============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 33.988 51.270 26.710 -99.200 -91.000 PHE 8 1.000 36.303 51.909 21.344 -99.200 -91.000 TYR 13 0.840 33.246 49.456 17.778 -99.200 -91.000 TYR 18 0.840 30.114 48.953 12.629 -99.200 -91.000 TRP 34 1.040 17.974 41.735 11.824 -99.200 -91.000 TRP6 34 1.020 18.248 42.889 13.865 -99.200 -91.000 PHE 43 1.000 14.263 56.653 11.985 -99.200 -91.000 TYR 63 0.840 25.570 51.174 12.498 -99.200 -91.000 HIS 71 0.900 11.991 59.841 8.304 -99.200 -91.000 PHE 72 1.000 13.545 62.612 14.111 -99.200 -91.000 PHE 80 1.000 33.566 58.236 29.429 -99.200 -91.000 TRP 91 1.040 31.766 59.777 6.908 -99.200 -91.000 TRP6 91 1.020 29.535 60.542 6.990 -99.200 -91.000 PHE 99 1.000 34.838 52.546 8.463 -99.200 -91.000 TRP 101 1.040 31.027 55.379 8.340 -99.200 -91.000 TRP6 101 1.020 30.467 53.395 9.484 -99.200 -91.000 TYR 104 0.840 28.099 49.541 7.057 -99.200 -91.000 HIS 107 0.900 24.095 46.927 0.933 -99.200 -91.000 TRP 118 1.040 26.887 56.274 -3.251 -99.200 -91.000 TRP6 118 1.020 28.873 57.212 -2.393 -99.200 -91.000 HIS 138 0.900 28.015 54.304 33.480 -99.200 -91.000 PHE 160 1.000 25.491 46.757 18.393 -99.200 -91.000 PHE 172 1.000 20.444 47.651 29.237 -99.200 -91.000 HIS 178 0.900 21.724 57.497 34.874 -99.200 -91.000 HIS 188 0.900 7.958 57.381 18.546 -99.200 -91.000 TRP 199 1.040 34.673 38.021 25.627 -99.200 -91.000 TRP6 199 1.020 35.932 38.084 23.626 -99.200 -91.000 TYR 200 0.840 33.253 46.013 22.697 -99.200 -91.000 TYR 226 0.840 11.805 54.505 26.726 -99.200 -91.000 TYR 234 0.840 21.756 38.773 12.466 -99.200 -91.000 HIS 239 0.900 30.759 34.278 6.813 -99.200 -91.000 PHE 251 1.000 18.964 45.144 22.593 -99.200 -91.000 PHE 252 1.000 14.875 48.506 15.654 -99.200 -91.000 TRP 254 1.040 9.179 52.587 17.382 -99.200 -91.000 TRP6 254 1.020 7.500 52.170 15.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hccA1 VAL 23 HA 0.07 -0.00 0.26 -0.75 4.13 3.70 3hccA1 VAL 23 HB 0.11 -0.02 0.05 -0.04 2.12 2.22 3hccA1 VAL 23 HG13 0.29 -0.00 -0.01 -0.04 0.97 1.20 3hccA1 VAL 23 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 3hccA1 ALA 24 H 0.04 0.25 0.13 -0.55 8.40 8.27 3hccA1 ALA 24 HA 0.06 0.04 0.39 -0.75 4.34 4.07 3hccA1 ALA 24 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 3hccA1 SER 25 H 0.08 0.15 -0.35 -0.55 8.46 7.80 3hccA1 SER 25 HA 0.11 0.12 0.53 -0.75 4.49 4.50 3hccA1 SER 25 HB2 0.06 0.00 0.05 -0.04 3.95 4.02 3hccA1 SER 25 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 3hccA1 ALA 26 H 0.06 0.22 -0.16 -0.55 8.40 7.97 3hccA1 ALA 26 HA -0.00 0.06 0.50 -0.75 4.34 4.14 3hccA1 ALA 26 HB3 -0.08 0.05 0.13 -0.04 1.41 1.47 3hccA1 TYR 27 H 0.19 0.56 -0.11 -0.55 8.29 8.38 3hccA1 TYR 27 HA 0.14 -0.01 0.34 -0.75 4.56 4.27 3hccA1 TYR 27 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 3hccA1 TYR 27 HB3 0.07 -0.07 0.10 -0.04 2.98 3.04 3hccA1 TYR 27 HD2 -0.18 0.00 -0.04 -0.04 7.15 6.88 3hccA1 TYR 27 HE2 -0.01 0.08 0.02 -0.04 6.85 6.90 3hccA1 GLN 28 H 0.15 0.32 -1.07 -0.55 8.47 7.32 3hccA1 GLN 28 HA 0.16 0.06 0.61 -0.75 4.36 4.43 3hccA1 GLN 28 HB2 0.09 0.27 0.11 -0.04 2.15 2.59 3hccA1 GLN 28 HB3 0.08 -0.06 0.14 -0.04 2.02 2.14 3hccA1 GLN 28 HG2 0.18 0.28 0.11 -0.04 2.40 2.92 3hccA1 GLN 28 HG3 0.10 -0.06 0.07 -0.04 2.39 2.46 3hccA1 GLN 28 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 3hccA1 GLN 28 HE22 0.21 0.09 0.00 -0.04 7.69 7.95 3hccA1 ARG 29 H 0.11 0.45 -0.14 -0.55 8.46 8.33 3hccA1 ARG 29 HA 0.07 0.19 0.83 -0.75 4.34 4.69 3hccA1 ARG 29 HB2 0.03 0.02 0.01 -0.04 1.90 1.92 3hccA1 ARG 29 HB3 0.03 -0.10 0.05 -0.04 1.80 1.73 3hccA1 ARG 29 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.60 3hccA1 ARG 29 HG3 0.05 -0.01 -0.33 -0.04 1.67 1.34 3hccA1 ARG 29 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3hccA1 ARG 29 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 3hccA1 PHE 30 H 0.27 0.17 -0.33 -0.55 8.34 7.89 3hccA1 PHE 30 HA 0.04 0.02 0.46 -0.75 4.62 4.39 3hccA1 PHE 30 HB2 0.14 -0.03 0.12 -0.04 3.15 3.34 3hccA1 PHE 30 HB3 0.15 0.10 0.14 -0.04 3.06 3.42 3hccA1 PHE 30 HD2 0.09 -0.02 -0.16 -0.04 7.28 7.15 3hccA1 PHE 30 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.32 3hccA1 PHE 30 HZ -0.83 0.02 -0.05 -0.04 7.32 6.41 3hccA1 GLU 31 H -0.31 0.50 0.31 -0.55 8.60 8.55 3hccA1 GLU 31 HA -0.01 0.26 0.92 -0.75 4.29 4.71 3hccA1 GLU 31 HB2 -0.10 -0.10 0.14 -0.04 2.09 1.99 3hccA1 GLU 31 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.93 3hccA1 GLU 31 HG2 0.00 0.10 0.00 -0.04 2.34 2.40 3hccA1 GLU 31 HG3 -0.03 0.24 0.27 -0.04 2.34 2.78 3hccA1 PRO 32 HA 0.12 0.06 0.34 -0.51 4.44 4.45 3hccA1 PRO 32 HB2 0.10 0.04 0.06 -0.04 2.28 2.44 3hccA1 PRO 32 HB3 0.17 0.06 0.04 -0.04 2.02 2.24 3hccA1 PRO 32 HG2 0.14 0.11 -0.06 -0.04 2.03 2.19 3hccA1 PRO 32 HG3 0.28 -0.02 -0.12 -0.04 2.03 2.14 3hccA1 PRO 32 HD2 0.08 0.11 0.22 -0.04 3.68 4.05 3hccA1 PRO 32 HD3 0.20 0.47 0.11 -0.04 3.65 4.39 3hccA1 ARG 33 H 0.03 0.17 -0.16 -0.55 8.46 7.94 3hccA1 ARG 33 HA 0.02 0.11 0.38 -0.75 4.34 4.09 3hccA1 ARG 33 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 3hccA1 ARG 33 HB3 0.05 0.06 0.04 -0.04 1.80 1.90 3hccA1 ARG 33 HG2 0.07 -0.04 -0.01 -0.04 1.67 1.65 3hccA1 ARG 33 HG3 0.05 0.02 0.03 -0.04 1.67 1.73 3hccA1 ARG 33 HD2 0.07 0.07 0.00 -0.04 3.22 3.32 3hccA1 ARG 33 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 3hccA1 ALA 34 H -0.03 0.14 -0.26 -0.55 8.40 7.71 3hccA1 ALA 34 HA -0.01 0.11 0.55 -0.75 4.34 4.24 3hccA1 ALA 34 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 3hccA1 TYR 35 H -0.02 0.48 -0.15 -0.55 8.29 8.05 3hccA1 TYR 35 HA -0.03 0.12 0.55 -0.75 4.56 4.44 3hccA1 TYR 35 HB2 -0.40 -0.02 0.06 -0.04 3.06 2.65 3hccA1 TYR 35 HB3 -0.08 0.10 0.15 -0.04 2.98 3.11 3hccA1 TYR 35 HD2 0.23 0.04 -0.09 -0.04 7.15 7.29 3hccA1 TYR 35 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 3hccA1 LEU 36 H 0.06 0.68 0.03 -0.55 8.37 8.60 3hccA1 LEU 36 HA -0.09 0.01 0.37 -0.75 4.35 3.89 3hccA1 LEU 36 HB2 -0.19 0.06 0.12 -0.04 1.64 1.59 3hccA1 LEU 36 HB3 -0.98 -0.02 -0.03 -0.04 1.64 0.57 3hccA1 LEU 36 HG 0.00 0.06 0.05 -0.04 1.64 1.71 3hccA1 LEU 36 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.61 3hccA1 LEU 36 HD23 -0.63 0.02 -0.11 -0.04 0.89 0.12 3hccA1 ARG 37 H -0.04 0.37 -0.45 -0.55 8.46 7.79 3hccA1 ARG 37 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3hccA1 ARG 37 HB2 0.01 0.12 0.16 -0.04 1.90 2.14 3hccA1 ARG 37 HB3 -0.02 0.08 0.17 -0.04 1.80 1.98 3hccA1 ARG 37 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.49 3hccA1 ARG 37 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 3hccA1 ARG 37 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3hccA1 ARG 37 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 3hccA1 ASN 38 H -0.10 0.45 -0.15 -0.55 8.53 8.18 3hccA1 ASN 38 HA -0.09 0.03 0.44 -0.75 4.76 4.38 3hccA1 ASN 38 HB2 -0.15 0.10 0.21 -0.04 2.88 3.00 3hccA1 ASN 38 HB3 -0.11 -0.09 0.07 -0.04 2.79 2.62 3hccA1 ASN 38 HD21 0.03 -0.18 -0.07 -0.04 7.03 6.77 3hccA1 ASN 38 HD22 0.05 0.23 0.02 -0.04 7.74 8.00 3hccA1 ASN 39 H -0.27 0.23 -0.35 -0.55 8.53 7.60 3hccA1 ASN 39 HA -0.42 0.18 0.88 -0.75 4.76 4.63 3hccA1 ASN 39 HB2 -0.75 0.10 -0.02 -0.04 2.88 2.17 3hccA1 ASN 39 HB3 -1.06 -0.07 -0.02 -0.04 2.79 1.61 3hccA1 ASN 39 HD21 -0.38 -0.00 -0.04 -0.04 7.03 6.57 3hccA1 ASN 39 HD22 -1.11 0.18 0.02 -0.04 7.74 6.80 3hccA1 TYR 40 H -0.13 0.43 0.04 -0.55 8.29 8.08 3hccA1 TYR 40 HA 0.04 0.15 0.79 -0.75 4.56 4.78 3hccA1 TYR 40 HB2 -0.37 0.11 0.10 -0.04 3.06 2.86 3hccA1 TYR 40 HB3 -0.25 -0.08 0.14 -0.04 2.98 2.74 3hccA1 TYR 40 HD2 -0.25 0.01 -0.07 -0.04 7.15 6.80 3hccA1 TYR 40 HE2 -0.50 -0.01 -0.12 -0.04 6.85 6.18 3hccA1 ALA 41 H -0.03 0.22 -0.02 -0.55 8.40 8.02 3hccA1 ALA 41 HA 0.05 0.16 0.75 -0.75 4.34 4.55 3hccA1 ALA 41 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 3hccA1 PRO 42 HA -0.04 -0.17 0.16 -0.51 4.44 3.88 3hccA1 PRO 42 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.28 3hccA1 PRO 42 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 3hccA1 PRO 42 HG2 -0.03 0.06 0.04 -0.04 2.03 2.06 3hccA1 PRO 42 HG3 -0.03 0.02 -0.05 -0.04 2.03 1.93 3hccA1 PRO 42 HD2 -0.02 0.14 0.15 -0.04 3.68 3.92 3hccA1 PRO 42 HD3 -0.02 0.17 0.10 -0.04 3.65 3.86 3hccA1 PRO 43 HA -0.03 -0.01 0.38 -0.51 4.44 4.28 3hccA1 PRO 43 HB2 -0.20 0.04 -0.03 -0.04 2.28 2.05 3hccA1 PRO 43 HB3 -0.11 0.03 0.11 -0.04 2.02 2.00 3hccA1 PRO 43 HG2 -0.17 0.02 0.14 -0.04 2.03 1.97 3hccA1 PRO 43 HG3 -0.23 0.11 0.12 -0.04 2.03 1.99 3hccA1 PRO 43 HD2 -0.10 0.21 0.54 -0.04 3.68 4.29 3hccA1 PRO 43 HD3 -0.08 0.07 0.08 -0.04 3.65 3.68 3hccA1 ARG 44 H -0.12 0.39 0.02 -0.55 8.46 8.20 3hccA1 ARG 44 HA -0.10 0.01 0.45 -0.75 4.34 3.95 3hccA1 ARG 44 HB2 -0.21 0.13 -0.05 -0.04 1.90 1.73 3hccA1 ARG 44 HB3 -0.22 -0.00 0.06 -0.04 1.80 1.60 3hccA1 ARG 44 HG2 -0.14 -0.08 0.08 -0.04 1.67 1.48 3hccA1 ARG 44 HG3 -0.16 0.02 0.11 -0.04 1.67 1.60 3hccA1 ARG 44 HD2 -0.25 0.19 0.16 -0.04 3.22 3.27 3hccA1 ARG 44 HD3 -0.26 -0.06 0.07 -0.04 3.22 2.93 3hccA1 GLY 45 H -0.06 0.38 -0.86 -0.55 8.43 7.34 3hccA1 GLY 45 HA2 0.09 0.15 0.33 -0.51 4.01 4.06 3hccA1 GLY 45 HA3 0.06 0.04 -0.53 -0.51 4.01 3.06 3hccA1 ASP 46 H -0.06 0.30 -0.74 -0.55 8.40 7.35 3hccA1 ASP 46 HA -0.09 0.07 0.71 -0.75 4.63 4.56 3hccA1 ASP 46 HB2 -0.03 -0.07 0.08 -0.04 2.71 2.65 3hccA1 ASP 46 HB3 -0.02 0.16 0.18 -0.04 2.70 2.98 3hccA1 LEU 47 H -0.23 0.20 0.06 -0.55 8.37 7.85 3hccA1 LEU 47 HA -0.28 0.17 0.38 -0.75 4.35 3.87 3hccA1 LEU 47 HB2 -1.07 0.00 -0.06 -0.04 1.64 0.47 3hccA1 LEU 47 HB3 -1.12 0.02 -0.00 -0.04 1.64 0.50 3hccA1 LEU 47 HG -0.57 0.10 -0.09 -0.04 1.64 1.04 3hccA1 LEU 47 HD13 -1.07 0.01 -0.24 -0.04 0.93 -0.41 3hccA1 LEU 47 HD23 -0.46 -0.04 -0.46 -0.04 0.89 -0.11 3hccA1 CYS 48 H -0.07 0.00 -0.36 -0.55 8.50 7.53 3hccA1 CYS 48 HA 0.10 0.11 0.31 -0.75 4.58 4.34 3hccA1 CYS 48 HB2 -0.01 -0.05 0.03 -0.04 2.97 2.90 3hccA1 CYS 48 HB3 0.01 0.04 -0.05 -0.04 2.97 2.93 3hccA1 ASN 49 H -0.01 0.11 -0.23 -0.55 8.53 7.85 3hccA1 ASN 49 HA 0.02 0.24 0.81 -0.75 4.76 5.07 3hccA1 ASN 49 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.86 3hccA1 ASN 49 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 3hccA1 ASN 49 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 3hccA1 ASN 49 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.65 3hccA1 PRO 50 HA 0.06 0.11 0.32 -0.51 4.44 4.41 3hccA1 PRO 50 HB2 0.06 0.01 -0.03 -0.04 2.28 2.28 3hccA1 PRO 50 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 3hccA1 PRO 50 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 3hccA1 PRO 50 HG3 0.04 0.10 0.10 -0.04 2.03 2.23 3hccA1 PRO 50 HD2 0.03 0.02 0.21 -0.04 3.68 3.89 3hccA1 PRO 50 HD3 0.03 0.37 0.39 -0.04 3.65 4.41 3hccA1 ASN 51 H 0.06 0.03 -0.45 -0.55 8.53 7.62 3hccA1 ASN 51 HA 0.15 0.17 0.46 -0.75 4.76 4.79 3hccA1 ASN 51 HB2 0.05 -0.03 -0.01 -0.04 2.88 2.85 3hccA1 ASN 51 HB3 0.08 0.00 0.14 -0.04 2.79 2.97 3hccA1 ASN 51 HD21 0.02 0.02 -0.01 -0.04 7.03 7.03 3hccA1 ASN 51 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 3hccA1 GLY 52 H 0.06 0.40 -0.46 -0.55 8.43 7.88 3hccA1 GLY 52 HA2 0.12 0.10 0.63 -0.51 4.01 4.34 3hccA1 GLY 52 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 3hccA1 VAL 53 H -0.08 0.18 0.16 -0.55 8.24 7.94 3hccA1 VAL 53 HA -0.97 0.10 0.34 -0.75 4.13 2.85 3hccA1 VAL 53 HB -0.21 0.03 0.06 -0.04 2.12 1.96 3hccA1 VAL 53 HG13 -0.14 0.02 -0.00 -0.04 0.97 0.81 3hccA1 VAL 53 HG23 -0.25 -0.01 -0.05 -0.04 0.95 0.60 3hccA1 GLY 54 H -0.09 0.15 -0.14 -0.55 8.43 7.80 3hccA1 GLY 54 HA2 0.02 0.04 0.42 -0.51 4.01 3.98 3hccA1 GLY 54 HA3 -0.06 0.14 0.22 -0.51 4.01 3.80 3hccA1 PRO 55 HA 0.00 0.02 0.38 -0.51 4.44 4.33 3hccA1 PRO 55 HB2 0.06 0.25 0.01 -0.04 2.28 2.56 3hccA1 PRO 55 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 3hccA1 PRO 55 HG2 -0.02 0.29 -0.04 -0.04 2.03 2.23 3hccA1 PRO 55 HG3 -0.12 0.09 -0.02 -0.04 2.03 1.93 3hccA1 PRO 55 HD2 -0.04 -0.02 -0.30 -0.04 3.68 3.28 3hccA1 PRO 55 HD3 -0.13 0.08 -0.01 -0.04 3.65 3.55 3hccA1 TRP 56 H 0.12 0.39 -0.42 -0.55 7.97 7.51 3hccA1 TRP 56 HA -0.06 0.05 0.33 -0.75 4.62 4.18 3hccA1 TRP 56 HB2 -0.18 0.16 0.02 -0.04 3.23 3.20 3hccA1 TRP 56 HB3 -0.43 0.04 0.05 -0.04 3.23 2.85 3hccA1 TRP 56 HD1 0.12 0.05 -0.03 -0.04 7.22 7.32 3hccA1 TRP 56 HE1 0.13 0.02 -0.12 -0.04 10.20 10.19 3hccA1 TRP 56 HE3 -0.13 0.09 -0.25 -0.04 7.59 7.26 3hccA1 TRP 56 HZ2 0.16 -0.10 -0.43 -0.04 7.44 7.04 3hccA1 TRP 56 HZ3 0.04 0.00 -0.27 -0.04 7.13 6.87 3hccA1 TRP 56 HH2 0.20 -0.05 -0.41 -0.04 7.19 6.88 3hccA1 LYS 57 H 0.20 0.53 -0.17 -0.55 8.42 8.43 3hccA1 LYS 57 HA -0.15 -0.00 0.40 -0.75 4.32 3.81 3hccA1 LYS 57 HB2 0.16 0.10 0.14 -0.04 1.87 2.23 3hccA1 LYS 57 HB3 0.26 -0.07 -0.05 -0.04 1.79 1.88 3hccA1 LYS 57 HG2 0.49 -0.07 -0.03 -0.04 1.46 1.81 3hccA1 LYS 57 HG3 0.32 0.31 0.09 -0.04 1.46 2.13 3hccA1 LYS 57 HD2 0.48 -0.06 -0.07 -0.04 1.69 2.00 3hccA1 LYS 57 HD3 0.51 -0.06 -0.08 -0.04 1.68 2.01 3hccA1 LYS 57 HE2 0.05 0.03 -0.18 -0.04 2.99 2.84 3hccA1 LYS 57 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 3hccA1 LEU 58 H 0.04 0.55 -0.15 -0.55 8.37 8.27 3hccA1 LEU 58 HA 0.05 -0.03 0.33 -0.75 4.35 3.95 3hccA1 LEU 58 HB2 0.04 0.13 0.04 -0.04 1.64 1.81 3hccA1 LEU 58 HB3 0.07 -0.04 -0.05 -0.04 1.64 1.59 3hccA1 LEU 58 HG 0.17 0.12 0.01 -0.04 1.64 1.90 3hccA1 LEU 58 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 3hccA1 LEU 58 HD23 0.28 -0.04 -0.03 -0.04 0.89 1.06 3hccA1 ARG 59 H -0.13 0.58 -0.29 -0.55 8.46 8.06 3hccA1 ARG 59 HA -0.12 0.03 0.39 -0.75 4.34 3.88 3hccA1 ARG 59 HB2 -0.12 0.25 0.12 -0.04 1.90 2.12 3hccA1 ARG 59 HB3 -0.33 0.02 0.05 -0.04 1.80 1.50 3hccA1 ARG 59 HG2 -0.13 -0.03 -0.07 -0.04 1.67 1.40 3hccA1 ARG 59 HG3 -0.08 0.00 0.02 -0.04 1.67 1.57 3hccA1 ARG 59 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3hccA1 ARG 59 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 3hccA1 CYS 60 H -0.65 0.59 -0.10 -0.55 8.50 7.79 3hccA1 CYS 60 HA -0.69 0.00 0.34 -0.75 4.58 3.48 3hccA1 CYS 60 HB2 -1.09 0.13 0.14 -0.04 2.97 2.11 3hccA1 CYS 60 HB3 -2.53 -0.07 -0.09 -0.04 2.97 0.25 3hccA1 LEU 61 H -0.40 0.53 -0.16 -0.55 8.37 7.79 3hccA1 LEU 61 HA -0.24 0.01 0.34 -0.75 4.35 3.71 3hccA1 LEU 61 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 3hccA1 LEU 61 HB3 0.12 -0.08 -0.08 -0.04 1.64 1.57 3hccA1 LEU 61 HG -0.09 0.00 -0.02 -0.04 1.64 1.50 3hccA1 LEU 61 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.81 3hccA1 LEU 61 HD23 0.13 0.00 -0.03 -0.04 0.89 0.94 3hccA1 ALA 62 H -0.11 0.66 -0.16 -0.55 8.40 8.24 3hccA1 ALA 62 HA 0.07 -0.02 0.34 -0.75 4.34 3.97 3hccA1 ALA 62 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 3hccA1 GLN 63 H -0.18 0.65 -0.14 -0.55 8.47 8.25 3hccA1 GLN 63 HA -0.08 0.07 0.34 -0.75 4.36 3.93 3hccA1 GLN 63 HB2 -0.20 0.05 0.09 -0.04 2.15 2.06 3hccA1 GLN 63 HB3 -0.09 -0.06 -0.03 -0.04 2.02 1.80 3hccA1 GLN 63 HG2 -0.07 -0.01 -0.01 -0.04 2.40 2.27 3hccA1 GLN 63 HG3 -0.14 0.27 0.08 -0.04 2.39 2.56 3hccA1 GLN 63 HE21 -0.05 -0.06 -0.05 -0.04 6.97 6.76 3hccA1 GLN 63 HE22 -0.06 0.03 -0.04 -0.04 7.69 7.59 3hccA1 THR 64 H -0.29 0.49 -0.21 -0.55 8.28 7.72 3hccA1 THR 64 HA -0.47 0.01 0.34 -0.75 4.39 3.51 3hccA1 THR 64 HB -0.60 0.07 0.11 -0.04 4.32 3.86 3hccA1 THR 64 HG23 -1.44 -0.02 -0.13 -0.04 1.22 -0.41 3hccA1 PHE 65 H -0.30 0.51 -0.10 -0.55 8.34 7.89 3hccA1 PHE 65 HA -0.45 0.01 0.46 -0.75 4.62 3.89 3hccA1 PHE 65 HB2 -0.20 0.09 0.02 -0.04 3.15 3.01 3hccA1 PHE 65 HB3 -0.65 0.04 -0.01 -0.04 3.06 2.41 3hccA1 PHE 65 HD2 -0.26 0.14 -0.07 -0.04 7.28 7.04 3hccA1 PHE 65 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.25 3hccA1 PHE 65 HZ -0.08 -0.03 -0.10 -0.04 7.32 7.07 3hccA1 ALA 66 H -0.08 0.31 -0.63 -0.55 8.40 7.45 3hccA1 ALA 66 HA 0.04 0.04 0.42 -0.75 4.34 4.08 3hccA1 ALA 66 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 3hccA1 THR 67 H -0.16 0.39 -0.55 -0.55 8.28 7.42 3hccA1 THR 67 HA 0.00 0.10 0.65 -0.75 4.39 4.39 3hccA1 THR 67 HB 0.07 -0.05 0.10 -0.04 4.32 4.40 3hccA1 THR 67 HG23 -0.07 0.04 0.08 -0.04 1.22 1.23 3hccA1 GLY 68 H -0.06 0.45 -0.20 -0.55 8.43 8.07 3hccA1 GLY 68 HA2 0.05 0.11 0.29 -0.51 4.01 3.94 3hccA1 GLY 68 HA3 0.04 0.07 0.45 -0.51 4.01 4.06 3hccA1 GLU 69 H -0.06 0.05 -0.39 -0.55 8.60 7.65 3hccA1 GLU 69 HA 0.08 0.18 0.62 -0.75 4.29 4.41 3hccA1 GLU 69 HB2 0.22 -0.02 -0.05 -0.04 2.09 2.21 3hccA1 GLU 69 HB3 0.24 -0.01 0.08 -0.04 1.99 2.27 3hccA1 GLU 69 HG2 0.12 0.01 -0.08 -0.04 2.34 2.35 3hccA1 GLU 69 HG3 0.10 0.16 -0.22 -0.04 2.34 2.34 3hccA1 VAL 70 H -0.14 0.09 -0.21 -0.55 8.24 7.42 3hccA1 VAL 70 HA -0.15 0.22 0.90 -0.75 4.13 4.34 3hccA1 VAL 70 HB -0.28 -0.03 0.08 -0.04 2.12 1.85 3hccA1 VAL 70 HG13 0.14 0.00 -0.14 -0.04 0.97 0.93 3hccA1 VAL 70 HG23 -0.87 -0.01 -0.19 -0.04 0.95 -0.17 3hccA1 SER 71 H 0.19 0.31 0.06 -0.55 8.46 8.47 3hccA1 SER 71 HA -0.45 0.23 0.74 -0.75 4.49 4.25 3hccA1 SER 71 HB2 -0.10 -0.04 0.12 -0.04 3.95 3.88 3hccA1 SER 71 HB3 -0.01 0.06 -0.22 -0.04 3.93 3.72 3hccA1 GLY 72 H -0.36 0.40 0.26 -0.55 8.43 8.18 3hccA1 GLY 72 HA2 0.05 0.00 0.33 -0.51 4.01 3.89 3hccA1 GLY 72 HA3 0.25 0.10 0.74 -0.51 4.01 4.59 3hccA1 ARG 73 H 0.18 0.04 0.25 -0.55 8.46 8.38 3hccA1 ARG 73 HA 0.08 0.16 1.06 -0.75 4.34 4.89 3hccA1 ARG 73 HB2 0.05 0.01 0.03 -0.04 1.90 1.95 3hccA1 ARG 73 HB3 0.08 0.00 0.15 -0.04 1.80 1.99 3hccA1 ARG 73 HG2 0.06 -0.01 -0.05 -0.04 1.67 1.62 3hccA1 ARG 73 HG3 0.03 0.01 0.08 -0.04 1.67 1.75 3hccA1 ARG 73 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 3hccA1 ARG 73 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 3hccA1 THR 74 H 0.18 -0.01 0.27 -0.55 8.28 8.17 3hccA1 THR 74 HA 0.10 0.41 1.08 -0.75 4.39 5.22 3hccA1 THR 74 HB 0.05 0.02 0.06 -0.04 4.32 4.41 3hccA1 THR 74 HG23 0.06 -0.17 0.13 -0.04 1.22 1.20 3hccA1 LEU 75 H -0.02 0.66 0.41 -0.55 8.37 8.88 3hccA1 LEU 75 HA -0.23 0.16 0.76 -0.75 4.35 4.29 3hccA1 LEU 75 HB2 -0.93 0.05 -0.29 -0.04 1.64 0.43 3hccA1 LEU 75 HB3 -0.20 0.02 -0.07 -0.04 1.64 1.35 3hccA1 LEU 75 HG -0.36 0.04 -0.21 -0.04 1.64 1.07 3hccA1 LEU 75 HD13 -0.62 0.00 -0.25 -0.04 0.93 0.02 3hccA1 LEU 75 HD23 -0.14 -0.03 -0.45 -0.04 0.89 0.23 3hccA1 ILE 76 H -0.11 0.59 0.33 -0.55 8.25 8.51 3hccA1 ILE 76 HA -0.06 0.24 1.17 -0.75 4.18 4.78 3hccA1 ILE 76 HB -0.04 -0.01 0.11 -0.04 1.89 1.91 3hccA1 ILE 76 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.39 3hccA1 ILE 76 HG13 -0.04 -0.10 -0.34 -0.04 1.21 0.70 3hccA1 ILE 76 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3hccA1 ILE 76 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.79 3hccA1 ASP 77 H -0.06 0.79 0.35 -0.55 8.40 8.92 3hccA1 ASP 77 HA -0.08 0.29 1.01 -0.75 4.63 5.10 3hccA1 ASP 77 HB2 -0.10 0.02 -0.03 -0.04 2.71 2.55 3hccA1 ASP 77 HB3 -0.09 -0.03 0.23 -0.04 2.70 2.77 3hccA1 ILE 78 H -0.07 0.81 0.41 -0.55 8.25 8.85 3hccA1 ILE 78 HA -0.05 0.06 0.51 -0.75 4.18 3.94 3hccA1 ILE 78 HB -0.06 -0.07 0.13 -0.04 1.89 1.84 3hccA1 ILE 78 HG12 -0.05 0.16 -0.03 -0.04 1.49 1.53 3hccA1 ILE 78 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.05 3hccA1 ILE 78 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3hccA1 ILE 78 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.58 3hccA1 GLY 79 H -0.06 0.14 0.05 -0.55 8.43 8.01 3hccA1 GLY 79 HA2 -0.08 -0.11 0.31 -0.51 4.01 3.62 3hccA1 GLY 79 HA3 -0.08 0.03 0.44 -0.51 4.01 3.89 3hccA1 SER 80 H -0.07 0.57 0.17 -0.55 8.46 8.59 3hccA1 SER 80 HA -0.10 -0.00 0.21 -0.75 4.49 3.84 3hccA1 SER 80 HB2 -0.06 0.12 0.13 -0.04 3.95 4.10 3hccA1 SER 80 HB3 -0.11 0.09 0.01 -0.04 3.93 3.88 3hccA1 GLY 81 H -0.07 -0.04 -0.21 -0.55 8.43 7.56 3hccA1 GLY 81 HA2 -0.08 -0.10 0.27 -0.51 4.01 3.58 3hccA1 GLY 81 HA3 -0.05 0.14 0.54 -0.51 4.01 4.13 3hccA1 PRO 82 HA 0.08 0.22 0.61 -0.51 4.44 4.84 3hccA1 PRO 82 HB2 0.11 0.02 0.10 -0.04 2.28 2.47 3hccA1 PRO 82 HB3 0.15 -0.04 0.08 -0.04 2.02 2.16 3hccA1 PRO 82 HG2 0.24 0.06 -0.10 -0.04 2.03 2.19 3hccA1 PRO 82 HG3 0.29 -0.00 0.06 -0.04 2.03 2.34 3hccA1 PRO 82 HD2 0.09 0.18 0.19 -0.04 3.68 4.10 3hccA1 PRO 82 HD3 0.15 0.02 0.10 -0.04 3.65 3.89 3hccA1 THR 83 H -0.04 0.42 -0.34 -0.55 8.28 7.78 3hccA1 THR 83 HA -0.02 0.17 0.86 -0.75 4.39 4.65 3hccA1 THR 83 HB -0.45 -0.19 0.05 -0.04 4.32 3.68 3hccA1 THR 83 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 3hccA1 VAL 84 H -1.96 0.00 0.16 -0.55 8.24 5.89 3hccA1 VAL 84 HA -0.59 0.30 0.84 -0.75 4.13 3.93 3hccA1 VAL 84 HB -0.75 0.06 -0.00 -0.04 2.12 1.38 3hccA1 VAL 84 HG13 -0.70 0.04 -0.27 -0.04 0.97 0.01 3hccA1 VAL 84 HG23 -2.13 -0.01 -0.16 -0.04 0.95 -1.39 3hccA1 TYR 85 H -1.27 0.03 0.10 -0.55 8.29 6.60 3hccA1 TYR 85 HA -0.41 0.07 0.29 -0.75 4.56 3.75 3hccA1 TYR 85 HB2 -0.06 0.04 0.04 -0.04 3.06 3.04 3hccA1 TYR 85 HB3 -0.83 -0.01 0.12 -0.04 2.98 2.22 3hccA1 TYR 85 HD2 -0.38 -0.04 -0.19 -0.04 7.15 6.49 3hccA1 TYR 85 HE2 0.06 0.04 -0.13 -0.04 6.85 6.78 3hccA1 GLN 86 H -1.14 0.10 -0.53 -0.55 8.47 6.35 3hccA1 GLN 86 HA -0.37 0.08 0.23 -0.75 4.36 3.55 3hccA1 GLN 86 HB2 -0.29 0.03 -0.00 -0.04 2.15 1.85 3hccA1 GLN 86 HB3 -0.88 -0.03 -0.06 -0.04 2.02 1.00 3hccA1 GLN 86 HG2 -0.34 0.08 -0.34 -0.04 2.40 1.75 3hccA1 GLN 86 HG3 -0.27 -0.00 -0.19 -0.04 2.39 1.89 3hccA1 GLN 86 HE21 -0.28 0.31 -0.06 -0.04 6.97 6.90 3hccA1 GLN 86 HE22 -0.23 -0.07 -0.10 -0.04 7.69 7.24 3hccA1 LEU 87 H -0.30 0.39 -0.64 -0.55 8.37 7.27 3hccA1 LEU 87 HA -0.10 0.19 0.88 -0.75 4.35 4.57 3hccA1 LEU 87 HB2 -0.17 0.10 -0.07 -0.04 1.64 1.46 3hccA1 LEU 87 HB3 -0.10 0.02 0.00 -0.04 1.64 1.52 3hccA1 LEU 87 HG -0.23 -0.12 -0.34 -0.04 1.64 0.90 3hccA1 LEU 87 HD13 -0.12 0.02 -0.13 -0.04 0.93 0.65 3hccA1 LEU 87 HD23 -0.11 0.06 -0.24 -0.04 0.89 0.56 3hccA1 LEU 88 H -0.10 0.32 -0.05 -0.55 8.37 7.99 3hccA1 LEU 88 HA -0.00 0.09 0.28 -0.75 4.35 3.97 3hccA1 LEU 88 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 3hccA1 LEU 88 HB3 0.08 0.01 -0.05 -0.04 1.64 1.64 3hccA1 LEU 88 HG -0.11 0.02 -0.02 -0.04 1.64 1.49 3hccA1 LEU 88 HD13 0.14 0.02 -0.19 -0.04 0.93 0.86 3hccA1 LEU 88 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 3hccA1 SER 89 H 0.01 0.09 -0.21 -0.55 8.46 7.81 3hccA1 SER 89 HA 0.00 0.14 0.49 -0.75 4.49 4.36 3hccA1 SER 89 HB2 0.12 -0.06 -0.17 -0.04 3.95 3.79 3hccA1 SER 89 HB3 0.12 0.13 -0.18 -0.04 3.93 3.96 3hccA1 ALA 90 H -0.18 -0.04 -0.46 -0.55 8.40 7.18 3hccA1 ALA 90 HA -1.74 0.11 0.26 -0.75 4.34 2.21 3hccA1 ALA 90 HB3 -0.18 0.01 -0.02 -0.04 1.41 1.18 3hccA1 CYS 91 H -0.10 0.49 -0.31 -0.55 8.50 8.03 3hccA1 CYS 91 HA 0.01 0.05 -0.00 -0.75 4.58 3.88 3hccA1 CYS 91 HB2 0.01 0.05 -0.07 -0.04 2.97 2.92 3hccA1 CYS 91 HB3 -0.02 0.03 0.01 -0.04 2.97 2.96 3hccA1 SER 92 H -0.05 0.23 -0.53 -0.55 8.46 7.56 3hccA1 SER 92 HA -0.09 0.09 0.44 -0.75 4.49 4.17 3hccA1 SER 92 HB2 -0.17 -0.05 0.09 -0.04 3.95 3.79 3hccA1 SER 92 HB3 -0.08 -0.06 0.01 -0.04 3.93 3.76 3hccA1 HIS 93 H 0.01 0.57 -0.28 -0.55 8.41 8.17 3hccA1 HIS 93 HA -0.24 0.16 0.92 -0.75 4.63 4.71 3hccA1 HIS 93 HB2 -0.22 0.08 0.04 -0.04 3.26 3.13 3hccA1 HIS 93 HB3 -0.52 -0.04 0.18 -0.04 3.20 2.79 3hccA1 HIS 93 HD2 -0.09 -0.04 0.04 -0.04 6.97 6.83 3hccA1 HIS 93 HE1 -0.04 -0.05 -0.11 -0.04 7.75 7.50 3hccA1 PHE 94 H 0.06 0.33 -0.25 -0.55 8.34 7.93 3hccA1 PHE 94 HA 0.01 0.17 0.67 -0.75 4.62 4.72 3hccA1 PHE 94 HB2 -0.02 -0.05 -0.23 -0.04 3.15 2.81 3hccA1 PHE 94 HB3 0.01 0.03 -0.42 -0.04 3.06 2.64 3hccA1 PHE 94 HD2 -0.01 -0.03 -0.54 -0.04 7.28 6.66 3hccA1 PHE 94 HE2 0.17 0.02 -0.41 -0.04 7.38 7.12 3hccA1 PHE 94 HZ 0.15 -0.02 -0.49 -0.04 7.32 6.92 3hccA1 GLU 95 H 0.07 0.18 0.18 -0.55 8.60 8.48 3hccA1 GLU 95 HA 0.03 0.12 0.46 -0.75 4.29 4.14 3hccA1 GLU 95 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3hccA1 GLU 95 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 3hccA1 GLU 95 HG2 0.03 0.01 0.25 -0.04 2.34 2.59 3hccA1 GLU 95 HG3 0.04 0.06 0.01 -0.04 2.34 2.41 3hccA1 ASP 96 H 0.11 0.49 0.05 -0.55 8.40 8.50 3hccA1 ASP 96 HA 0.04 0.28 1.09 -0.75 4.63 5.28 3hccA1 ASP 96 HB2 0.04 -0.04 0.00 -0.04 2.71 2.67 3hccA1 ASP 96 HB3 0.06 -0.08 0.21 -0.04 2.70 2.85 3hccA1 ILE 97 H 0.02 0.73 0.34 -0.55 8.25 8.79 3hccA1 ILE 97 HA -0.01 0.24 1.13 -0.75 4.18 4.79 3hccA1 ILE 97 HB 0.01 0.03 -0.13 -0.04 1.89 1.76 3hccA1 ILE 97 HG12 0.01 -0.05 -0.28 -0.04 1.49 1.13 3hccA1 ILE 97 HG13 0.05 0.15 -0.44 -0.04 1.21 0.92 3hccA1 ILE 97 HG23 -0.04 -0.05 -0.26 -0.04 0.93 0.54 3hccA1 ILE 97 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3hccA1 THR 98 H -0.03 0.67 0.42 -0.55 8.28 8.79 3hccA1 THR 98 HA -0.01 0.20 1.13 -0.75 4.39 4.95 3hccA1 THR 98 HB -0.02 -0.03 0.22 -0.04 4.32 4.44 3hccA1 THR 98 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.96 3hccA1 MET 99 H -0.01 0.62 0.38 -0.55 8.47 8.90 3hccA1 MET 99 HA -0.05 0.13 1.03 -0.75 4.52 4.88 3hccA1 MET 99 HB2 -0.01 0.04 0.14 -0.04 2.15 2.28 3hccA1 MET 99 HB3 -0.05 -0.03 0.10 -0.04 2.03 2.01 3hccA1 MET 99 HG2 -0.07 -0.02 -0.06 -0.04 2.63 2.43 3hccA1 MET 99 HG3 -0.03 0.04 -0.13 -0.04 2.56 2.40 3hccA1 MET 99 HE3 -0.16 -0.03 -0.02 -0.04 2.10 1.84 3hccA1 THR 100 H -0.05 0.21 0.33 -0.55 8.28 8.22 3hccA1 THR 100 HA -0.02 0.40 1.01 -0.75 4.39 5.02 3hccA1 THR 100 HB -0.02 0.02 -0.01 -0.04 4.32 4.27 3hccA1 THR 100 HG23 -0.03 0.01 -0.35 -0.04 1.22 0.81 3hccA1 ASP 101 H -0.02 0.65 0.32 -0.55 8.40 8.80 3hccA1 ASP 101 HA -0.04 -0.07 0.30 -0.75 4.63 4.06 3hccA1 ASP 101 HB2 -0.04 0.26 0.23 -0.04 2.71 3.12 3hccA1 ASP 101 HB3 -0.03 0.08 -0.05 -0.04 2.70 2.66 3hccA1 PHE 102 H 0.04 0.10 0.22 -0.55 8.34 8.14 3hccA1 PHE 102 HA -0.07 0.23 0.60 -0.75 4.62 4.62 3hccA1 PHE 102 HB2 -0.16 -0.01 0.22 -0.04 3.15 3.16 3hccA1 PHE 102 HB3 -0.21 -0.05 0.16 -0.04 3.06 2.92 3hccA1 PHE 102 HD2 -0.07 0.13 0.10 -0.04 7.28 7.39 3hccA1 PHE 102 HE2 0.02 0.05 0.05 -0.04 7.38 7.45 3hccA1 PHE 102 HZ 0.03 -0.01 0.04 -0.04 7.32 7.34 3hccA1 LEU 103 H -0.02 -0.01 -0.09 -0.55 8.37 7.70 3hccA1 LEU 103 HA -0.12 0.25 0.80 -0.75 4.35 4.53 3hccA1 LEU 103 HB2 -0.02 -0.09 0.11 -0.04 1.64 1.60 3hccA1 LEU 103 HB3 0.05 -0.07 0.06 -0.04 1.64 1.63 3hccA1 LEU 103 HG 0.05 -0.09 -0.01 -0.04 1.64 1.54 3hccA1 LEU 103 HD13 0.03 0.04 0.07 -0.04 0.93 1.04 3hccA1 LEU 103 HD23 0.13 0.05 -0.06 -0.04 0.89 0.97 3hccA1 GLU 104 H -0.06 0.26 0.21 -0.55 8.60 8.46 3hccA1 GLU 104 HA -0.02 0.15 0.47 -0.75 4.29 4.13 3hccA1 GLU 104 HB2 -0.04 0.09 0.15 -0.04 2.09 2.25 3hccA1 GLU 104 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.08 3hccA1 GLU 104 HG2 0.00 0.04 -0.02 -0.04 2.34 2.31 3hccA1 GLU 104 HG3 0.01 -0.06 -0.18 -0.04 2.34 2.07 3hccA1 VAL 105 H 0.04 0.13 -0.09 -0.55 8.24 7.77 3hccA1 VAL 105 HA 0.06 0.11 0.35 -0.75 4.13 3.90 3hccA1 VAL 105 HB 0.11 0.00 0.04 -0.04 2.12 2.23 3hccA1 VAL 105 HG13 0.07 0.03 0.06 -0.04 0.97 1.08 3hccA1 VAL 105 HG23 0.15 0.02 0.02 -0.04 0.95 1.10 3hccA1 ASN 106 H 0.06 0.11 -0.44 -0.55 8.53 7.71 3hccA1 ASN 106 HA 0.11 0.06 0.49 -0.75 4.76 4.66 3hccA1 ASN 106 HB2 0.00 0.07 0.04 -0.04 2.88 2.95 3hccA1 ASN 106 HB3 0.01 0.15 -0.29 -0.04 2.79 2.63 3hccA1 ASN 106 HD21 -0.44 0.07 -0.02 -0.04 7.03 6.60 3hccA1 ASN 106 HD22 -0.16 -0.09 0.04 -0.04 7.74 7.48 3hccA1 ARG 107 H 0.02 0.40 -0.12 -0.55 8.46 8.20 3hccA1 ARG 107 HA 0.03 0.07 0.32 -0.75 4.34 4.00 3hccA1 ARG 107 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 3hccA1 ARG 107 HB3 0.01 0.05 -0.05 -0.04 1.80 1.78 3hccA1 ARG 107 HG2 -0.01 -0.06 -0.21 -0.04 1.67 1.35 3hccA1 ARG 107 HG3 -0.02 0.16 -0.08 -0.04 1.67 1.69 3hccA1 ARG 107 HD2 -0.01 0.12 -0.33 -0.04 3.22 2.96 3hccA1 ARG 107 HD3 -0.03 0.06 -0.40 -0.04 3.22 2.81 3hccA1 GLN 108 H 0.05 0.50 -0.29 -0.55 8.47 8.18 3hccA1 GLN 108 HA 0.06 0.07 0.48 -0.75 4.36 4.22 3hccA1 GLN 108 HB2 0.06 0.07 0.12 -0.04 2.15 2.36 3hccA1 GLN 108 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 3hccA1 GLN 108 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 3hccA1 GLN 108 HG3 0.03 0.10 -0.01 -0.04 2.39 2.48 3hccA1 GLN 108 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 3hccA1 GLN 108 HE22 0.02 0.02 -0.07 -0.04 7.69 7.61 3hccA1 GLU 109 H 0.09 0.39 -0.20 -0.55 8.60 8.33 3hccA1 GLU 109 HA 0.14 0.02 0.39 -0.75 4.29 4.08 3hccA1 GLU 109 HB2 0.12 0.08 0.19 -0.04 2.09 2.44 3hccA1 GLU 109 HB3 0.12 0.09 0.15 -0.04 1.99 2.31 3hccA1 GLU 109 HG2 0.12 -0.07 0.01 -0.04 2.34 2.37 3hccA1 GLU 109 HG3 0.19 0.01 -0.01 -0.04 2.34 2.49 3hccA1 LEU 110 H 0.10 0.61 -0.19 -0.55 8.37 8.34 3hccA1 LEU 110 HA 0.17 0.00 0.38 -0.75 4.35 4.15 3hccA1 LEU 110 HB2 0.07 0.12 0.05 -0.04 1.64 1.84 3hccA1 LEU 110 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 3hccA1 LEU 110 HG 0.04 0.21 -0.00 -0.04 1.64 1.85 3hccA1 LEU 110 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3hccA1 LEU 110 HD23 -0.02 -0.01 -0.28 -0.04 0.89 0.54 3hccA1 GLY 111 H 0.10 0.38 -0.43 -0.55 8.43 7.94 3hccA1 GLY 111 HA2 0.10 0.03 0.36 -0.51 4.01 3.99 3hccA1 GLY 111 HA3 0.08 0.08 0.31 -0.51 4.01 3.97 3hccA1 ARG 112 H 0.14 0.47 -0.17 -0.55 8.46 8.35 3hccA1 ARG 112 HA 0.10 0.00 0.37 -0.75 4.34 4.05 3hccA1 ARG 112 HB2 0.18 0.11 0.08 -0.04 1.90 2.23 3hccA1 ARG 112 HB3 0.15 -0.04 -0.16 -0.04 1.80 1.72 3hccA1 ARG 112 HG2 0.08 -0.04 -0.04 -0.04 1.67 1.63 3hccA1 ARG 112 HG3 0.10 0.08 -0.03 -0.04 1.67 1.78 3hccA1 ARG 112 HD2 0.10 0.08 -0.23 -0.04 3.22 3.14 3hccA1 ARG 112 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 3hccA1 TRP 113 H 0.37 0.35 -0.42 -0.55 7.97 7.73 3hccA1 TRP 113 HA 0.14 0.10 0.68 -0.75 4.62 4.79 3hccA1 TRP 113 HB2 0.27 -0.05 0.07 -0.04 3.23 3.48 3hccA1 TRP 113 HB3 0.17 0.11 0.08 -0.04 3.23 3.55 3hccA1 TRP 113 HD1 0.31 0.27 0.06 -0.04 7.22 7.82 3hccA1 TRP 113 HE1 0.36 -0.23 0.05 -0.04 10.20 10.34 3hccA1 TRP 113 HE3 0.05 0.12 -0.28 -0.04 7.59 7.44 3hccA1 TRP 113 HZ2 0.23 -0.11 -0.04 -0.04 7.44 7.48 3hccA1 TRP 113 HZ3 0.00 0.06 -0.14 -0.04 7.13 7.01 3hccA1 TRP 113 HH2 0.06 -0.01 -0.01 -0.04 7.19 7.19 3hccA1 LEU 114 H 0.30 0.53 0.04 -0.55 8.37 8.70 3hccA1 LEU 114 HA -0.01 0.02 0.46 -0.75 4.35 4.07 3hccA1 LEU 114 HB2 0.11 0.02 0.12 -0.04 1.64 1.84 3hccA1 LEU 114 HB3 0.07 0.09 0.04 -0.04 1.64 1.80 3hccA1 LEU 114 HG 0.34 0.07 0.05 -0.04 1.64 2.05 3hccA1 LEU 114 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.82 3hccA1 LEU 114 HD23 0.28 0.01 -0.03 -0.04 0.89 1.11 3hccA1 GLN 115 H 0.03 0.37 -0.30 -0.55 8.47 8.02 3hccA1 GLN 115 HA -0.05 0.19 0.67 -0.75 4.36 4.41 3hccA1 GLN 115 HB2 0.02 0.14 0.07 -0.04 2.15 2.35 3hccA1 GLN 115 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 3hccA1 GLN 115 HG2 0.01 0.02 -0.09 -0.04 2.40 2.29 3hccA1 GLN 115 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.30 3hccA1 GLN 115 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3hccA1 GLN 115 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.63 3hccA1 GLU 116 H -0.16 0.27 -0.58 -0.55 8.60 7.58 3hccA1 GLU 116 HA -0.16 0.01 0.33 -0.75 4.29 3.72 3hccA1 GLU 116 HB2 -0.09 0.16 -0.05 -0.04 2.09 2.07 3hccA1 GLU 116 HB3 -0.09 -0.11 0.18 -0.04 1.99 1.93 3hccA1 GLU 116 HG2 -0.30 -0.04 -0.00 -0.04 2.34 1.95 3hccA1 GLU 116 HG3 -0.24 0.12 -0.28 -0.04 2.34 1.89 3hccA1 GLU 117 H 0.01 0.17 -0.26 -0.55 8.60 7.97 3hccA1 GLU 117 HA 0.01 0.07 0.35 -0.75 4.29 3.96 3hccA1 GLU 117 HB2 0.06 -0.06 0.08 -0.04 2.09 2.13 3hccA1 GLU 117 HB3 0.04 0.01 0.11 -0.04 1.99 2.10 3hccA1 GLU 117 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 3hccA1 GLU 117 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 3hccA1 PRO 118 HA 0.04 0.03 0.52 -0.51 4.44 4.51 3hccA1 PRO 118 HB2 0.03 0.00 0.05 -0.04 2.28 2.32 3hccA1 PRO 118 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 3hccA1 PRO 118 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3hccA1 PRO 118 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3hccA1 PRO 118 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 3hccA1 PRO 118 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 3hccA1 GLY 119 H 0.05 0.14 0.18 -0.55 8.43 8.25 3hccA1 GLY 119 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 3hccA1 GLY 119 HA3 0.06 0.04 0.32 -0.51 4.01 3.93 3hccA1 ALA 120 H 0.10 0.26 -0.41 -0.55 8.40 7.81 3hccA1 ALA 120 HA 0.22 -0.00 0.31 -0.75 4.34 4.11 3hccA1 ALA 120 HB3 0.28 0.05 -0.19 -0.04 1.41 1.50 3hccA1 PHE 121 H 0.38 0.10 0.11 -0.55 8.34 8.38 3hccA1 PHE 121 HA -0.06 0.07 0.52 -0.75 4.62 4.40 3hccA1 PHE 121 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 3hccA1 PHE 121 HB3 -0.10 0.01 0.04 -0.04 3.06 2.96 3hccA1 PHE 121 HD2 -1.53 -0.04 -0.16 -0.04 7.28 5.51 3hccA1 PHE 121 HE2 -1.24 -0.03 -0.10 -0.04 7.38 5.97 3hccA1 PHE 121 HZ -0.40 0.20 -0.10 -0.04 7.32 6.98 3hccA1 ASN 122 H -1.08 0.16 0.12 -0.55 8.53 7.19 3hccA1 ASN 122 HA 0.02 0.17 0.79 -0.75 4.76 4.99 3hccA1 ASN 122 HB2 -0.18 0.13 0.07 -0.04 2.88 2.86 3hccA1 ASN 122 HB3 -0.45 0.02 0.21 -0.04 2.79 2.53 3hccA1 ASN 122 HD21 -0.12 -0.02 -0.00 -0.04 7.03 6.85 3hccA1 ASN 122 HD22 -0.16 0.07 0.03 -0.04 7.74 7.64 3hccA1 TRP 123 H 0.42 0.32 0.14 -0.55 7.97 8.30 3hccA1 TRP 123 HA 0.09 0.21 0.74 -0.75 4.62 4.91 3hccA1 TRP 123 HB2 -0.01 0.12 0.05 -0.04 3.23 3.35 3hccA1 TRP 123 HB3 -0.04 -0.09 0.12 -0.04 3.23 3.17 3hccA1 TRP 123 HD1 -1.17 0.17 -0.07 -0.04 7.22 6.11 3hccA1 TRP 123 HE1 -0.20 0.19 -0.02 -0.04 10.20 10.12 3hccA1 TRP 123 HE3 -0.42 -0.07 0.08 -0.04 7.59 7.14 3hccA1 TRP 123 HZ2 -0.50 0.23 0.02 -0.04 7.44 7.15 3hccA1 TRP 123 HZ3 -1.23 0.07 0.03 -0.04 7.13 5.96 3hccA1 TRP 123 HH2 -1.23 0.07 -0.02 -0.04 7.19 5.98 3hccA1 SER 124 H 0.07 0.16 -0.24 -0.55 8.46 7.90 3hccA1 SER 124 HA -0.02 0.06 0.23 -0.75 4.49 4.00 3hccA1 SER 124 HB2 -1.23 0.02 0.02 -0.04 3.95 2.72 3hccA1 SER 124 HB3 -0.24 0.07 0.07 -0.04 3.93 3.79 3hccA1 MET 125 H -0.04 0.19 -0.22 -0.55 8.47 7.85 3hccA1 MET 125 HA -0.10 0.07 0.45 -0.75 4.52 4.19 3hccA1 MET 125 HB2 -0.06 0.07 0.08 -0.04 2.15 2.19 3hccA1 MET 125 HB3 -0.16 0.01 0.03 -0.04 2.03 1.86 3hccA1 MET 125 HG2 -0.10 -0.02 0.05 -0.04 2.63 2.52 3hccA1 MET 125 HG3 -0.10 0.07 0.05 -0.04 2.56 2.55 3hccA1 MET 125 HE3 -0.12 0.00 -0.02 -0.04 2.10 1.92 3hccA1 TYR 126 H 0.46 0.20 -0.16 -0.55 8.29 8.23 3hccA1 TYR 126 HA 0.13 0.07 0.43 -0.75 4.56 4.43 3hccA1 TYR 126 HB2 0.41 0.10 0.17 -0.04 3.06 3.70 3hccA1 TYR 126 HB3 0.22 -0.02 0.03 -0.04 2.98 3.17 3hccA1 TYR 126 HD2 0.20 -0.04 0.04 -0.04 7.15 7.31 3hccA1 TYR 126 HE2 0.07 0.11 0.04 -0.04 6.85 7.03 3hccA1 SER 127 H 0.30 0.51 -0.08 -0.55 8.46 8.65 3hccA1 SER 127 HA 0.24 0.05 0.43 -0.75 4.49 4.45 3hccA1 SER 127 HB2 0.33 0.03 0.08 -0.04 3.95 4.35 3hccA1 SER 127 HB3 0.43 0.02 0.04 -0.04 3.93 4.37 3hccA1 GLN 128 H 0.00 0.69 -0.11 -0.55 8.47 8.51 3hccA1 GLN 128 HA 0.14 -0.04 0.42 -0.75 4.36 4.12 3hccA1 GLN 128 HB2 -0.07 0.13 0.20 -0.04 2.15 2.36 3hccA1 GLN 128 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.87 3hccA1 GLN 128 HG2 -0.54 -0.09 0.05 -0.04 2.40 1.78 3hccA1 GLN 128 HG3 -0.87 0.10 0.10 -0.04 2.39 1.68 3hccA1 GLN 128 HE21 -0.40 0.00 -0.06 -0.04 6.97 6.47 3hccA1 GLN 128 HE22 -1.20 -0.05 -0.03 -0.04 7.69 6.38 3hccA1 HIS 129 H 0.19 0.51 -0.19 -0.55 8.41 8.38 3hccA1 HIS 129 HA -0.00 0.04 0.47 -0.75 4.63 4.39 3hccA1 HIS 129 HB2 -0.05 0.05 0.14 -0.04 3.26 3.37 3hccA1 HIS 129 HB3 -0.02 -0.01 -0.04 -0.04 3.20 3.08 3hccA1 HIS 129 HD2 -0.11 0.11 0.03 -0.04 6.97 6.96 3hccA1 HIS 129 HE1 -0.05 0.18 -0.13 -0.04 7.75 7.71 3hccA1 ALA 130 H 0.17 0.65 -0.08 -0.55 8.40 8.59 3hccA1 ALA 130 HA 0.09 0.02 0.40 -0.75 4.34 4.10 3hccA1 ALA 130 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 3hccA1 CYS 131 H 0.12 0.48 -0.25 -0.55 8.50 8.30 3hccA1 CYS 131 HA 0.07 0.01 0.32 -0.75 4.58 4.22 3hccA1 CYS 131 HB2 0.12 0.07 0.08 -0.04 2.97 3.21 3hccA1 CYS 131 HB3 0.09 0.14 -0.05 -0.04 2.97 3.10 3hccA1 LEU 132 H 0.02 0.49 -0.16 -0.55 8.37 8.18 3hccA1 LEU 132 HA -0.01 -0.03 0.44 -0.75 4.35 3.99 3hccA1 LEU 132 HB2 -0.13 0.18 0.26 -0.04 1.64 1.91 3hccA1 LEU 132 HB3 -0.09 0.09 0.14 -0.04 1.64 1.75 3hccA1 LEU 132 HG -0.10 0.00 -0.03 -0.04 1.64 1.47 3hccA1 LEU 132 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 3hccA1 LEU 132 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.37 3hccA1 ILE 133 H 0.02 0.74 -0.08 -0.55 8.25 8.38 3hccA1 ILE 133 HA 0.00 0.01 0.31 -0.75 4.18 3.76 3hccA1 ILE 133 HB 0.03 0.05 0.08 -0.04 1.89 2.01 3hccA1 ILE 133 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 3hccA1 ILE 133 HG13 0.04 0.00 0.02 -0.04 1.21 1.23 3hccA1 ILE 133 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3hccA1 ILE 133 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.72 3hccA1 GLU 134 H 0.03 0.60 -0.12 -0.55 8.60 8.56 3hccA1 GLU 134 HA 0.02 0.07 0.47 -0.75 4.29 4.10 3hccA1 GLU 134 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 3hccA1 GLU 134 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.92 3hccA1 GLU 134 HG2 0.05 0.04 0.01 -0.04 2.34 2.39 3hccA1 GLU 134 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3hccA1 GLY 135 H 0.02 0.42 -0.36 -0.55 8.43 7.96 3hccA1 GLY 135 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3hccA1 GLY 135 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 3hccA1 LYS 136 H 0.02 0.10 -0.12 -0.55 8.42 7.87 3hccA1 LYS 136 HA 0.01 0.28 0.89 -0.75 4.32 4.74 3hccA1 LYS 136 HB2 0.01 -0.09 -0.00 -0.04 1.87 1.75 3hccA1 LYS 136 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 3hccA1 LYS 136 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 3hccA1 LYS 136 HG3 0.01 0.18 -0.32 -0.04 1.46 1.29 3hccA1 LYS 136 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 3hccA1 LYS 136 HD3 0.01 0.06 -0.03 -0.04 1.68 1.67 3hccA1 LYS 136 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 3hccA1 LYS 136 HE3 -0.00 -0.09 -0.05 -0.04 2.99 2.81 3hccA1 GLY 137 H 0.01 0.14 -0.15 -0.55 8.43 7.88 3hccA1 GLY 137 HA2 0.02 0.01 0.23 -0.51 4.01 3.76 3hccA1 GLY 137 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 3hccA1 GLU 138 H 0.02 -0.03 -0.53 -0.55 8.60 7.51 3hccA1 GLU 138 HA 0.01 0.08 0.46 -0.75 4.29 4.08 3hccA1 GLU 138 HB2 0.01 0.11 -0.04 -0.04 2.09 2.13 3hccA1 GLU 138 HB3 0.04 -0.06 -0.03 -0.04 1.99 1.90 3hccA1 GLU 138 HG2 0.03 0.16 -0.16 -0.04 2.34 2.33 3hccA1 GLU 138 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 3hccA1 CYS 139 H -0.01 0.12 0.18 -0.55 8.50 8.25 3hccA1 CYS 139 HA 0.08 0.20 0.70 -0.75 4.58 4.80 3hccA1 CYS 139 HB2 -0.12 -0.03 0.14 -0.04 2.97 2.92 3hccA1 CYS 139 HB3 -0.04 0.16 0.12 -0.04 2.97 3.17 3hccA1 TRP 140 H 0.16 0.20 0.14 -0.55 7.97 7.92 3hccA1 TRP 140 HA 0.07 0.17 0.20 -0.75 4.62 4.30 3hccA1 TRP 140 HB2 0.11 -0.05 -0.10 -0.04 3.23 3.15 3hccA1 TRP 140 HB3 0.07 0.10 -0.08 -0.04 3.23 3.28 3hccA1 TRP 140 HD1 0.04 0.05 0.08 -0.04 7.22 7.35 3hccA1 TRP 140 HE1 0.03 0.05 0.01 -0.04 10.20 10.25 3hccA1 TRP 140 HE3 0.15 -0.04 -0.21 -0.04 7.59 7.45 3hccA1 TRP 140 HZ2 0.04 0.04 -0.02 -0.04 7.44 7.46 3hccA1 TRP 140 HZ3 0.13 0.03 -0.05 -0.04 7.13 7.20 3hccA1 TRP 140 HH2 0.05 0.05 -0.02 -0.04 7.19 7.23 3hccA1 GLN 141 H -0.72 0.08 -0.21 -0.55 8.47 7.08 3hccA1 GLN 141 HA -0.40 0.13 0.55 -0.75 4.36 3.89 3hccA1 GLN 141 HB2 -0.44 -0.02 0.02 -0.04 2.15 1.68 3hccA1 GLN 141 HB3 -0.35 0.10 -0.02 -0.04 2.02 1.71 3hccA1 GLN 141 HG2 -0.57 0.08 0.00 -0.04 2.40 1.87 3hccA1 GLN 141 HG3 -1.47 0.00 -0.01 -0.04 2.39 0.88 3hccA1 GLN 141 HE21 -0.33 0.02 0.00 -0.04 6.97 6.61 3hccA1 GLN 141 HE22 -0.48 0.05 -0.01 -0.04 7.69 7.21 3hccA1 ASP 142 H -0.13 0.13 -0.24 -0.55 8.40 7.61 3hccA1 ASP 142 HA -0.06 0.13 0.48 -0.75 4.63 4.42 3hccA1 ASP 142 HB2 -0.03 0.11 0.10 -0.04 2.71 2.84 3hccA1 ASP 142 HB3 -0.03 0.08 0.00 -0.04 2.70 2.71 3hccA1 LYS 143 H 0.05 0.21 -0.27 -0.55 8.42 7.86 3hccA1 LYS 143 HA 0.06 0.14 0.41 -0.75 4.32 4.18 3hccA1 LYS 143 HB2 0.12 0.05 -0.02 -0.04 1.87 1.98 3hccA1 LYS 143 HB3 0.21 -0.00 0.10 -0.04 1.79 2.07 3hccA1 LYS 143 HG2 0.19 -0.03 -0.04 -0.04 1.46 1.53 3hccA1 LYS 143 HG3 0.19 -0.03 -0.37 -0.04 1.46 1.21 3hccA1 LYS 143 HD2 0.08 0.07 -0.01 -0.04 1.69 1.79 3hccA1 LYS 143 HD3 0.07 -0.00 0.02 -0.04 1.68 1.72 3hccA1 LYS 143 HE2 0.08 -0.05 -0.12 -0.04 2.99 2.87 3hccA1 LYS 143 HE3 0.09 -0.11 -0.20 -0.04 2.99 2.74 3hccA1 GLU 144 H 0.19 0.50 -0.11 -0.55 8.60 8.64 3hccA1 GLU 144 HA 0.37 0.01 0.37 -0.75 4.29 4.29 3hccA1 GLU 144 HB2 0.18 0.06 0.12 -0.04 2.09 2.42 3hccA1 GLU 144 HB3 0.20 0.04 0.02 -0.04 1.99 2.20 3hccA1 GLU 144 HG2 0.63 -0.06 -0.01 -0.04 2.34 2.86 3hccA1 GLU 144 HG3 0.59 0.18 0.08 -0.04 2.34 3.15 3hccA1 ARG 145 H 0.02 0.27 -0.53 -0.55 8.46 7.67 3hccA1 ARG 145 HA -0.05 0.06 0.41 -0.75 4.34 4.01 3hccA1 ARG 145 HB2 -0.06 0.22 0.18 -0.04 1.90 2.19 3hccA1 ARG 145 HB3 -0.03 0.08 0.07 -0.04 1.80 1.88 3hccA1 ARG 145 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 3hccA1 ARG 145 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.58 3hccA1 ARG 145 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.11 3hccA1 ARG 145 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3hccA1 GLN 146 H 0.03 0.41 -0.22 -0.55 8.47 8.15 3hccA1 GLN 146 HA 0.00 0.05 0.45 -0.75 4.36 4.12 3hccA1 GLN 146 HB2 0.00 0.02 0.10 -0.04 2.15 2.24 3hccA1 GLN 146 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 3hccA1 GLN 146 HG2 -0.00 0.07 -0.23 -0.04 2.40 2.19 3hccA1 GLN 146 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 3hccA1 GLN 146 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 3hccA1 GLN 146 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.59 3hccA1 LEU 147 H 0.10 0.39 -0.18 -0.55 8.37 8.13 3hccA1 LEU 147 HA 0.07 0.08 0.39 -0.75 4.35 4.13 3hccA1 LEU 147 HB2 0.13 0.01 0.01 -0.04 1.64 1.74 3hccA1 LEU 147 HB3 0.32 0.03 0.08 -0.04 1.64 2.03 3hccA1 LEU 147 HG 0.23 0.04 -0.28 -0.04 1.64 1.60 3hccA1 LEU 147 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3hccA1 LEU 147 HD23 -0.05 -0.04 -0.15 -0.04 0.89 0.61 3hccA1 ARG 148 H 0.10 0.52 -0.08 -0.55 8.46 8.44 3hccA1 ARG 148 HA 0.10 -0.03 0.41 -0.75 4.34 4.07 3hccA1 ARG 148 HB2 -0.08 0.02 0.17 -0.04 1.90 1.97 3hccA1 ARG 148 HB3 -0.08 0.08 0.07 -0.04 1.80 1.82 3hccA1 ARG 148 HG2 -0.33 -0.09 0.11 -0.04 1.67 1.33 3hccA1 ARG 148 HG3 -0.35 0.03 0.11 -0.04 1.67 1.42 3hccA1 ARG 148 HD2 -0.33 -0.12 -0.04 -0.04 3.22 2.70 3hccA1 ARG 148 HD3 -0.28 0.15 0.05 -0.04 3.22 3.09 3hccA1 ALA 149 H 0.01 0.34 -0.36 -0.55 8.40 7.85 3hccA1 ALA 149 HA -0.00 0.03 0.46 -0.75 4.34 4.07 3hccA1 ALA 149 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 3hccA1 ARG 150 H 0.03 0.43 -0.11 -0.55 8.46 8.26 3hccA1 ARG 150 HA 0.02 0.14 0.53 -0.75 4.34 4.27 3hccA1 ARG 150 HB2 0.03 -0.06 0.11 -0.04 1.90 1.94 3hccA1 ARG 150 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 3hccA1 ARG 150 HG2 0.01 -0.08 0.03 -0.04 1.67 1.59 3hccA1 ARG 150 HG3 0.01 0.19 0.13 -0.04 1.67 1.96 3hccA1 ARG 150 HD2 0.00 0.11 -0.00 -0.04 3.22 3.29 3hccA1 ARG 150 HD3 0.02 0.25 0.04 -0.04 3.22 3.50 3hccA1 VAL 151 H 0.04 0.44 -0.23 -0.55 8.24 7.95 3hccA1 VAL 151 HA 0.02 0.05 0.81 -0.75 4.13 4.25 3hccA1 VAL 151 HB 0.07 0.10 0.13 -0.04 2.12 2.39 3hccA1 VAL 151 HG13 0.04 -0.05 -0.16 -0.04 0.97 0.76 3hccA1 VAL 151 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 3hccA1 LYS 152 H 0.01 0.48 0.43 -0.55 8.42 8.78 3hccA1 LYS 152 HA 0.01 0.19 0.61 -0.75 4.32 4.37 3hccA1 LYS 152 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 3hccA1 LYS 152 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 3hccA1 LYS 152 HG2 0.02 0.07 0.23 -0.04 1.46 1.73 3hccA1 LYS 152 HG3 0.02 -0.09 0.10 -0.04 1.46 1.44 3hccA1 LYS 152 HD2 0.01 -0.12 0.03 -0.04 1.69 1.57 3hccA1 LYS 152 HD3 0.01 0.14 -0.35 -0.04 1.68 1.44 3hccA1 LYS 152 HE2 0.02 0.35 0.27 -0.04 2.99 3.58 3hccA1 LYS 152 HE3 0.01 -0.17 0.07 -0.04 2.99 2.85 3hccA1 ARG 153 H 0.01 0.27 0.20 -0.55 8.46 8.39 3hccA1 ARG 153 HA 0.01 0.12 0.61 -0.75 4.34 4.33 3hccA1 ARG 153 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.81 3hccA1 ARG 153 HB3 0.01 0.17 -0.25 -0.04 1.80 1.68 3hccA1 ARG 153 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 3hccA1 ARG 153 HG3 -0.00 -0.05 -0.20 -0.04 1.67 1.38 3hccA1 ARG 153 HD2 -0.00 -0.05 -0.32 -0.04 3.22 2.81 3hccA1 ARG 153 HD3 0.00 -0.04 -0.25 -0.04 3.22 2.89 3hccA1 VAL 154 H 0.01 0.22 0.10 -0.55 8.24 8.02 3hccA1 VAL 154 HA -0.00 0.28 0.93 -0.75 4.13 4.59 3hccA1 VAL 154 HB 0.02 -0.01 0.14 -0.04 2.12 2.22 3hccA1 VAL 154 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3hccA1 VAL 154 HG23 0.03 0.00 -0.20 -0.04 0.95 0.75 3hccA1 LEU 155 H -0.01 0.71 0.31 -0.55 8.37 8.84 3hccA1 LEU 155 HA -0.01 0.20 0.89 -0.75 4.35 4.67 3hccA1 LEU 155 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.55 3hccA1 LEU 155 HB3 -0.01 0.12 0.07 -0.04 1.64 1.78 3hccA1 LEU 155 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 3hccA1 LEU 155 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3hccA1 LEU 155 HD23 -0.00 0.02 -0.21 -0.04 0.89 0.65 3hccA1 PRO 156 HA -0.04 0.28 0.73 -0.51 4.44 4.90 3hccA1 PRO 156 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 3hccA1 PRO 156 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.02 3hccA1 PRO 156 HG2 -0.02 0.08 0.14 -0.04 2.03 2.18 3hccA1 PRO 156 HG3 -0.03 0.01 0.10 -0.04 2.03 2.07 3hccA1 PRO 156 HD2 -0.02 0.09 0.30 -0.04 3.68 4.01 3hccA1 PRO 156 HD3 -0.02 0.14 0.19 -0.04 3.65 3.91 3hccA1 ILE 157 H 0.01 0.28 0.03 -0.55 8.25 8.02 3hccA1 ILE 157 HA 0.01 0.42 0.76 -0.75 4.18 4.61 3hccA1 ILE 157 HB -0.01 0.12 -0.31 -0.04 1.89 1.64 3hccA1 ILE 157 HG12 -0.02 -0.12 -0.27 -0.04 1.49 1.04 3hccA1 ILE 157 HG13 -0.01 0.22 -0.32 -0.04 1.21 1.06 3hccA1 ILE 157 HG23 -0.01 -0.10 -0.20 -0.04 0.93 0.59 3hccA1 ILE 157 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.60 3hccA1 ASP 158 H 0.03 0.79 0.16 -0.55 8.40 8.83 3hccA1 ASP 158 HA 0.07 0.03 0.70 -0.75 4.63 4.67 3hccA1 ASP 158 HB2 0.30 0.09 -0.04 -0.04 2.71 3.01 3hccA1 ASP 158 HB3 0.09 0.09 0.13 -0.04 2.70 2.97 3hccA1 VAL 159 H -0.20 0.14 0.04 -0.55 8.24 7.68 3hccA1 VAL 159 HA -0.05 0.15 0.30 -0.75 4.13 3.78 3hccA1 VAL 159 HB -0.12 0.09 0.06 -0.04 2.12 2.11 3hccA1 VAL 159 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 3hccA1 VAL 159 HG23 -0.47 -0.01 -0.12 -0.04 0.95 0.31 3hccA1 HIS 160 H -0.15 -0.05 -0.46 -0.55 8.41 7.20 3hccA1 HIS 160 HA 0.17 0.11 0.41 -0.75 4.63 4.56 3hccA1 HIS 160 HB2 -0.02 -0.02 -0.02 -0.04 3.26 3.15 3hccA1 HIS 160 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 3hccA1 HIS 160 HD2 -0.18 -0.04 0.03 -0.04 6.97 6.74 3hccA1 HIS 160 HE1 0.00 0.02 -0.08 -0.04 7.75 7.65 3hccA1 GLN 161 H -0.03 0.27 -0.32 -0.55 8.47 7.85 3hccA1 GLN 161 HA -0.13 0.11 0.59 -0.75 4.36 4.17 3hccA1 GLN 161 HB2 -0.06 0.12 -0.26 -0.04 2.15 1.91 3hccA1 GLN 161 HB3 -0.06 -0.04 -0.10 -0.04 2.02 1.77 3hccA1 GLN 161 HG2 0.03 -0.13 -0.04 -0.04 2.40 2.23 3hccA1 GLN 161 HG3 0.02 0.04 -0.06 -0.04 2.39 2.36 3hccA1 GLN 161 HE21 0.04 -0.00 -0.07 -0.04 6.97 6.90 3hccA1 GLN 161 HE22 0.08 -0.05 -0.07 -0.04 7.69 7.62 3hccA1 PRO 162 HA -0.42 0.10 0.37 -0.51 4.44 3.98 3hccA1 PRO 162 HB2 -0.07 0.00 -0.06 -0.04 2.28 2.12 3hccA1 PRO 162 HB3 -0.05 0.04 0.06 -0.04 2.02 2.04 3hccA1 PRO 162 HG2 -0.06 0.01 0.05 -0.04 2.03 1.99 3hccA1 PRO 162 HG3 -0.10 0.06 0.06 -0.04 2.03 2.00 3hccA1 PRO 162 HD2 -0.11 0.04 0.14 -0.04 3.68 3.72 3hccA1 PRO 162 HD3 -0.16 0.19 0.23 -0.04 3.65 3.87 3hccA1 GLN 163 H -0.10 0.06 -0.39 -0.55 8.47 7.49 3hccA1 GLN 163 HA -0.03 0.29 0.68 -0.75 4.36 4.54 3hccA1 GLN 163 HB2 -0.03 -0.09 0.06 -0.04 2.15 2.05 3hccA1 GLN 163 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 3hccA1 GLN 163 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.34 3hccA1 GLN 163 HG3 -0.02 0.15 -0.03 -0.04 2.39 2.45 3hccA1 GLN 163 HE21 -0.02 -0.05 -0.12 -0.04 6.97 6.74 3hccA1 GLN 163 HE22 -0.01 0.10 -0.13 -0.04 7.69 7.60 3hccA1 PRO 164 HA -0.03 0.26 0.28 -0.51 4.44 4.44 3hccA1 PRO 164 HB2 -0.01 -0.01 -0.14 -0.04 2.28 2.07 3hccA1 PRO 164 HB3 -0.02 -0.15 -0.19 -0.04 2.02 1.61 3hccA1 PRO 164 HG2 0.02 0.00 -0.29 -0.04 2.03 1.72 3hccA1 PRO 164 HG3 0.02 0.21 -0.09 -0.04 2.03 2.14 3hccA1 PRO 164 HD2 -0.01 0.08 -0.02 -0.04 3.68 3.69 3hccA1 PRO 164 HD3 -0.03 0.38 -0.46 -0.04 3.65 3.50 3hccA1 LEU 165 H -0.02 0.09 -0.42 -0.55 8.37 7.48 3hccA1 LEU 165 HA -0.01 0.15 0.69 -0.75 4.35 4.42 3hccA1 LEU 165 HB2 -0.01 0.04 0.01 -0.04 1.64 1.63 3hccA1 LEU 165 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.46 3hccA1 LEU 165 HG -0.01 -0.08 -0.15 -0.04 1.64 1.35 3hccA1 LEU 165 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 3hccA1 LEU 165 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 3hccA1 GLY 166 H -0.01 0.08 -0.10 -0.55 8.43 7.85 3hccA1 GLY 166 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 3hccA1 GLY 166 HA3 -0.01 0.15 0.78 -0.51 4.01 4.42 3hccA1 ALA 167 H -0.01 0.10 0.06 -0.55 8.40 8.00 3hccA1 ALA 167 HA -0.01 0.09 0.40 -0.75 4.34 4.07 3hccA1 ALA 167 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.46 3hccA1 GLY 168 H -0.01 0.09 -0.05 -0.55 8.43 7.92 3hccA1 GLY 168 HA2 -0.00 0.27 0.84 -0.51 4.01 4.60 3hccA1 GLY 168 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.75 3hccA1 SER 169 H -0.00 0.28 -0.16 -0.55 8.46 8.03 3hccA1 SER 169 HA -0.01 0.16 0.64 -0.75 4.49 4.53 3hccA1 SER 169 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 3hccA1 SER 169 HB3 -0.01 0.00 -0.21 -0.04 3.93 3.68 3hccA1 PRO 170 HA 0.00 0.08 0.34 -0.51 4.44 4.35 3hccA1 PRO 170 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 3hccA1 PRO 170 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 3hccA1 PRO 170 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 3hccA1 PRO 170 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 3hccA1 PRO 170 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 3hccA1 PRO 170 HD3 -0.00 0.23 0.24 -0.04 3.65 4.07 3hccA1 ALA 171 H -0.00 -0.10 -0.89 -0.55 8.40 6.86 3hccA1 ALA 171 HA 0.00 0.12 0.45 -0.75 4.34 4.16 3hccA1 ALA 171 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.27 3hccA1 PRO 172 HA 0.01 0.04 0.43 -0.51 4.44 4.41 3hccA1 PRO 172 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 3hccA1 PRO 172 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 3hccA1 PRO 172 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 3hccA1 PRO 172 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 3hccA1 PRO 172 HD2 0.01 0.02 0.14 -0.04 3.68 3.80 3hccA1 PRO 172 HD3 0.01 0.28 0.27 -0.04 3.65 4.16 3hccA1 LEU 173 H 0.01 0.20 0.20 -0.55 8.37 8.22 3hccA1 LEU 173 HA 0.01 0.06 0.75 -0.75 4.35 4.41 3hccA1 LEU 173 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 3hccA1 LEU 173 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 3hccA1 LEU 173 HG -0.00 0.19 -0.41 -0.04 1.64 1.37 3hccA1 LEU 173 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 3hccA1 LEU 173 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 3hccA1 PRO 174 HA 0.00 0.08 0.44 -0.51 4.44 4.46 3hccA1 PRO 174 HB2 0.00 0.06 -0.25 -0.04 2.28 2.05 3hccA1 PRO 174 HB3 -0.00 0.08 -0.06 -0.04 2.02 1.99 3hccA1 PRO 174 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 3hccA1 PRO 174 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3hccA1 PRO 174 HD2 0.01 0.06 0.43 -0.04 3.68 4.14 3hccA1 PRO 174 HD3 0.00 0.06 0.10 -0.04 3.65 3.78 3hccA1 ALA 175 H 0.00 0.45 0.28 -0.55 8.40 8.59 3hccA1 ALA 175 HA 0.02 0.02 0.40 -0.75 4.34 4.03 3hccA1 ALA 175 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 3hccA1 ASP 176 H 0.06 0.17 0.25 -0.55 8.40 8.33 3hccA1 ASP 176 HA 0.10 0.09 0.62 -0.75 4.63 4.68 3hccA1 ASP 176 HB2 0.28 0.18 0.31 -0.04 2.71 3.43 3hccA1 ASP 176 HB3 0.31 0.17 0.21 -0.04 2.70 3.34 3hccA1 ALA 177 H -0.06 0.18 0.03 -0.55 8.40 8.00 3hccA1 ALA 177 HA 0.06 0.13 0.78 -0.75 4.34 4.56 3hccA1 ALA 177 HB3 -0.21 0.02 -0.07 -0.04 1.41 1.11 3hccA1 LEU 178 H 0.02 0.92 0.47 -0.55 8.37 9.24 3hccA1 LEU 178 HA -0.06 0.25 1.10 -0.75 4.35 4.88 3hccA1 LEU 178 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 3hccA1 LEU 178 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 3hccA1 LEU 178 HG 0.03 0.01 -0.29 -0.04 1.64 1.35 3hccA1 LEU 178 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 3hccA1 LEU 178 HD23 -0.02 0.05 -0.05 -0.04 0.89 0.82 3hccA1 VAL 179 H -0.07 0.71 0.42 -0.55 8.24 8.76 3hccA1 VAL 179 HA -0.05 0.23 0.93 -0.75 4.13 4.49 3hccA1 VAL 179 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 3hccA1 VAL 179 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.77 3hccA1 VAL 179 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 3hccA1 SER 180 H -0.07 0.66 0.34 -0.55 8.46 8.85 3hccA1 SER 180 HA -0.08 0.15 0.57 -0.75 4.49 4.38 3hccA1 SER 180 HB2 -0.07 0.05 -0.04 -0.04 3.95 3.85 3hccA1 SER 180 HB3 -0.07 -0.08 0.05 -0.04 3.93 3.80 3hccA1 ALA 181 H -0.05 0.38 0.08 -0.55 8.40 8.27 3hccA1 ALA 181 HA -0.23 0.24 1.16 -0.75 4.34 4.75 3hccA1 ALA 181 HB3 0.03 0.02 -0.04 -0.04 1.41 1.39 3hccA1 PHE 182 H -0.43 0.81 0.33 -0.55 8.34 8.50 3hccA1 PHE 182 HA 0.04 -0.15 0.37 -0.75 4.62 4.13 3hccA1 PHE 182 HB2 0.11 0.25 -0.09 -0.04 3.15 3.37 3hccA1 PHE 182 HB3 0.04 -0.02 0.14 -0.04 3.06 3.17 3hccA1 PHE 182 HD2 0.10 -0.01 -0.20 -0.04 7.28 7.13 3hccA1 PHE 182 HE2 0.09 0.02 -0.23 -0.04 7.38 7.23 3hccA1 PHE 182 HZ 0.03 0.04 -0.12 -0.04 7.32 7.22 3hccA1 CYS 183 H 0.04 0.02 -0.22 -0.55 8.50 7.79 3hccA1 CYS 183 HA 0.03 0.28 0.85 -0.75 4.58 4.98 3hccA1 CYS 183 HB2 -0.03 0.27 -0.03 -0.04 2.97 3.14 3hccA1 CYS 183 HB3 -0.04 -0.10 0.02 -0.04 2.97 2.80 3hccA1 LEU 184 H 0.01 0.13 0.02 -0.55 8.37 7.98 3hccA1 LEU 184 HA -0.06 0.11 0.21 -0.75 4.35 3.86 3hccA1 LEU 184 HB2 0.01 -0.10 0.09 -0.04 1.64 1.60 3hccA1 LEU 184 HB3 -0.54 0.09 -0.04 -0.04 1.64 1.11 3hccA1 LEU 184 HG -0.13 -0.04 -0.00 -0.04 1.64 1.42 3hccA1 LEU 184 HD13 -0.48 0.05 -0.10 -0.04 0.93 0.36 3hccA1 LEU 184 HD23 -0.17 0.00 -0.15 -0.04 0.89 0.54 3hccA1 GLU 185 H 0.41 0.07 -0.08 -0.55 8.60 8.46 3hccA1 GLU 185 HA 0.41 0.08 0.34 -0.75 4.29 4.37 3hccA1 GLU 185 HB2 0.15 0.26 0.12 -0.04 2.09 2.57 3hccA1 GLU 185 HB3 0.32 -0.04 0.09 -0.04 1.99 2.31 3hccA1 GLU 185 HG2 0.24 0.14 -0.37 -0.04 2.34 2.31 3hccA1 GLU 185 HG3 0.21 0.06 -0.04 -0.04 2.34 2.53 3hccA1 ALA 186 H 0.22 0.08 -0.83 -0.55 8.40 7.32 3hccA1 ALA 186 HA 0.31 0.09 0.43 -0.75 4.34 4.41 3hccA1 ALA 186 HB3 0.34 0.01 -0.03 -0.04 1.41 1.69 3hccA1 VAL 187 H 0.15 0.44 -0.22 -0.55 8.24 8.06 3hccA1 VAL 187 HA 0.24 0.19 0.91 -0.75 4.13 4.72 3hccA1 VAL 187 HB -0.07 -0.10 0.12 -0.04 2.12 2.02 3hccA1 VAL 187 HG13 -0.28 0.01 -0.13 -0.04 0.97 0.53 3hccA1 VAL 187 HG23 -0.13 0.02 -0.12 -0.04 0.95 0.69 3hccA1 SER 188 H 0.20 0.24 -0.17 -0.55 8.46 8.18 3hccA1 SER 188 HA 0.21 0.20 0.90 -0.75 4.49 5.04 3hccA1 SER 188 HB2 0.26 0.01 0.02 -0.04 3.95 4.21 3hccA1 SER 188 HB3 0.19 -0.13 -0.07 -0.04 3.93 3.89 3hccA1 PRO 189 HA 0.08 0.16 0.31 -0.51 4.44 4.48 3hccA1 PRO 189 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 3hccA1 PRO 189 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 3hccA1 PRO 189 HG2 0.04 -0.10 0.06 -0.04 2.03 1.99 3hccA1 PRO 189 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 3hccA1 PRO 189 HD2 0.08 0.05 0.26 -0.04 3.68 4.03 3hccA1 PRO 189 HD3 0.05 0.24 0.13 -0.04 3.65 4.02 3hccA1 ASP 190 H 0.09 0.10 -0.22 -0.55 8.40 7.83 3hccA1 ASP 190 HA 0.05 0.24 0.50 -0.75 4.63 4.66 3hccA1 ASP 190 HB2 0.03 -0.10 0.17 -0.04 2.71 2.77 3hccA1 ASP 190 HB3 0.04 0.25 -0.13 -0.04 2.70 2.82 3hccA1 LEU 191 H 0.02 0.24 0.13 -0.55 8.37 8.22 3hccA1 LEU 191 HA 0.03 0.10 0.27 -0.75 4.35 4.00 3hccA1 LEU 191 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 3hccA1 LEU 191 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 3hccA1 LEU 191 HG -0.10 -0.01 0.01 -0.04 1.64 1.50 3hccA1 LEU 191 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 3hccA1 LEU 191 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 3hccA1 ALA 192 H 0.05 0.11 -0.14 -0.55 8.40 7.87 3hccA1 ALA 192 HA 0.05 0.13 0.38 -0.75 4.34 4.15 3hccA1 ALA 192 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 3hccA1 SER 193 H 0.08 0.09 -0.33 -0.55 8.46 7.75 3hccA1 SER 193 HA 0.06 0.14 0.57 -0.75 4.49 4.50 3hccA1 SER 193 HB2 0.13 0.01 0.05 -0.04 3.95 4.10 3hccA1 SER 193 HB3 0.10 0.09 0.07 -0.04 3.93 4.16 3hccA1 PHE 194 H 0.23 0.41 -0.14 -0.55 8.34 8.29 3hccA1 PHE 194 HA 0.02 0.01 0.29 -0.75 4.62 4.19 3hccA1 PHE 194 HB2 0.03 0.03 -0.01 -0.04 3.15 3.17 3hccA1 PHE 194 HB3 0.01 0.24 0.12 -0.04 3.06 3.38 3hccA1 PHE 194 HD2 0.02 0.05 -0.30 -0.04 7.28 7.01 3hccA1 PHE 194 HE2 0.02 -0.08 -0.08 -0.04 7.38 7.19 3hccA1 PHE 194 HZ 0.03 0.01 -0.10 -0.04 7.32 7.21 3hccA1 GLN 195 H 0.15 0.36 -0.32 -0.55 8.47 8.12 3hccA1 GLN 195 HA 0.03 0.04 0.31 -0.75 4.36 3.99 3hccA1 GLN 195 HB2 0.09 -0.02 0.06 -0.04 2.15 2.25 3hccA1 GLN 195 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 3hccA1 GLN 195 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.31 3hccA1 GLN 195 HG3 -0.01 0.03 -0.23 -0.04 2.39 2.13 3hccA1 GLN 195 HE21 0.04 0.36 0.09 -0.04 6.97 7.42 3hccA1 GLN 195 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 3hccA1 ARG 196 H -0.05 0.37 -0.17 -0.55 8.46 8.07 3hccA1 ARG 196 HA -0.22 0.05 0.41 -0.75 4.34 3.82 3hccA1 ARG 196 HB2 -0.07 0.03 0.20 -0.04 1.90 2.02 3hccA1 ARG 196 HB3 -0.26 0.04 -0.01 -0.04 1.80 1.52 3hccA1 ARG 196 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.61 3hccA1 ARG 196 HG3 -0.01 0.15 0.12 -0.04 1.67 1.88 3hccA1 ARG 196 HD2 0.08 0.03 0.00 -0.04 3.22 3.29 3hccA1 ARG 196 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 3hccA1 ALA 197 H -0.16 0.63 -0.11 -0.55 8.40 8.23 3hccA1 ALA 197 HA -0.13 0.24 0.39 -0.75 4.34 4.09 3hccA1 ALA 197 HB3 -0.15 -0.03 -0.03 -0.04 1.41 1.17 3hccA1 LEU 198 H -0.29 0.50 -0.32 -0.55 8.37 7.72 3hccA1 LEU 198 HA -0.17 -0.07 0.42 -0.75 4.35 3.78 3hccA1 LEU 198 HB2 -0.39 -0.05 0.05 -0.04 1.64 1.21 3hccA1 LEU 198 HB3 -0.13 0.20 0.12 -0.04 1.64 1.79 3hccA1 LEU 198 HG 0.05 0.08 -0.21 -0.04 1.64 1.52 3hccA1 LEU 198 HD13 -0.14 -0.04 -0.06 -0.04 0.93 0.65 3hccA1 LEU 198 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 3hccA1 ASP 199 H -0.16 0.59 -0.03 -0.55 8.40 8.25 3hccA1 ASP 199 HA -0.02 0.03 0.40 -0.75 4.63 4.28 3hccA1 ASP 199 HB2 -0.19 0.09 0.23 -0.04 2.71 2.79 3hccA1 ASP 199 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 3hccA1 HIS 200 H -0.29 0.65 -0.17 -0.55 8.41 8.06 3hccA1 HIS 200 HA -0.01 0.05 0.41 -0.75 4.63 4.32 3hccA1 HIS 200 HB2 -0.05 0.04 0.23 -0.04 3.26 3.44 3hccA1 HIS 200 HB3 -0.02 0.06 0.01 -0.04 3.20 3.19 3hccA1 HIS 200 HD2 -0.00 -0.05 -0.06 -0.04 6.97 6.81 3hccA1 HIS 200 HE1 0.06 -0.08 -0.12 -0.04 7.75 7.56 3hccA1 ILE 201 H 0.03 0.54 0.04 -0.55 8.25 8.31 3hccA1 ILE 201 HA 0.02 -0.02 0.30 -0.75 4.18 3.72 3hccA1 ILE 201 HB -0.01 -0.07 0.02 -0.04 1.89 1.78 3hccA1 ILE 201 HG12 -0.06 0.18 0.16 -0.04 1.49 1.73 3hccA1 ILE 201 HG13 0.01 0.12 -0.21 -0.04 1.21 1.09 3hccA1 ILE 201 HG23 -0.04 0.02 0.02 -0.04 0.93 0.89 3hccA1 ILE 201 HD13 -0.07 -0.06 -0.10 -0.04 0.88 0.60 3hccA1 THR 202 H 0.03 0.53 -0.48 -0.55 8.28 7.82 3hccA1 THR 202 HA 0.09 -0.07 0.35 -0.75 4.39 4.02 3hccA1 THR 202 HB 0.00 0.20 0.10 -0.04 4.32 4.59 3hccA1 THR 202 HG23 -0.20 0.01 -0.08 -0.04 1.22 0.91 3hccA1 THR 203 H 0.02 0.57 -0.19 -0.55 8.28 8.14 3hccA1 THR 203 HA -0.01 0.03 0.42 -0.75 4.39 4.07 3hccA1 THR 203 HB 0.00 -0.12 0.13 -0.04 4.32 4.29 3hccA1 THR 203 HG23 0.03 0.06 0.19 -0.04 1.22 1.46 3hccA1 LEU 204 H 0.01 0.39 -0.49 -0.55 8.37 7.74 3hccA1 LEU 204 HA -0.00 0.03 0.49 -0.75 4.35 4.11 3hccA1 LEU 204 HB2 0.00 0.20 0.06 -0.04 1.64 1.87 3hccA1 LEU 204 HB3 -0.00 -0.12 0.07 -0.04 1.64 1.54 3hccA1 LEU 204 HG 0.01 0.11 0.01 -0.04 1.64 1.73 3hccA1 LEU 204 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.77 3hccA1 LEU 204 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 3hccA1 LEU 205 H 0.01 0.46 -0.38 -0.55 8.37 7.91 3hccA1 LEU 205 HA 0.01 0.11 0.63 -0.75 4.35 4.34 3hccA1 LEU 205 HB2 0.06 -0.12 -0.10 -0.04 1.64 1.44 3hccA1 LEU 205 HB3 0.02 0.14 0.07 -0.04 1.64 1.83 3hccA1 LEU 205 HG -0.00 0.19 -0.36 -0.04 1.64 1.44 3hccA1 LEU 205 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 3hccA1 LEU 205 HD23 0.17 -0.04 -0.35 -0.04 0.89 0.62 3hccA1 ARG 206 H 0.01 0.53 0.09 -0.55 8.46 8.54 3hccA1 ARG 206 HA -0.01 0.08 0.52 -0.75 4.34 4.18 3hccA1 ARG 206 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 3hccA1 ARG 206 HB3 0.03 0.13 -0.01 -0.04 1.80 1.90 3hccA1 ARG 206 HG2 -0.00 0.18 -0.28 -0.04 1.67 1.53 3hccA1 ARG 206 HG3 0.02 -0.08 0.00 -0.04 1.67 1.57 3hccA1 ARG 206 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.14 3hccA1 ARG 206 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3hccA1 PRO 207 HA -0.07 0.02 0.44 -0.51 4.44 4.32 3hccA1 PRO 207 HB2 -0.03 0.04 0.12 -0.04 2.28 2.37 3hccA1 PRO 207 HB3 -0.05 -0.17 0.13 -0.04 2.02 1.89 3hccA1 PRO 207 HG2 -0.03 0.00 0.12 -0.04 2.03 2.08 3hccA1 PRO 207 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 3hccA1 PRO 207 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 3hccA1 PRO 207 HD3 -0.02 0.23 0.25 -0.04 3.65 4.07 3hccA1 GLY 208 H -0.09 0.33 0.27 -0.55 8.43 8.40 3hccA1 GLY 208 HA2 -0.09 0.07 0.51 -0.51 4.01 3.99 3hccA1 GLY 208 HA3 -0.04 0.05 0.75 -0.51 4.01 4.26 3hccA1 GLY 209 H -0.05 0.44 -0.37 -0.55 8.43 7.91 3hccA1 GLY 209 HA2 0.01 0.11 0.55 -0.51 4.01 4.18 3hccA1 GLY 209 HA3 0.02 0.09 0.36 -0.51 4.01 3.96 3hccA1 HIS 210 H 0.18 0.34 0.40 -0.55 8.41 8.78 3hccA1 HIS 210 HA 0.21 0.23 1.21 -0.75 4.63 5.53 3hccA1 HIS 210 HB2 0.16 -0.04 0.14 -0.04 3.26 3.47 3hccA1 HIS 210 HB3 0.26 -0.04 0.01 -0.04 3.20 3.39 3hccA1 HIS 210 HD2 0.21 -0.00 0.13 -0.04 6.97 7.26 3hccA1 HIS 210 HE1 0.27 -0.09 -0.01 -0.04 7.75 7.86 3hccA1 LEU 211 H 0.25 0.86 0.41 -0.55 8.37 9.35 3hccA1 LEU 211 HA 0.04 0.24 1.04 -0.75 4.35 4.92 3hccA1 LEU 211 HB2 0.06 0.06 -0.07 -0.04 1.64 1.65 3hccA1 LEU 211 HB3 -0.22 -0.03 0.09 -0.04 1.64 1.44 3hccA1 LEU 211 HG -0.17 -0.08 -0.41 -0.04 1.64 0.93 3hccA1 LEU 211 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 3hccA1 LEU 211 HD23 -0.42 -0.01 -0.14 -0.04 0.89 0.27 3hccA1 LEU 212 H -0.04 0.74 0.30 -0.55 8.37 8.82 3hccA1 LEU 212 HA -0.18 0.33 1.15 -0.75 4.35 4.88 3hccA1 LEU 212 HB2 -0.04 -0.03 0.30 -0.04 1.64 1.82 3hccA1 LEU 212 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 3hccA1 LEU 212 HG -0.18 0.05 -0.14 -0.04 1.64 1.33 3hccA1 LEU 212 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 3hccA1 LEU 212 HD23 -0.32 0.04 -0.04 -0.04 0.89 0.53 3hccA1 LEU 213 H -0.24 0.61 0.26 -0.55 8.37 8.45 3hccA1 LEU 213 HA -0.09 0.26 1.01 -0.75 4.35 4.77 3hccA1 LEU 213 HB2 -0.08 0.03 -0.10 -0.04 1.64 1.44 3hccA1 LEU 213 HB3 0.01 -0.04 0.09 -0.04 1.64 1.67 3hccA1 LEU 213 HG 0.21 -0.02 -0.29 -0.04 1.64 1.49 3hccA1 LEU 213 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 3hccA1 LEU 213 HD23 0.21 -0.01 -0.13 -0.04 0.89 0.92 3hccA1 ILE 214 H -0.17 0.76 0.53 -0.55 8.25 8.82 3hccA1 ILE 214 HA -0.38 0.37 1.11 -0.75 4.18 4.53 3hccA1 ILE 214 HB -0.22 -0.06 0.19 -0.04 1.89 1.77 3hccA1 ILE 214 HG12 0.31 0.06 0.05 -0.04 1.49 1.86 3hccA1 ILE 214 HG13 0.14 -0.01 -0.33 -0.04 1.21 0.96 3hccA1 ILE 214 HG23 -0.48 -0.00 -0.07 -0.04 0.93 0.33 3hccA1 ILE 214 HD13 0.16 -0.00 -0.07 -0.04 0.88 0.92 3hccA1 GLY 215 H -1.27 0.55 0.34 -0.55 8.43 7.50 3hccA1 GLY 215 HA2 -0.76 -0.02 0.69 -0.51 4.01 3.41 3hccA1 GLY 215 HA3 -0.57 0.03 0.30 -0.51 4.01 3.26 3hccA1 ALA 216 H 0.19 0.09 0.16 -0.55 8.40 8.28 3hccA1 ALA 216 HA 0.20 0.25 0.88 -0.75 4.34 4.92 3hccA1 ALA 216 HB3 0.18 0.02 0.04 -0.04 1.41 1.60 3hccA1 LEU 217 H 0.11 0.74 0.33 -0.55 8.37 9.01 3hccA1 LEU 217 HA 0.12 0.17 0.94 -0.75 4.35 4.82 3hccA1 LEU 217 HB2 0.07 -0.06 -0.02 -0.04 1.64 1.58 3hccA1 LEU 217 HB3 0.05 0.04 -0.03 -0.04 1.64 1.66 3hccA1 LEU 217 HG 0.36 -0.04 -0.43 -0.04 1.64 1.49 3hccA1 LEU 217 HD13 0.11 0.00 -0.27 -0.04 0.93 0.74 3hccA1 LEU 217 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.61 3hccA1 GLU 218 H 0.02 0.38 0.33 -0.55 8.60 8.78 3hccA1 GLU 218 HA 0.00 -0.03 0.32 -0.75 4.29 3.83 3hccA1 GLU 218 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3hccA1 GLU 218 HB3 -0.00 0.05 0.16 -0.04 1.99 2.15 3hccA1 GLU 218 HG2 -0.00 -0.08 -0.16 -0.04 2.34 2.06 3hccA1 GLU 218 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.24 3hccA1 GLU 219 H 0.03 0.06 -0.23 -0.55 8.60 7.92 3hccA1 GLU 219 HA -0.06 0.27 0.71 -0.75 4.29 4.45 3hccA1 GLU 219 HB2 -0.02 -0.05 -0.12 -0.04 2.09 1.85 3hccA1 GLU 219 HB3 0.05 -0.02 -0.18 -0.04 1.99 1.81 3hccA1 GLU 219 HG2 0.01 0.03 -0.46 -0.04 2.34 1.88 3hccA1 GLU 219 HG3 -0.18 -0.08 -0.05 -0.04 2.34 1.99 3hccA1 SER 220 H -0.08 0.06 0.10 -0.55 8.46 8.00 3hccA1 SER 220 HA 0.11 0.55 0.97 -0.75 4.49 5.37 3hccA1 SER 220 HB2 0.18 0.03 0.12 -0.04 3.95 4.25 3hccA1 SER 220 HB3 0.11 -0.01 -0.07 -0.04 3.93 3.92 3hccA1 TRP 221 H -0.21 0.02 0.18 -0.55 7.97 7.42 3hccA1 TRP 221 HA 0.06 0.35 0.72 -0.75 4.62 5.00 3hccA1 TRP 221 HB2 -0.02 0.09 0.04 -0.04 3.23 3.30 3hccA1 TRP 221 HB3 0.01 0.06 -0.16 -0.04 3.23 3.10 3hccA1 TRP 221 HD1 0.02 -0.02 -0.13 -0.04 7.22 7.05 3hccA1 TRP 221 HE1 0.01 0.03 -0.08 -0.04 10.20 10.13 3hccA1 TRP 221 HE3 0.01 0.03 -0.43 -0.04 7.59 7.16 3hccA1 TRP 221 HZ2 0.01 0.04 -0.16 -0.04 7.44 7.28 3hccA1 TRP 221 HZ3 0.02 0.07 -0.32 -0.04 7.13 6.85 3hccA1 TRP 221 HH2 0.00 0.21 -0.20 -0.04 7.19 7.17 3hccA1 TYR 222 H 0.13 0.57 0.28 -0.55 8.29 8.72 3hccA1 TYR 222 HA -0.04 0.18 0.55 -0.75 4.56 4.50 3hccA1 TYR 222 HB2 -0.02 0.09 0.19 -0.04 3.06 3.29 3hccA1 TYR 222 HB3 -0.09 -0.07 0.03 -0.04 2.98 2.81 3hccA1 TYR 222 HD2 0.16 0.10 -0.27 -0.04 7.15 7.10 3hccA1 TYR 222 HE2 0.38 0.01 -0.15 -0.04 6.85 7.05 3hccA1 LEU 223 H 0.32 0.65 0.38 -0.55 8.37 9.18 3hccA1 LEU 223 HA 0.06 0.20 0.95 -0.75 4.35 4.81 3hccA1 LEU 223 HB2 0.17 -0.07 0.17 -0.04 1.64 1.87 3hccA1 LEU 223 HB3 0.09 0.06 0.12 -0.04 1.64 1.86 3hccA1 LEU 223 HG 0.62 0.04 -0.02 -0.04 1.64 2.25 3hccA1 LEU 223 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 3hccA1 LEU 223 HD23 0.02 0.01 -0.11 -0.04 0.89 0.78 3hccA1 ALA 224 H -0.01 0.60 0.00 -0.55 8.40 8.45 3hccA1 ALA 224 HA 0.02 0.14 0.48 -0.75 4.34 4.24 3hccA1 ALA 224 HB3 -0.21 0.01 0.02 -0.04 1.41 1.19 3hccA1 GLY 225 H -0.00 0.22 -0.01 -0.55 8.43 8.09 3hccA1 GLY 225 HA2 -0.01 0.06 0.36 -0.51 4.01 3.90 3hccA1 GLY 225 HA3 -0.04 0.05 0.83 -0.51 4.01 4.34 3hccA1 GLU 226 H -0.02 0.19 0.24 -0.55 8.60 8.46 3hccA1 GLU 226 HA -0.01 0.12 0.59 -0.75 4.29 4.23 3hccA1 GLU 226 HB2 -0.00 0.07 0.14 -0.04 2.09 2.25 3hccA1 GLU 226 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 3hccA1 GLU 226 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.29 3hccA1 GLU 226 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 3hccA1 ALA 227 H -0.02 0.15 -0.31 -0.55 8.40 7.66 3hccA1 ALA 227 HA -0.03 0.11 0.43 -0.75 4.34 4.11 3hccA1 ALA 227 HB3 -0.01 -0.02 -0.31 -0.04 1.41 1.03 3hccA1 ARG 228 H -0.07 0.21 0.06 -0.55 8.46 8.11 3hccA1 ARG 228 HA -0.06 0.18 0.84 -0.75 4.34 4.55 3hccA1 ARG 228 HB2 -0.07 0.05 -0.10 -0.04 1.90 1.74 3hccA1 ARG 228 HB3 -0.08 -0.03 0.15 -0.04 1.80 1.80 3hccA1 ARG 228 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.57 3hccA1 ARG 228 HG3 -0.17 -0.01 -0.06 -0.04 1.67 1.39 3hccA1 ARG 228 HD2 -0.11 -0.04 -0.06 -0.04 3.22 2.97 3hccA1 ARG 228 HD3 -0.04 0.04 -0.31 -0.04 3.22 2.86 3hccA1 LEU 229 H -0.29 0.56 0.18 -0.55 8.37 8.28 3hccA1 LEU 229 HA -0.27 0.04 0.60 -0.75 4.35 3.97 3hccA1 LEU 229 HB2 -1.15 -0.02 0.05 -0.04 1.64 0.47 3hccA1 LEU 229 HB3 -0.38 0.17 -0.03 -0.04 1.64 1.36 3hccA1 LEU 229 HG -0.56 0.02 -0.09 -0.04 1.64 0.97 3hccA1 LEU 229 HD13 -0.68 -0.02 -0.29 -0.04 0.93 -0.10 3hccA1 LEU 229 HD23 -0.40 -0.03 -0.24 -0.04 0.89 0.18 3hccA1 THR 230 H -0.04 0.10 0.21 -0.55 8.28 8.01 3hccA1 THR 230 HA 0.14 0.23 0.95 -0.75 4.39 4.95 3hccA1 THR 230 HB 0.05 -0.08 0.14 -0.04 4.32 4.39 3hccA1 THR 230 HG23 0.09 0.01 -0.16 -0.04 1.22 1.13 3hccA1 VAL 231 H 0.17 1.06 0.22 -0.55 8.24 9.15 3hccA1 VAL 231 HA 0.20 0.25 0.82 -0.75 4.13 4.64 3hccA1 VAL 231 HB 0.15 -0.20 -0.79 -0.04 2.12 1.24 3hccA1 VAL 231 HG13 0.17 0.00 -0.41 -0.04 0.97 0.69 3hccA1 VAL 231 HG23 0.35 0.01 -0.53 -0.04 0.95 0.74 3hccA1 VAL 232 H 0.15 0.52 0.20 -0.55 8.24 8.55 3hccA1 VAL 232 HA 0.07 0.19 0.87 -0.75 4.13 4.50 3hccA1 VAL 232 HB 0.08 0.09 -0.26 -0.04 2.12 1.99 3hccA1 VAL 232 HG13 0.13 0.03 0.10 -0.04 0.97 1.19 3hccA1 VAL 232 HG23 -0.01 -0.07 -0.39 -0.04 0.95 0.44 3hccA1 PRO 233 HA 0.02 -0.17 0.54 -0.51 4.44 4.32 3hccA1 PRO 233 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.17 3hccA1 PRO 233 HB3 0.02 0.05 -0.24 -0.04 2.02 1.81 3hccA1 PRO 233 HG2 0.01 -0.06 0.15 -0.04 2.03 2.09 3hccA1 PRO 233 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 3hccA1 PRO 233 HD2 0.04 0.05 0.31 -0.04 3.68 4.04 3hccA1 PRO 233 HD3 0.06 0.31 0.18 -0.04 3.65 4.16 3hccA1 VAL 234 H -0.02 0.05 0.33 -0.55 8.24 8.05 3hccA1 VAL 234 HA -0.12 0.22 0.90 -0.75 4.13 4.38 3hccA1 VAL 234 HB -0.32 -0.07 0.07 -0.04 2.12 1.76 3hccA1 VAL 234 HG13 -0.42 0.07 -0.24 -0.04 0.97 0.34 3hccA1 VAL 234 HG23 -0.17 0.01 -0.05 -0.04 0.95 0.69 3hccA1 SER 235 H -0.14 0.11 0.17 -0.55 8.46 8.06 3hccA1 SER 235 HA -0.05 0.27 0.91 -0.75 4.49 4.86 3hccA1 SER 235 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 3hccA1 SER 235 HB3 -0.05 0.15 -0.03 -0.04 3.93 3.96 3hccA1 GLU 236 H -0.04 0.24 0.10 -0.55 8.60 8.35 3hccA1 GLU 236 HA -0.14 0.12 0.38 -0.75 4.29 3.89 3hccA1 GLU 236 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 3hccA1 GLU 236 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.99 3hccA1 GLU 236 HG2 -0.01 -0.00 -0.14 -0.04 2.34 2.14 3hccA1 GLU 236 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 3hccA1 GLU 237 H -0.06 0.09 -0.13 -0.55 8.60 7.96 3hccA1 GLU 237 HA -0.05 0.14 0.41 -0.75 4.29 4.03 3hccA1 GLU 237 HB2 -0.04 0.00 0.05 -0.04 2.09 2.06 3hccA1 GLU 237 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 3hccA1 GLU 237 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 3hccA1 GLU 237 HG3 -0.02 0.00 0.01 -0.04 2.34 2.28 3hccA1 GLU 238 H -0.09 -0.02 -0.21 -0.55 8.60 7.73 3hccA1 GLU 238 HA -0.07 0.11 0.47 -0.75 4.29 4.04 3hccA1 GLU 238 HB2 -0.15 -0.28 0.19 -0.04 2.09 1.81 3hccA1 GLU 238 HB3 -0.18 0.08 -0.01 -0.04 1.99 1.84 3hccA1 GLU 238 HG2 -0.07 0.07 0.04 -0.04 2.34 2.34 3hccA1 GLU 238 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 3hccA1 VAL 239 H -0.22 0.52 -0.25 -0.55 8.24 7.74 3hccA1 VAL 239 HA -0.19 0.02 0.31 -0.75 4.13 3.52 3hccA1 VAL 239 HB -0.44 0.09 0.10 -0.04 2.12 1.83 3hccA1 VAL 239 HG13 -0.54 0.00 -0.23 -0.04 0.97 0.15 3hccA1 VAL 239 HG23 -0.91 -0.00 -0.12 -0.04 0.95 -0.12 3hccA1 ARG 240 H -0.12 0.58 -0.07 -0.55 8.46 8.30 3hccA1 ARG 240 HA -0.07 0.03 0.38 -0.75 4.34 3.93 3hccA1 ARG 240 HB2 -0.05 0.02 0.08 -0.04 1.90 1.90 3hccA1 ARG 240 HB3 -0.05 0.03 0.17 -0.04 1.80 1.91 3hccA1 ARG 240 HG2 -0.03 0.00 -0.34 -0.04 1.67 1.26 3hccA1 ARG 240 HG3 -0.03 -0.01 -0.03 -0.04 1.67 1.56 3hccA1 ARG 240 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 3hccA1 ARG 240 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 3hccA1 GLU 241 H -0.05 0.61 -0.08 -0.55 8.60 8.54 3hccA1 GLU 241 HA -0.01 0.02 0.34 -0.75 4.29 3.89 3hccA1 GLU 241 HB2 -0.03 0.04 0.11 -0.04 2.09 2.18 3hccA1 GLU 241 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 3hccA1 GLU 241 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 3hccA1 GLU 241 HG3 -0.03 0.18 0.14 -0.04 2.34 2.59 3hccA1 ALA 242 H -0.01 0.46 -0.39 -0.55 8.40 7.92 3hccA1 ALA 242 HA 0.05 -0.00 0.38 -0.75 4.34 4.01 3hccA1 ALA 242 HB3 0.15 0.02 0.03 -0.04 1.41 1.57 3hccA1 LEU 243 H 0.00 0.47 -0.17 -0.55 8.37 8.12 3hccA1 LEU 243 HA 0.06 0.03 0.40 -0.75 4.35 4.09 3hccA1 LEU 243 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 3hccA1 LEU 243 HB3 -0.05 -0.06 -0.13 -0.04 1.64 1.37 3hccA1 LEU 243 HG -0.07 0.09 -0.02 -0.04 1.64 1.60 3hccA1 LEU 243 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.61 3hccA1 LEU 243 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.36 3hccA1 VAL 244 H 0.02 0.51 -0.08 -0.55 8.24 8.14 3hccA1 VAL 244 HA 0.04 0.25 0.45 -0.75 4.13 4.12 3hccA1 VAL 244 HB 0.01 0.08 0.15 -0.04 2.12 2.31 3hccA1 VAL 244 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 3hccA1 VAL 244 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 3hccA1 ARG 245 H 0.03 0.51 -0.14 -0.55 8.46 8.30 3hccA1 ARG 245 HA 0.01 0.01 0.39 -0.75 4.34 3.99 3hccA1 ARG 245 HB2 0.03 0.10 0.17 -0.04 1.90 2.15 3hccA1 ARG 245 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 3hccA1 ARG 245 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 3hccA1 ARG 245 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 3hccA1 ARG 245 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.09 3hccA1 ARG 245 HD3 0.02 0.07 -0.11 -0.04 3.22 3.16 3hccA1 SER 246 H 0.08 0.34 -0.35 -0.55 8.46 7.98 3hccA1 SER 246 HA 0.01 0.03 0.40 -0.75 4.49 4.17 3hccA1 SER 246 HB2 0.30 0.06 0.07 -0.04 3.95 4.33 3hccA1 SER 246 HB3 0.15 -0.00 -0.03 -0.04 3.93 4.00 3hccA1 GLY 247 H 0.02 0.35 -0.56 -0.55 8.43 7.70 3hccA1 GLY 247 HA2 -0.06 0.05 0.27 -0.51 4.01 3.75 3hccA1 GLY 247 HA3 -0.14 0.11 0.68 -0.51 4.01 4.15 3hccA1 TYR 248 H 0.13 0.41 0.09 -0.55 8.29 8.37 3hccA1 TYR 248 HA -0.05 0.12 0.68 -0.75 4.56 4.56 3hccA1 TYR 248 HB2 -0.04 0.01 -0.24 -0.04 3.06 2.75 3hccA1 TYR 248 HB3 -0.05 -0.08 -0.29 -0.04 2.98 2.51 3hccA1 TYR 248 HD2 -0.03 0.04 -0.36 -0.04 7.15 6.76 3hccA1 TYR 248 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 3hccA1 LYS 249 H 0.05 0.82 0.25 -0.55 8.42 8.99 3hccA1 LYS 249 HA -0.02 0.11 0.82 -0.75 4.32 4.48 3hccA1 LYS 249 HB2 -0.04 0.04 0.10 -0.04 1.87 1.92 3hccA1 LYS 249 HB3 -0.07 0.03 0.21 -0.04 1.79 1.92 3hccA1 LYS 249 HG2 -0.10 0.03 -0.28 -0.04 1.46 1.07 3hccA1 LYS 249 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 3hccA1 LYS 249 HD2 -0.06 0.01 -0.00 -0.04 1.69 1.60 3hccA1 LYS 249 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.51 3hccA1 LYS 249 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.85 3hccA1 LYS 249 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 3hccA1 VAL 250 H -0.04 0.17 0.00 -0.55 8.24 7.83 3hccA1 VAL 250 HA -0.10 0.05 0.59 -0.75 4.13 3.92 3hccA1 VAL 250 HB -0.05 0.01 0.11 -0.04 2.12 2.14 3hccA1 VAL 250 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.62 3hccA1 VAL 250 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 3hccA1 ARG 251 H -0.32 0.56 0.51 -0.55 8.46 8.66 3hccA1 ARG 251 HA -0.32 0.08 0.64 -0.75 4.34 3.99 3hccA1 ARG 251 HB2 -1.44 0.06 0.13 -0.04 1.90 0.60 3hccA1 ARG 251 HB3 -1.23 -0.04 0.07 -0.04 1.80 0.56 3hccA1 ARG 251 HG2 -0.52 0.04 0.12 -0.04 1.67 1.27 3hccA1 ARG 251 HG3 -1.34 0.00 -0.08 -0.04 1.67 0.20 3hccA1 ARG 251 HD2 -0.33 -0.04 -0.10 -0.04 3.22 2.71 3hccA1 ARG 251 HD3 -0.31 0.04 -0.02 -0.04 3.22 2.89 3hccA1 ASP 252 H -0.10 0.32 0.23 -0.55 8.40 8.31 3hccA1 ASP 252 HA 0.06 0.13 0.62 -0.75 4.63 4.68 3hccA1 ASP 252 HB2 0.30 0.13 -0.26 -0.04 2.71 2.84 3hccA1 ASP 252 HB3 0.41 -0.09 0.01 -0.04 2.70 2.98 3hccA1 LEU 253 H 0.11 0.23 0.04 -0.55 8.37 8.21 3hccA1 LEU 253 HA 0.13 0.42 0.93 -0.75 4.35 5.08 3hccA1 LEU 253 HB2 0.02 0.02 -0.16 -0.04 1.64 1.48 3hccA1 LEU 253 HB3 0.05 -0.02 0.08 -0.04 1.64 1.70 3hccA1 LEU 253 HG 0.08 -0.04 -0.19 -0.04 1.64 1.45 3hccA1 LEU 253 HD13 0.07 0.05 -0.10 -0.04 0.93 0.91 3hccA1 LEU 253 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 3hccA1 ARG 254 H 0.37 0.56 0.33 -0.55 8.46 9.17 3hccA1 ARG 254 HA 0.26 0.20 0.95 -0.75 4.34 4.99 3hccA1 ARG 254 HB2 0.54 -0.03 -0.00 -0.04 1.90 2.37 3hccA1 ARG 254 HB3 0.44 0.03 0.07 -0.04 1.80 2.31 3hccA1 ARG 254 HG2 0.21 0.04 -0.12 -0.04 1.67 1.76 3hccA1 ARG 254 HG3 0.31 -0.04 -0.10 -0.04 1.67 1.80 3hccA1 ARG 254 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 3hccA1 ARG 254 HD3 0.10 0.03 -0.04 -0.04 3.22 3.27 3hccA1 THR 255 H 0.29 0.24 0.20 -0.55 8.28 8.46 3hccA1 THR 255 HA 0.21 0.30 1.13 -0.75 4.39 5.28 3hccA1 THR 255 HB 0.09 -0.00 0.07 -0.04 4.32 4.43 3hccA1 THR 255 HG23 -0.02 -0.02 -0.28 -0.04 1.22 0.86 3hccA1 TYR 256 H -0.32 0.84 0.36 -0.55 8.29 8.63 3hccA1 TYR 256 HA -0.57 0.17 0.90 -0.75 4.56 4.31 3hccA1 TYR 256 HB2 -3.35 0.03 -0.02 -0.04 3.06 -0.32 3hccA1 TYR 256 HB3 -1.23 -0.08 0.18 -0.04 2.98 1.80 3hccA1 TYR 256 HD2 -0.62 -0.07 -0.14 -0.04 7.15 6.28 3hccA1 TYR 256 HE2 -0.12 0.02 -0.17 -0.04 6.85 6.54 3hccA1 ILE 257 H -0.58 0.21 0.11 -0.55 8.25 7.44 3hccA1 ILE 257 HA -0.26 0.12 0.93 -0.75 4.18 4.22 3hccA1 ILE 257 HB -0.27 -0.02 0.12 -0.04 1.89 1.68 3hccA1 ILE 257 HG12 -0.12 0.02 -0.05 -0.04 1.49 1.30 3hccA1 ILE 257 HG13 -0.16 -0.06 -0.15 -0.04 1.21 0.80 3hccA1 ILE 257 HG23 -0.15 0.03 -0.12 -0.04 0.93 0.66 3hccA1 ILE 257 HD13 -0.08 0.00 -0.01 -0.04 0.88 0.75 3hccA1 MET 258 H -0.18 0.50 0.25 -0.55 8.47 8.49 3hccA1 MET 258 HA -0.14 0.03 0.28 -0.75 4.52 3.94 3hccA1 MET 258 HB2 -0.05 -0.13 -0.27 -0.04 2.15 1.66 3hccA1 MET 258 HB3 -0.08 0.09 -0.02 -0.04 2.03 1.99 3hccA1 MET 258 HG2 -0.06 0.03 -0.18 -0.04 2.63 2.38 3hccA1 MET 258 HG3 -0.04 0.11 -0.27 -0.04 2.56 2.32 3hccA1 MET 258 HE3 0.03 -0.03 -0.19 -0.04 2.10 1.86 3hccA1 PRO 259 HA -0.08 0.09 0.46 -0.51 4.44 4.40 3hccA1 PRO 259 HB2 0.04 -0.18 -0.01 -0.04 2.28 2.09 3hccA1 PRO 259 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 3hccA1 PRO 259 HG2 0.09 0.03 0.09 -0.04 2.03 2.20 3hccA1 PRO 259 HG3 -0.10 0.16 0.15 -0.04 2.03 2.21 3hccA1 PRO 259 HD2 0.06 -0.01 0.16 -0.04 3.68 3.84 3hccA1 PRO 259 HD3 -0.21 0.25 0.27 -0.04 3.65 3.92 3hccA1 ALA 260 H -0.02 0.16 0.19 -0.55 8.40 8.18 3hccA1 ALA 260 HA -0.02 0.15 0.45 -0.75 4.34 4.17 3hccA1 ALA 260 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 3hccA1 HIS 261 H 0.10 0.06 -0.16 -0.55 8.41 7.87 3hccA1 HIS 261 HA -0.02 0.11 0.33 -0.75 4.63 4.30 3hccA1 HIS 261 HB2 -0.02 -0.00 0.08 -0.04 3.26 3.28 3hccA1 HIS 261 HB3 -0.02 -0.02 0.00 -0.04 3.20 3.13 3hccA1 HIS 261 HD2 -0.02 0.01 0.05 -0.04 6.97 6.98 3hccA1 HIS 261 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 3hccA1 LEU 262 H -0.01 0.32 -0.61 -0.55 8.37 7.52 3hccA1 LEU 262 HA -0.21 0.14 0.73 -0.75 4.35 4.26 3hccA1 LEU 262 HB2 -0.01 0.13 0.01 -0.04 1.64 1.73 3hccA1 LEU 262 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.62 3hccA1 LEU 262 HG 0.08 -0.04 -0.11 -0.04 1.64 1.53 3hccA1 LEU 262 HD13 0.05 0.01 0.07 -0.04 0.93 1.01 3hccA1 LEU 262 HD23 -0.12 0.04 -0.24 -0.04 0.89 0.52 3hccA1 GLN 263 H -0.07 0.57 -0.34 -0.55 8.47 8.08 3hccA1 GLN 263 HA -0.08 0.00 0.79 -0.75 4.36 4.31 3hccA1 GLN 263 HB2 -0.04 0.20 0.34 -0.04 2.15 2.61 3hccA1 GLN 263 HB3 -0.04 0.00 0.10 -0.04 2.02 2.04 3hccA1 GLN 263 HG2 -0.06 0.00 -0.02 -0.04 2.40 2.28 3hccA1 GLN 263 HG3 -0.05 0.09 -0.18 -0.04 2.39 2.20 3hccA1 GLN 263 HE21 -0.04 -0.11 -0.03 -0.04 6.97 6.75 3hccA1 GLN 263 HE22 -0.05 0.24 -0.18 -0.04 7.69 7.65 3hccA1 THR 264 H -0.08 0.16 0.10 -0.55 8.28 7.91 3hccA1 THR 264 HA -0.03 0.26 0.88 -0.75 4.39 4.74 3hccA1 THR 264 HB -0.03 -0.18 0.26 -0.04 4.32 4.34 3hccA1 THR 264 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 3hccA1 GLY 265 H 0.02 0.16 0.17 -0.55 8.43 8.24 3hccA1 GLY 265 HA2 0.16 0.26 0.74 -0.51 4.01 4.66 3hccA1 GLY 265 HA3 0.11 0.03 0.37 -0.51 4.01 4.01 3hccA1 VAL 266 H 0.02 0.04 -0.18 -0.55 8.24 7.56 3hccA1 VAL 266 HA 0.19 0.13 0.54 -0.75 4.13 4.24 3hccA1 VAL 266 HB 0.04 0.02 0.17 -0.04 2.12 2.31 3hccA1 VAL 266 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.00 3hccA1 VAL 266 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.77 3hccA1 ASP 267 H -0.19 0.27 -0.15 -0.55 8.40 7.78 3hccA1 ASP 267 HA -1.74 0.15 0.37 -0.75 4.63 2.64 3hccA1 ASP 267 HB2 -0.44 -0.08 0.35 -0.04 2.71 2.50 3hccA1 ASP 267 HB3 -0.18 0.11 0.15 -0.04 2.70 2.74 3hccA1 ASP 268 H -0.82 0.20 0.22 -0.55 8.40 7.46 3hccA1 ASP 268 HA -0.26 0.27 0.84 -0.75 4.63 4.72 3hccA1 ASP 268 HB2 -0.08 0.05 0.20 -0.04 2.71 2.84 3hccA1 ASP 268 HB3 -0.30 0.05 -0.10 -0.04 2.70 2.30 3hccA1 VAL 269 H -0.26 0.03 0.03 -0.55 8.24 7.49 3hccA1 VAL 269 HA -0.09 0.02 0.40 -0.75 4.13 3.71 3hccA1 VAL 269 HB -0.10 -0.05 0.09 -0.04 2.12 2.02 3hccA1 VAL 269 HG13 -0.15 0.01 -0.02 -0.04 0.97 0.77 3hccA1 VAL 269 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 3hccA1 LYS 270 H -0.03 0.42 0.29 -0.55 8.42 8.55 3hccA1 LYS 270 HA -0.06 0.20 0.86 -0.75 4.32 4.57 3hccA1 LYS 270 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 3hccA1 LYS 270 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.70 3hccA1 LYS 270 HG2 -0.03 0.31 0.17 -0.04 1.46 1.86 3hccA1 LYS 270 HG3 -0.02 -0.11 0.08 -0.04 1.46 1.37 3hccA1 LYS 270 HD2 -0.03 -0.09 0.06 -0.04 1.69 1.59 3hccA1 LYS 270 HD3 -0.05 0.12 -0.18 -0.04 1.68 1.53 3hccA1 LYS 270 HE2 -0.01 -0.10 0.04 -0.04 2.99 2.88 3hccA1 LYS 270 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 3hccA1 GLY 271 H -0.00 0.22 0.33 -0.55 8.43 8.43 3hccA1 GLY 271 HA2 -0.06 0.07 0.64 -0.51 4.01 4.15 3hccA1 GLY 271 HA3 -0.05 0.04 0.43 -0.51 4.01 3.92 3hccA1 VAL 272 H -0.07 0.69 0.40 -0.55 8.24 8.71 3hccA1 VAL 272 HA 0.07 0.19 1.12 -0.75 4.13 4.76 3hccA1 VAL 272 HB -0.22 -0.04 0.08 -0.04 2.12 1.90 3hccA1 VAL 272 HG13 0.16 0.05 -0.05 -0.04 0.97 1.09 3hccA1 VAL 272 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.84 3hccA1 PHE 273 H -0.14 0.48 0.26 -0.55 8.34 8.39 3hccA1 PHE 273 HA 0.25 0.35 1.20 -0.75 4.62 5.66 3hccA1 PHE 273 HB2 0.11 0.09 0.01 -0.04 3.15 3.32 3hccA1 PHE 273 HB3 0.06 -0.11 -0.12 -0.04 3.06 2.86 3hccA1 PHE 273 HD2 0.03 0.05 -0.44 -0.04 7.28 6.87 3hccA1 PHE 273 HE2 0.00 0.07 -0.26 -0.04 7.38 7.15 3hccA1 PHE 273 HZ 0.12 -0.03 -0.22 -0.04 7.32 7.15 3hccA1 PHE 274 H 0.63 0.62 0.32 -0.55 8.34 9.36 3hccA1 PHE 274 HA 0.10 0.29 0.93 -0.75 4.62 5.19 3hccA1 PHE 274 HB2 0.00 0.01 -0.03 -0.04 3.15 3.09 3hccA1 PHE 274 HB3 0.09 -0.08 0.07 -0.04 3.06 3.09 3hccA1 PHE 274 HD2 -0.04 -0.07 -0.17 -0.04 7.28 6.96 3hccA1 PHE 274 HE2 -0.07 0.00 -0.19 -0.04 7.38 7.08 3hccA1 PHE 274 HZ -0.26 0.05 -0.18 -0.04 7.32 6.88 3hccA1 ALA 275 H -0.45 0.68 0.30 -0.55 8.40 8.38 3hccA1 ALA 275 HA -0.13 0.34 1.18 -0.75 4.34 4.97 3hccA1 ALA 275 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.32 3hccA1 TRP 276 H -0.01 0.70 0.31 -0.55 7.97 8.43 3hccA1 TRP 276 HA -0.28 0.32 1.09 -0.75 4.62 5.00 3hccA1 TRP 276 HB2 -0.09 0.01 0.03 -0.04 3.23 3.13 3hccA1 TRP 276 HB3 -0.05 -0.09 0.20 -0.04 3.23 3.24 3hccA1 TRP 276 HD1 -0.01 0.15 -0.12 -0.04 7.22 7.20 3hccA1 TRP 276 HE1 0.06 0.09 -0.15 -0.04 10.20 10.16 3hccA1 TRP 276 HE3 0.02 -0.06 -0.09 -0.04 7.59 7.42 3hccA1 TRP 276 HZ2 -0.16 0.09 -0.13 -0.04 7.44 7.19 3hccA1 TRP 276 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.04 3hccA1 TRP 276 HH2 -0.04 0.01 -0.04 -0.04 7.19 7.08 3hccA1 ALA 277 H 0.09 0.72 0.28 -0.55 8.40 8.95 3hccA1 ALA 277 HA -0.11 0.15 1.07 -0.75 4.34 4.69 3hccA1 ALA 277 HB3 -0.24 -0.02 -0.08 -0.04 1.41 1.02 3hccA1 GLN 278 H -0.02 0.68 0.34 -0.55 8.47 8.93 3hccA1 GLN 278 HA 0.05 0.29 1.13 -0.75 4.36 5.08 3hccA1 GLN 278 HB2 0.01 -0.04 0.01 -0.04 2.15 2.10 3hccA1 GLN 278 HB3 -0.08 -0.09 0.17 -0.04 2.02 1.98 3hccA1 GLN 278 HG2 -0.13 0.01 -0.27 -0.04 2.40 1.98 3hccA1 GLN 278 HG3 -0.48 0.33 0.01 -0.04 2.39 2.21 3hccA1 GLN 278 HE21 0.09 -0.11 0.06 -0.04 6.97 6.96 3hccA1 GLN 278 HE22 -0.13 0.40 0.14 -0.04 7.69 8.05 3hccA1 LYS 279 H 0.03 0.46 0.06 -0.55 8.42 8.41 3hccA1 LYS 279 HA -0.33 0.08 0.42 -0.75 4.32 3.73 3hccA1 LYS 279 HB2 -0.25 0.01 -0.06 -0.04 1.87 1.53 3hccA1 LYS 279 HB3 -0.12 -0.03 0.13 -0.04 1.79 1.72 3hccA1 LYS 279 HG2 -0.16 -0.24 -0.21 -0.04 1.46 0.81 3hccA1 LYS 279 HG3 -0.35 0.13 -0.15 -0.04 1.46 1.05 3hccA1 LYS 279 HD2 -0.27 -0.01 -0.12 -0.04 1.69 1.25 3hccA1 LYS 279 HD3 -0.11 0.12 -0.39 -0.04 1.68 1.25 3hccA1 LYS 279 HE2 -0.10 -0.18 -0.09 -0.04 2.99 2.58 3hccA1 LYS 279 HE3 -0.17 -0.02 -0.09 -0.04 2.99 2.67 3hccA1 VAL 280 H -0.13 0.50 0.33 -0.55 8.24 8.39 3hccA1 VAL 280 HA -0.07 0.11 0.84 -0.75 4.13 4.26 3hccA1 VAL 280 HB -0.05 -0.02 0.11 -0.04 2.12 2.11 3hccA1 VAL 280 HG13 -0.05 0.00 0.01 -0.04 0.97 0.90 3hccA1 VAL 280 HG23 -0.06 0.02 0.08 -0.04 0.95 0.95 3hccA1 GLY 281 H -0.07 0.17 -0.11 -0.55 8.43 7.87 3hccA1 GLY 281 HA2 -0.08 0.19 0.25 -0.51 4.01 3.86 3hccA1 GLY 281 HA3 -0.06 0.01 0.17 -0.51 4.01 3.62