS 108 HA 0.01 0.12 0.51 -0.75 4.32 4.21 2hc5A1 LYS 108 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 2hc5A1 LYS 108 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2hc5A1 LYS 108 HG2 -0.01 0.12 -0.03 -0.04 1.46 1.51 2hc5A1 LYS 108 HG3 -0.01 -0.09 -0.59 -0.04 1.46 0.73 2hc5A1 LYS 108 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2hc5A1 LYS 108 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2hc5A1 LYS 108 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.86 2hc5A1 LYS 108 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2hc5A1 LYS 109 H -0.01 0.23 0.18 -0.55 8.42 8.27 2hc5A1 LYS 109 HA 0.00 0.10 0.48 -0.75 4.32 4.15 2hc5A1 LYS 109 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 2hc5A1 LYS 109 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 2hc5A1 LYS 109 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 2hc5A1 LYS 109 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 2hc5A1 LYS 109 HD2 -0.01 0.01 0.05 -0.04 1.69 1.69 2hc5A1 LYS 109 HD3 -0.01 -0.03 0.10 -0.04 1.68 1.70 2hc5A1 LYS 109 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 2hc5A1 LYS 109 HE3 -0.01 0.00 0.04 -0.04 2.99 2.99 2hc5A1 LEU 110 H -0.01 0.02 -0.37 -0.55 8.37 7.47 2hc5A1 LEU 110 HA -0.09 0.14 0.34 -0.75 4.35 4.00 2hc5A1 LEU 110 HB2 -0.21 -0.01 -0.04 -0.04 1.64 1.34 2hc5A1 LEU 110 HB3 -0.10 0.08 -0.02 -0.04 1.64 1.56 2hc5A1 LEU 110 HG 0.02 -0.10 -0.11 -0.04 1.64 1.41 2hc5A1 LEU 110 HD13 0.18 0.02 -0.14 -0.04 0.93 0.95 2hc5A1 LEU 110 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 2hc5A1 GLU 111 H 0.05 0.16 -0.33 -0.55 8.60 7.93 2hc5A1 GLU 111 HA 0.12 -0.02 0.17 -0.75 4.29 3.81 2hc5A1 GLU 111 HB2 0.04 0.10 -0.21 -0.04 2.09 1.98 2hc5A1 GLU 111 HB3 0.06 -0.00 0.18 -0.04 1.99 2.19 2hc5A1 GLU 111 HG2 0.07 0.06 0.05 -0.04 2.34 2.47 2hc5A1 GLU 111 HG3 0.06 -0.00 0.02 -0.04 2.34 2.38 2hc5A1 HIS 112 H 0.33 0.03 -0.62 -0.55 8.41 7.60 2hc5A1 HIS 112 HA -0.22 0.22 1.01 -0.75 4.63 4.89 2hc5A1 HIS 112 HB2 -0.07 -0.05 0.02 -0.04 3.26 3.12 2hc5A1 HIS 112 HB3 -0.03 0.19 -0.02 -0.04 3.20 3.30 2hc5A1 HIS 112 HD2 0.01 -0.10 -0.13 -0.04 6.97 6.71 2hc5A1 HIS 112 HE1 -0.09 -0.00 -0.03 -0.04 7.75 7.59 2hc5A1 HIS 113 H -0.53 0.32 -0.17 -0.55 8.41 7.48 2hc5A1 HIS 113 HA -0.06 0.11 0.44 -0.75 4.63 4.36 2hc5A1 HIS 113 HB2 -0.01 -0.04 -0.07 -0.04 3.26 3.10 2hc5A1 HIS 113 HB3 -0.02 0.02 -0.10 -0.04 3.20 3.06 2hc5A1 HIS 113 HD2 -0.01 -0.07 0.08 -0.04 6.97 6.92 2hc5A1 HIS 113 HE1 -0.01 0.04 0.03 -0.04 7.75 7.76 2hc5A1 HIS 114 H 0.02 0.33 0.10 -0.55 8.41 8.32 2hc5A1 HIS 114 HA 0.05 0.15 0.85 -0.75 4.63 4.93 2hc5A1 HIS 114 HB2 0.03 0.05 0.13 -0.04 3.26 3.43 2hc5A1 HIS 114 HB3 -0.01 -0.03 -0.03 -0.04 3.20 3.09 2hc5A1 HIS 114 HD2 -0.08 -0.01 -0.06 -0.04 6.97 6.78 2hc5A1 HIS 114 HE1 -0.12 0.02 -0.13 -0.04 7.75 7.48 2hc5A1 HIS 115 H 0.27 0.29 -0.09 -0.55 8.41 8.33 2hc5A1 HIS 115 HA 0.17 0.05 0.29 -0.75 4.63 4.38 2hc5A1 HIS 115 HB2 0.10 0.06 -0.01 -0.04 3.26 3.37 2hc5A1 HIS 115 HB3 0.11 0.03 0.17 -0.04 3.20 3.47 2hc5A1 HIS 115 HD2 0.07 -0.00 -0.06 -0.04 6.97 6.93 2hc5A1 HIS 115 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 2hc5A1 HIS 116 H 0.27 0.48 0.09 -0.55 8.41 8.71 2hc5A1 HIS 116 HA -0.14 0.03 0.31 -0.75 4.63 4.08 2hc5A1 HIS 116 HB2 -0.01 0.11 -0.07 -0.04 3.26 3.26 2hc5A1 HIS 116 HB3 -0.05 0.03 0.07 -0.04 3.20 3.21 2hc5A1 HIS 116 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.86 2hc5A1 HIS 116 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 2hc5A1 HIS 117 H -0.13 0.21 -0.07 -0.55 8.41 7.87 2hc5A1 HIS 117 HA -0.06 0.24 0.58 -0.75 4.63 4.64 2hc5A1 HIS 117 HB2 0.02 -0.03 -0.00 -0.04 3.26 3.21 2hc5A1 HIS 117 HB3 -0.00 0.02 0.05 -0.04 3.20 3.23 2hc5A1 HIS 117 HD2 0.08 -0.15 -0.21 -0.04 6.97 6.65 2hc5A1 HIS 117 HE1 0.03 0.08 0.05 -0.04 7.75 7.87