============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 -4.756 -13.665 -12.035 -99.200 -91.000 TYR 13 0.840 -4.412 -16.521 -7.398 -99.200 -91.000 TYR 17 0.840 -14.552 -5.049 -11.229 -99.200 -91.000 HIS 18 0.900 -13.248 -4.905 -3.278 -99.200 -91.000 TYR 19 0.840 -10.967 0.422 -4.463 -99.200 -91.000 TRP 22 1.040 -11.528 -8.421 -12.082 -99.200 -91.000 TRP6 22 1.020 -13.289 -9.428 -10.967 -99.200 -91.000 PHE 30 1.000 -1.225 1.764 0.580 -99.200 -91.000 PHE 31 1.000 -7.270 3.782 -3.952 -99.200 -91.000 HIS 38 0.900 -1.605 17.852 0.376 -99.200 -91.000 TYR 41 0.840 0.159 7.713 0.739 -99.200 -91.000 TYR 68 0.840 -4.393 7.949 -5.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA8 MET 1 HA 0.00 -0.13 0.21 -0.75 4.52 3.85 1hcpA8 MET 1 HB2 0.00 0.01 0.12 -0.04 2.15 2.25 1hcpA8 MET 1 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.96 1hcpA8 MET 1 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1hcpA8 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 1hcpA8 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1hcpA8 LYS 2 H 0.00 0.06 -0.01 -0.55 8.42 7.92 1hcpA8 LYS 2 HA 0.05 0.12 0.62 -0.75 4.32 4.35 1hcpA8 LYS 2 HB2 0.03 -0.07 0.00 -0.04 1.87 1.79 1hcpA8 LYS 2 HB3 0.09 0.04 0.19 -0.04 1.79 2.07 1hcpA8 LYS 2 HG2 0.03 0.06 0.11 -0.04 1.46 1.62 1hcpA8 LYS 2 HG3 0.02 0.04 -0.54 -0.04 1.46 0.94 1hcpA8 LYS 2 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1hcpA8 LYS 2 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1hcpA8 LYS 2 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1hcpA8 LYS 2 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1hcpA8 GLU 3 H 0.01 0.03 0.01 -0.55 8.60 8.10 1hcpA8 GLU 3 HA -0.07 -0.00 0.31 -0.75 4.29 3.77 1hcpA8 GLU 3 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1hcpA8 GLU 3 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1hcpA8 GLU 3 HG2 -0.07 0.00 0.08 -0.04 2.34 2.31 1hcpA8 GLU 3 HG3 -0.08 -0.01 0.14 -0.04 2.34 2.34 1hcpA8 THR 4 H -0.17 -0.01 0.10 -0.55 8.28 7.66 1hcpA8 THR 4 HA -0.34 -0.11 0.45 -0.75 4.39 3.63 1hcpA8 THR 4 HB 0.10 0.22 -0.01 -0.04 4.32 4.59 1hcpA8 THR 4 HG23 0.04 0.04 -0.01 -0.04 1.22 1.25 1hcpA8 ARG 5 H -0.75 -0.01 0.13 -0.55 8.46 7.28 1hcpA8 ARG 5 HA -0.81 0.28 0.72 -0.75 4.34 3.78 1hcpA8 ARG 5 HB2 -1.16 -0.06 0.03 -0.04 1.90 0.67 1hcpA8 ARG 5 HB3 -0.44 0.00 0.18 -0.04 1.80 1.50 1hcpA8 ARG 5 HG2 -1.15 0.01 0.01 -0.04 1.67 0.50 1hcpA8 ARG 5 HG3 -0.54 0.11 -0.10 -0.04 1.67 1.11 1hcpA8 ARG 5 HD2 -1.34 -0.02 0.09 -0.04 3.22 1.90 1hcpA8 ARG 5 HD3 -1.18 0.03 -0.00 -0.04 3.22 2.03 1hcpA8 TYR 6 H -0.14 0.23 0.19 -0.55 8.29 8.02 1hcpA8 TYR 6 HA -0.01 -0.10 0.66 -0.75 4.56 4.35 1hcpA8 TYR 6 HB2 -0.08 0.10 -0.11 -0.04 3.06 2.93 1hcpA8 TYR 6 HB3 -0.18 -0.19 -0.18 -0.04 2.98 2.40 1hcpA8 TYR 6 HD2 -0.31 -0.12 -0.11 -0.04 7.15 6.57 1hcpA8 TYR 6 HE2 -0.08 -0.04 -0.04 -0.04 6.85 6.64 1hcpA8 CYS 7 H 0.14 0.45 0.26 -0.55 8.50 8.80 1hcpA8 CYS 7 HA 0.12 0.24 0.68 -0.75 4.58 4.87 1hcpA8 CYS 7 HB2 0.08 0.25 0.22 -0.04 2.97 3.48 1hcpA8 CYS 7 HB3 0.04 -0.19 0.21 -0.04 2.97 2.99 1hcpA8 ALA 8 H 0.05 0.05 0.19 -0.55 8.40 8.14 1hcpA8 ALA 8 HA 0.04 0.25 0.61 -0.75 4.34 4.49 1hcpA8 ALA 8 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1hcpA8 VAL 9 H -0.03 -0.21 -0.13 -0.55 8.24 7.32 1hcpA8 VAL 9 HA -0.07 0.30 0.72 -0.75 4.13 4.32 1hcpA8 VAL 9 HB -0.09 -0.29 0.16 -0.04 2.12 1.85 1hcpA8 VAL 9 HG13 -0.14 0.04 -0.08 -0.04 0.97 0.75 1hcpA8 VAL 9 HG23 -0.18 0.02 -0.14 -0.04 0.95 0.61 1hcpA8 CYS 10 H -0.05 -0.09 0.05 -0.55 8.50 7.86 1hcpA8 CYS 10 HA -0.05 0.21 0.50 -0.75 4.58 4.49 1hcpA8 CYS 10 HB2 -0.05 0.17 0.04 -0.04 2.97 3.09 1hcpA8 CYS 10 HB3 -0.08 -0.09 0.02 -0.04 2.97 2.78 1hcpA8 ASN 11 H -0.01 -0.23 -0.33 -0.55 8.53 7.41 1hcpA8 ASN 11 HA 0.00 0.19 0.29 -0.75 4.76 4.48 1hcpA8 ASN 11 HB2 -0.04 0.02 -0.49 -0.04 2.88 2.33 1hcpA8 ASN 11 HB3 -0.06 0.09 0.39 -0.04 2.79 3.17 1hcpA8 ASN 11 HD21 -0.11 -0.00 -0.00 -0.04 7.03 6.87 1hcpA8 ASN 11 HD22 -0.16 0.01 -0.05 -0.04 7.74 7.50 1hcpA8 ASP 12 H 0.04 -0.02 0.23 -0.55 8.40 8.10 1hcpA8 ASP 12 HA -0.08 0.21 0.53 -0.75 4.63 4.53 1hcpA8 ASP 12 HB2 0.04 -0.20 -0.30 -0.04 2.71 2.21 1hcpA8 ASP 12 HB3 0.09 0.04 -0.12 -0.04 2.70 2.68 1hcpA8 TYR 13 H 0.06 0.19 0.11 -0.55 8.29 8.10 1hcpA8 TYR 13 HA 0.23 0.15 0.45 -0.75 4.56 4.63 1hcpA8 TYR 13 HB2 0.08 -0.06 0.13 -0.04 3.06 3.17 1hcpA8 TYR 13 HB3 0.07 0.11 0.00 -0.04 2.98 3.13 1hcpA8 TYR 13 HD2 0.10 0.00 0.06 -0.04 7.15 7.28 1hcpA8 TYR 13 HE2 0.11 0.03 -0.00 -0.04 6.85 6.94 1hcpA8 ALA 14 H 0.15 0.18 0.14 -0.55 8.40 8.33 1hcpA8 ALA 14 HA 0.19 -0.09 0.21 -0.75 4.34 3.89 1hcpA8 ALA 14 HB3 0.30 0.09 -0.42 -0.04 1.41 1.34 1hcpA8 SER 15 H 0.20 0.14 0.19 -0.55 8.46 8.43 1hcpA8 SER 15 HA 0.13 0.13 0.50 -0.75 4.49 4.49 1hcpA8 SER 15 HB2 0.14 -0.07 0.10 -0.04 3.95 4.08 1hcpA8 SER 15 HB3 0.21 0.02 0.03 -0.04 3.93 4.15 1hcpA8 GLY 16 H 0.21 0.05 -0.41 -0.55 8.43 7.73 1hcpA8 GLY 16 HA2 0.35 -0.01 0.22 -0.51 4.01 4.06 1hcpA8 GLY 16 HA3 0.03 0.20 0.62 -0.51 4.01 4.35 1hcpA8 TYR 17 H -0.05 0.12 0.11 -0.55 8.29 7.92 1hcpA8 TYR 17 HA -0.59 0.22 0.56 -0.75 4.56 4.00 1hcpA8 TYR 17 HB2 -0.61 -0.02 0.09 -0.04 3.06 2.48 1hcpA8 TYR 17 HB3 -0.37 0.08 -0.07 -0.04 2.98 2.58 1hcpA8 TYR 17 HD2 -1.39 0.00 -0.25 -0.04 7.15 5.47 1hcpA8 TYR 17 HE2 -0.86 0.00 -0.13 -0.04 6.85 5.82 1hcpA8 HIS 18 H -0.54 -0.04 0.23 -0.55 8.41 7.52 1hcpA8 HIS 18 HA -0.23 0.23 0.73 -0.75 4.63 4.61 1hcpA8 HIS 18 HB2 -0.07 -0.20 0.17 -0.04 3.26 3.13 1hcpA8 HIS 18 HB3 -0.72 0.07 0.02 -0.04 3.20 2.53 1hcpA8 HIS 18 HD2 0.14 -0.10 -0.08 -0.04 6.97 6.89 1hcpA8 HIS 18 HE1 0.04 -0.03 -0.14 -0.04 7.75 7.58 1hcpA8 TYR 19 H -0.03 0.07 0.18 -0.55 8.29 7.96 1hcpA8 TYR 19 HA -0.01 0.29 0.42 -0.75 4.56 4.50 1hcpA8 TYR 19 HB2 -0.14 -0.09 -0.05 -0.04 3.06 2.75 1hcpA8 TYR 19 HB3 -0.01 0.14 -0.23 -0.04 2.98 2.85 1hcpA8 TYR 19 HD2 0.15 -0.04 -0.27 -0.04 7.15 6.95 1hcpA8 TYR 19 HE2 0.18 -0.01 -0.04 -0.04 6.85 6.94 1hcpA8 GLY 20 H -0.47 -0.38 -0.17 -0.55 8.43 6.87 1hcpA8 GLY 20 HA2 -0.58 0.00 0.20 -0.51 4.01 3.12 1hcpA8 GLY 20 HA3 -0.22 0.32 0.80 -0.51 4.01 4.39 1hcpA8 VAL 21 H -0.74 -0.34 0.22 -0.55 8.24 6.83 1hcpA8 VAL 21 HA -0.47 0.27 0.74 -0.75 4.13 3.92 1hcpA8 VAL 21 HB -0.07 -0.05 -0.06 -0.04 2.12 1.90 1hcpA8 VAL 21 HG13 -0.09 0.12 -0.16 -0.04 0.97 0.80 1hcpA8 VAL 21 HG23 -0.08 -0.05 -0.11 -0.04 0.95 0.67 1hcpA8 TRP 22 H 0.10 0.27 0.06 -0.55 7.97 7.85 1hcpA8 TRP 22 HA 0.12 0.17 0.51 -0.75 4.62 4.66 1hcpA8 TRP 22 HB2 0.04 0.14 0.20 -0.04 3.23 3.58 1hcpA8 TRP 22 HB3 0.03 -0.04 -0.05 -0.04 3.23 3.12 1hcpA8 TRP 22 HD1 0.10 0.06 0.06 -0.04 7.22 7.40 1hcpA8 TRP 22 HE1 -0.02 0.07 -0.02 -0.04 10.20 10.18 1hcpA8 TRP 22 HE3 0.07 0.00 -0.22 -0.04 7.59 7.40 1hcpA8 TRP 22 HZ2 -0.29 0.04 -0.04 -0.04 7.44 7.11 1hcpA8 TRP 22 HZ3 -0.01 -0.02 -0.08 -0.04 7.13 6.99 1hcpA8 TRP 22 HH2 -0.15 0.03 -0.03 -0.04 7.19 7.01 1hcpA8 SER 23 H 0.07 0.47 0.09 -0.55 8.46 8.53 1hcpA8 SER 23 HA 0.12 -0.10 0.83 -0.75 4.49 4.59 1hcpA8 SER 23 HB2 0.24 0.15 -0.04 -0.04 3.95 4.25 1hcpA8 SER 23 HB3 0.03 -0.08 0.04 -0.04 3.93 3.87 1hcpA8 CYS 24 H 0.11 -0.05 0.15 -0.55 8.50 8.17 1hcpA8 CYS 24 HA 0.18 0.06 0.66 -0.75 4.58 4.72 1hcpA8 CYS 24 HB2 0.11 0.07 0.14 -0.04 2.97 3.25 1hcpA8 CYS 24 HB3 0.11 0.10 0.02 -0.04 2.97 3.16 1hcpA8 GLU 25 H 0.12 0.19 0.16 -0.55 8.60 8.52 1hcpA8 GLU 25 HA 0.12 0.23 0.59 -0.75 4.29 4.47 1hcpA8 GLU 25 HB2 0.08 -0.12 0.23 -0.04 2.09 2.24 1hcpA8 GLU 25 HB3 0.08 0.10 0.05 -0.04 1.99 2.18 1hcpA8 GLU 25 HG2 0.09 0.11 0.05 -0.04 2.34 2.54 1hcpA8 GLU 25 HG3 0.13 0.07 0.00 -0.04 2.34 2.51 1hcpA8 GLY 26 H 0.07 0.17 0.11 -0.55 8.43 8.24 1hcpA8 GLY 26 HA2 0.09 0.12 0.34 -0.51 4.01 4.05 1hcpA8 GLY 26 HA3 0.06 0.11 0.30 -0.51 4.01 3.96 1hcpA8 CYS 27 H 0.05 0.00 -0.44 -0.55 8.50 7.57 1hcpA8 CYS 27 HA -0.00 0.12 0.39 -0.75 4.58 4.34 1hcpA8 CYS 27 HB2 0.02 -0.09 -0.02 -0.04 2.97 2.84 1hcpA8 CYS 27 HB3 -0.06 0.08 -0.04 -0.04 2.97 2.91 1hcpA8 LYS 28 H 0.12 0.17 -0.41 -0.55 8.42 7.74 1hcpA8 LYS 28 HA 0.21 0.00 0.43 -0.75 4.32 4.21 1hcpA8 LYS 28 HB2 0.25 -0.03 0.08 -0.04 1.87 2.13 1hcpA8 LYS 28 HB3 0.12 0.12 0.35 -0.04 1.79 2.35 1hcpA8 LYS 28 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.23 1hcpA8 LYS 28 HG3 0.13 -0.04 -0.16 -0.04 1.46 1.35 1hcpA8 LYS 28 HD2 -0.99 -0.00 -0.05 -0.04 1.69 0.61 1hcpA8 LYS 28 HD3 -0.29 -0.01 -0.04 -0.04 1.68 1.30 1hcpA8 LYS 28 HE2 -0.33 0.04 -0.05 -0.04 2.99 2.60 1hcpA8 LYS 28 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.75 1hcpA8 ALA 29 H 0.12 0.68 -0.03 -0.55 8.40 8.62 1hcpA8 ALA 29 HA 0.08 0.07 0.36 -0.75 4.34 4.10 1hcpA8 ALA 29 HB3 0.08 0.00 0.01 -0.04 1.41 1.46 1hcpA8 PHE 30 H 0.25 0.61 -0.16 -0.55 8.34 8.49 1hcpA8 PHE 30 HA 0.05 0.04 0.36 -0.75 4.62 4.31 1hcpA8 PHE 30 HB2 0.04 -0.02 0.09 -0.04 3.15 3.22 1hcpA8 PHE 30 HB3 0.06 -0.01 0.19 -0.04 3.06 3.25 1hcpA8 PHE 30 HD2 0.07 0.03 -0.21 -0.04 7.28 7.13 1hcpA8 PHE 30 HE2 0.06 -0.05 -0.04 -0.04 7.38 7.31 1hcpA8 PHE 30 HZ 0.26 0.08 0.19 -0.04 7.32 7.81 1hcpA8 PHE 31 H 0.41 0.58 -0.26 -0.55 8.34 8.51 1hcpA8 PHE 31 HA 0.03 -0.01 0.47 -0.75 4.62 4.36 1hcpA8 PHE 31 HB2 -0.05 0.03 0.15 -0.04 3.15 3.23 1hcpA8 PHE 31 HB3 -0.12 0.08 0.20 -0.04 3.06 3.19 1hcpA8 PHE 31 HD2 -0.55 0.04 -0.02 -0.04 7.28 6.71 1hcpA8 PHE 31 HE2 -0.46 0.02 -0.14 -0.04 7.38 6.76 1hcpA8 PHE 31 HZ 0.14 -0.09 -0.01 -0.04 7.32 7.32 1hcpA8 LYS 32 H 0.13 0.75 -0.05 -0.55 8.42 8.70 1hcpA8 LYS 32 HA -0.19 -0.01 0.44 -0.75 4.32 3.81 1hcpA8 LYS 32 HB2 0.07 0.09 0.10 -0.04 1.87 2.09 1hcpA8 LYS 32 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1hcpA8 LYS 32 HG2 0.10 -0.02 0.03 -0.04 1.46 1.54 1hcpA8 LYS 32 HG3 0.36 -0.08 0.02 -0.04 1.46 1.71 1hcpA8 LYS 32 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 1hcpA8 LYS 32 HD3 0.12 -0.01 -0.09 -0.04 1.68 1.66 1hcpA8 LYS 32 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1hcpA8 LYS 32 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1hcpA8 ARG 33 H -0.06 0.27 -0.68 -0.55 8.46 7.43 1hcpA8 ARG 33 HA -0.06 0.01 0.44 -0.75 4.34 3.98 1hcpA8 ARG 33 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 1hcpA8 ARG 33 HB3 -0.20 0.16 0.11 -0.04 1.80 1.83 1hcpA8 ARG 33 HG2 -0.10 0.00 0.00 -0.04 1.67 1.53 1hcpA8 ARG 33 HG3 -0.06 -0.02 0.13 -0.04 1.67 1.68 1hcpA8 ARG 33 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.05 1hcpA8 ARG 33 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 1hcpA8 SER 34 H -0.21 0.22 -0.49 -0.55 8.46 7.44 1hcpA8 SER 34 HA -0.06 0.11 0.80 -0.75 4.49 4.59 1hcpA8 SER 34 HB2 -0.12 -0.06 0.09 -0.04 3.95 3.82 1hcpA8 SER 34 HB3 0.11 -0.01 0.05 -0.04 3.93 4.04 1hcpA8 ILE 35 H -0.39 0.33 0.25 -0.55 8.25 7.89 1hcpA8 ILE 35 HA -0.30 -0.11 0.32 -0.75 4.18 3.34 1hcpA8 ILE 35 HB -0.14 0.16 -0.04 -0.04 1.89 1.83 1hcpA8 ILE 35 HG12 -0.39 0.12 -0.06 -0.04 1.49 1.12 1hcpA8 ILE 35 HG13 -0.24 -0.02 -0.02 -0.04 1.21 0.88 1hcpA8 ILE 35 HG23 -0.06 -0.06 0.14 -0.04 0.93 0.90 1hcpA8 ILE 35 HD13 -1.53 -0.10 -0.15 -0.04 0.88 -0.94 1hcpA8 GLN 36 H 0.07 -0.08 0.10 -0.55 8.47 8.01 1hcpA8 GLN 36 HA -0.06 -0.14 0.40 -0.75 4.36 3.81 1hcpA8 GLN 36 HB2 -0.00 0.38 -0.06 -0.04 2.15 2.43 1hcpA8 GLN 36 HB3 -0.01 -0.12 -0.02 -0.04 2.02 1.83 1hcpA8 GLN 36 HG2 -0.03 -0.15 -0.23 -0.04 2.40 1.94 1hcpA8 GLN 36 HG3 -0.03 0.09 -0.11 -0.04 2.39 2.30 1hcpA8 GLN 36 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.95 1hcpA8 GLN 36 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.60 1hcpA8 GLY 37 H -0.11 0.03 0.08 -0.55 8.43 7.88 1hcpA8 GLY 37 HA2 -0.03 0.08 0.31 -0.51 4.01 3.86 1hcpA8 GLY 37 HA3 -0.09 -0.05 0.34 -0.51 4.01 3.69 1hcpA8 HIS 38 H 0.06 -0.01 0.05 -0.55 8.41 7.97 1hcpA8 HIS 38 HA 0.01 -0.04 0.35 -0.75 4.63 4.20 1hcpA8 HIS 38 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.30 1hcpA8 HIS 38 HB3 -0.01 0.02 0.12 -0.04 3.20 3.29 1hcpA8 HIS 38 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1hcpA8 HIS 38 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.61 1hcpA8 ASN 39 H 0.12 0.13 0.26 -0.55 8.53 8.49 1hcpA8 ASN 39 HA 0.22 -0.03 0.41 -0.75 4.76 4.62 1hcpA8 ASN 39 HB2 0.32 -0.09 0.02 -0.04 2.88 3.09 1hcpA8 ASN 39 HB3 0.12 0.27 -0.06 -0.04 2.79 3.07 1hcpA8 ASN 39 HD21 0.17 -0.25 0.25 -0.04 7.03 7.15 1hcpA8 ASN 39 HD22 -0.15 -0.18 -0.02 -0.04 7.74 7.35 1hcpA8 ASP 40 H 0.16 0.15 0.12 -0.55 8.40 8.28 1hcpA8 ASP 40 HA 0.10 0.01 0.56 -0.75 4.63 4.55 1hcpA8 ASP 40 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 1hcpA8 ASP 40 HB3 0.04 0.00 0.13 -0.04 2.70 2.83 1hcpA8 TYR 41 H 0.16 0.26 0.32 -0.55 8.29 8.48 1hcpA8 TYR 41 HA 0.04 0.04 0.66 -0.75 4.56 4.54 1hcpA8 TYR 41 HB2 0.06 0.14 -0.05 -0.04 3.06 3.16 1hcpA8 TYR 41 HB3 0.07 -0.14 -0.12 -0.04 2.98 2.75 1hcpA8 TYR 41 HD2 0.08 -0.14 -0.81 -0.04 7.15 6.24 1hcpA8 TYR 41 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.73 1hcpA8 MET 42 H 0.07 0.16 0.19 -0.55 8.47 8.34 1hcpA8 MET 42 HA 0.08 0.12 0.49 -0.75 4.52 4.46 1hcpA8 MET 42 HB2 0.04 0.02 -0.50 -0.04 2.15 1.67 1hcpA8 MET 42 HB3 0.02 -0.01 -0.12 -0.04 2.03 1.88 1hcpA8 MET 42 HG2 0.03 -0.13 0.09 -0.04 2.63 2.58 1hcpA8 MET 42 HG3 0.04 0.15 0.20 -0.04 2.56 2.91 1hcpA8 MET 42 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1hcpA8 CYS 43 H 0.04 0.21 0.08 -0.55 8.50 8.29 1hcpA8 CYS 43 HA 0.03 0.13 0.84 -0.75 4.58 4.83 1hcpA8 CYS 43 HB2 0.04 -0.04 0.02 -0.04 2.97 2.95 1hcpA8 CYS 43 HB3 0.02 -0.02 0.24 -0.04 2.97 3.17 1hcpA8 PRO 44 HA 0.01 0.03 0.41 -0.51 4.44 4.38 1hcpA8 PRO 44 HB2 0.01 0.06 0.19 -0.04 2.28 2.49 1hcpA8 PRO 44 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1hcpA8 PRO 44 HG2 0.01 0.05 0.11 -0.04 2.03 2.15 1hcpA8 PRO 44 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1hcpA8 PRO 44 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 1hcpA8 PRO 44 HD3 0.02 0.20 -0.25 -0.04 3.65 3.59 1hcpA8 ALA 45 H 0.01 0.05 0.48 -0.55 8.40 8.39 1hcpA8 ALA 45 HA 0.00 0.08 0.39 -0.75 4.34 4.07 1hcpA8 ALA 45 HB3 0.01 0.04 -0.22 -0.04 1.41 1.20 1hcpA8 THR 46 H 0.01 0.10 0.30 -0.55 8.28 8.15 1hcpA8 THR 46 HA 0.01 -0.02 0.44 -0.75 4.39 4.07 1hcpA8 THR 46 HB 0.01 0.14 -0.40 -0.04 4.32 4.02 1hcpA8 THR 46 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 1hcpA8 ASN 47 H 0.01 0.11 -0.05 -0.55 8.53 8.05 1hcpA8 ASN 47 HA 0.00 0.06 0.38 -0.75 4.76 4.46 1hcpA8 ASN 47 HB2 0.00 0.29 -0.35 -0.04 2.88 2.78 1hcpA8 ASN 47 HB3 0.00 -0.06 -0.09 -0.04 2.79 2.60 1hcpA8 ASN 47 HD21 0.00 0.13 0.12 -0.04 7.03 7.24 1hcpA8 ASN 47 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1hcpA8 GLN 48 H 0.01 0.06 0.09 -0.55 8.47 8.08 1hcpA8 GLN 48 HA 0.01 0.02 0.32 -0.75 4.36 3.96 1hcpA8 GLN 48 HB2 0.00 -0.03 -0.36 -0.04 2.15 1.72 1hcpA8 GLN 48 HB3 0.00 0.19 0.18 -0.04 2.02 2.36 1hcpA8 GLN 48 HG2 0.00 0.09 0.06 -0.04 2.40 2.51 1hcpA8 GLN 48 HG3 0.01 -0.05 0.17 -0.04 2.39 2.47 1hcpA8 GLN 48 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 1hcpA8 GLN 48 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1hcpA8 CYS 49 H 0.01 0.23 0.16 -0.55 8.50 8.34 1hcpA8 CYS 49 HA 0.01 0.09 0.71 -0.75 4.58 4.64 1hcpA8 CYS 49 HB2 0.02 -0.01 -0.08 -0.04 2.97 2.86 1hcpA8 CYS 49 HB3 0.02 0.01 -0.13 -0.04 2.97 2.82 1hcpA8 THR 50 H 0.00 0.20 0.08 -0.55 8.28 8.01 1hcpA8 THR 50 HA -0.01 0.12 0.56 -0.75 4.39 4.31 1hcpA8 THR 50 HB -0.01 -0.02 -0.08 -0.04 4.32 4.17 1hcpA8 THR 50 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.17 1hcpA8 ILE 51 H -0.03 0.25 0.10 -0.55 8.25 8.03 1hcpA8 ILE 51 HA -0.03 0.08 0.87 -0.75 4.18 4.34 1hcpA8 ILE 51 HB -0.06 -0.11 -0.16 -0.04 1.89 1.52 1hcpA8 ILE 51 HG12 -0.07 -0.23 -0.14 -0.04 1.49 1.01 1hcpA8 ILE 51 HG13 -0.07 -0.07 0.13 -0.04 1.21 1.15 1hcpA8 ILE 51 HG23 -0.07 0.02 -0.21 -0.04 0.93 0.64 1hcpA8 ILE 51 HD13 -0.17 0.03 0.00 -0.04 0.88 0.70 1hcpA8 ASP 52 H -0.04 -0.00 -0.16 -0.55 8.40 7.65 1hcpA8 ASP 52 HA -0.03 0.22 0.54 -0.75 4.63 4.61 1hcpA8 ASP 52 HB2 -0.02 0.18 -0.16 -0.04 2.71 2.66 1hcpA8 ASP 52 HB3 -0.02 -0.17 0.04 -0.04 2.70 2.51 1hcpA8 LYS 53 H -0.02 0.22 0.07 -0.55 8.42 8.14 1hcpA8 LYS 53 HA -0.02 -0.08 0.49 -0.75 4.32 3.96 1hcpA8 LYS 53 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1hcpA8 LYS 53 HB3 -0.01 0.23 -0.21 -0.04 1.79 1.75 1hcpA8 LYS 53 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1hcpA8 LYS 53 HG3 -0.01 0.03 -0.06 -0.04 1.46 1.38 1hcpA8 LYS 53 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1hcpA8 LYS 53 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 1hcpA8 LYS 53 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1hcpA8 LYS 53 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1hcpA8 ASN 54 H -0.01 0.09 -0.01 -0.55 8.53 8.05 1hcpA8 ASN 54 HA -0.00 0.20 0.51 -0.75 4.76 4.72 1hcpA8 ASN 54 HB2 -0.01 -0.34 0.02 -0.04 2.88 2.51 1hcpA8 ASN 54 HB3 -0.00 0.11 0.13 -0.04 2.79 2.98 1hcpA8 ASN 54 HD21 -0.01 -0.28 -0.14 -0.04 7.03 6.55 1hcpA8 ASN 54 HD22 -0.01 0.06 0.03 -0.04 7.74 7.79 1hcpA8 ARG 55 H 0.00 0.05 0.04 -0.55 8.46 8.00 1hcpA8 ARG 55 HA 0.01 0.30 0.85 -0.75 4.34 4.75 1hcpA8 ARG 55 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1hcpA8 ARG 55 HB3 0.02 0.09 0.13 -0.04 1.80 1.99 1hcpA8 ARG 55 HG2 0.01 0.09 0.00 -0.04 1.67 1.73 1hcpA8 ARG 55 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.53 1hcpA8 ARG 55 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1hcpA8 ARG 55 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 1hcpA8 ARG 56 H 0.03 0.22 -0.02 -0.55 8.46 8.14 1hcpA8 ARG 56 HA 0.06 0.19 0.55 -0.75 4.34 4.38 1hcpA8 ARG 56 HB2 0.09 -0.02 0.01 -0.04 1.90 1.94 1hcpA8 ARG 56 HB3 0.24 0.04 0.12 -0.04 1.80 2.15 1hcpA8 ARG 56 HG2 0.10 0.05 -0.02 -0.04 1.67 1.77 1hcpA8 ARG 56 HG3 0.05 -0.05 -0.01 -0.04 1.67 1.63 1hcpA8 ARG 56 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1hcpA8 ARG 56 HD3 0.14 0.02 0.02 -0.04 3.22 3.36 1hcpA8 LYS 57 H -0.01 0.35 -1.55 -0.55 8.42 6.66 1hcpA8 LYS 57 HA -0.04 -0.15 0.17 -0.75 4.32 3.55 1hcpA8 LYS 57 HB2 -0.18 0.23 -0.17 -0.04 1.87 1.70 1hcpA8 LYS 57 HB3 -0.11 -0.01 -0.00 -0.04 1.79 1.62 1hcpA8 LYS 57 HG2 -0.08 -0.07 -0.12 -0.04 1.46 1.15 1hcpA8 LYS 57 HG3 -0.04 0.08 -0.03 -0.04 1.46 1.43 1hcpA8 LYS 57 HD2 -0.01 0.15 -0.07 -0.04 1.69 1.72 1hcpA8 LYS 57 HD3 -0.03 -0.05 -0.43 -0.04 1.68 1.12 1hcpA8 LYS 57 HE2 0.00 -0.13 -0.09 -0.04 2.99 2.72 1hcpA8 LYS 57 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1hcpA8 SER 58 H -0.02 -0.09 -0.15 -0.55 8.46 7.65 1hcpA8 SER 58 HA -0.01 0.08 0.27 -0.75 4.49 4.07 1hcpA8 SER 58 HB2 -0.04 -0.31 -0.38 -0.04 3.95 3.18 1hcpA8 SER 58 HB3 -0.02 0.15 0.23 -0.04 3.93 4.24 1hcpA8 CYS 59 H -0.03 0.20 0.36 -0.55 8.50 8.48 1hcpA8 CYS 59 HA 0.03 0.19 0.94 -0.75 4.58 4.98 1hcpA8 CYS 59 HB2 0.02 0.13 0.05 -0.04 2.97 3.13 1hcpA8 CYS 59 HB3 0.01 0.07 0.10 -0.04 2.97 3.12 1hcpA8 GLN 60 H 0.08 0.28 0.23 -0.55 8.47 8.52 1hcpA8 GLN 60 HA 0.29 0.19 0.61 -0.75 4.36 4.70 1hcpA8 GLN 60 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 1hcpA8 GLN 60 HB3 0.27 0.10 0.12 -0.04 2.02 2.47 1hcpA8 GLN 60 HG2 0.24 0.06 0.00 -0.04 2.40 2.66 1hcpA8 GLN 60 HG3 0.06 -0.03 0.14 -0.04 2.39 2.52 1hcpA8 GLN 60 HE21 -0.01 -0.03 0.05 -0.04 6.97 6.93 1hcpA8 GLN 60 HE22 -0.07 0.05 0.03 -0.04 7.69 7.66 1hcpA8 ALA 61 H 0.15 0.18 -0.10 -0.55 8.40 8.09 1hcpA8 ALA 61 HA 0.34 0.20 0.45 -0.75 4.34 4.58 1hcpA8 ALA 61 HB3 0.15 0.04 -0.25 -0.04 1.41 1.30 1hcpA8 CYS 62 H 0.08 0.11 -0.75 -0.55 8.50 7.39 1hcpA8 CYS 62 HA 0.02 0.22 0.61 -0.75 4.58 4.67 1hcpA8 CYS 62 HB2 -0.02 0.08 -0.03 -0.04 2.97 2.96 1hcpA8 CYS 62 HB3 -0.02 0.04 -0.30 -0.04 2.97 2.64 1hcpA8 ARG 63 H -0.05 0.41 0.02 -0.55 8.46 8.28 1hcpA8 ARG 63 HA -0.17 0.04 0.34 -0.75 4.34 3.80 1hcpA8 ARG 63 HB2 -0.42 0.26 0.22 -0.04 1.90 1.93 1hcpA8 ARG 63 HB3 -0.89 0.05 0.06 -0.04 1.80 0.97 1hcpA8 ARG 63 HG2 -0.45 -0.06 -0.05 -0.04 1.67 1.07 1hcpA8 ARG 63 HG3 -0.32 -0.06 -0.00 -0.04 1.67 1.25 1hcpA8 ARG 63 HD2 -0.85 0.26 -0.01 -0.04 3.22 2.57 1hcpA8 ARG 63 HD3 -1.52 0.01 -0.07 -0.04 3.22 1.59 1hcpA8 LEU 64 H 0.18 0.43 -0.23 -0.55 8.37 8.20 1hcpA8 LEU 64 HA 0.08 0.05 0.40 -0.75 4.35 4.12 1hcpA8 LEU 64 HB2 0.35 0.13 0.11 -0.04 1.64 2.18 1hcpA8 LEU 64 HB3 0.04 -0.09 0.04 -0.04 1.64 1.59 1hcpA8 LEU 64 HG -0.49 -0.06 -0.34 -0.04 1.64 0.70 1hcpA8 LEU 64 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.60 1hcpA8 LEU 64 HD23 -1.04 0.04 -0.11 -0.04 0.89 -0.27 1hcpA8 ARG 65 H 0.03 0.21 -0.47 -0.55 8.46 7.68 1hcpA8 ARG 65 HA 0.16 0.03 0.32 -0.75 4.34 4.09 1hcpA8 ARG 65 HB2 0.07 0.09 0.14 -0.04 1.90 2.16 1hcpA8 ARG 65 HB3 0.04 0.03 0.11 -0.04 1.80 1.93 1hcpA8 ARG 65 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.62 1hcpA8 ARG 65 HG3 0.05 -0.02 -0.09 -0.04 1.67 1.57 1hcpA8 ARG 65 HD2 0.12 -0.02 0.02 -0.04 3.22 3.30 1hcpA8 ARG 65 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 1hcpA8 LYS 66 H -0.05 0.50 -0.71 -0.55 8.42 7.61 1hcpA8 LYS 66 HA -0.04 0.08 0.50 -0.75 4.32 4.10 1hcpA8 LYS 66 HB2 -0.10 0.04 0.21 -0.04 1.87 1.98 1hcpA8 LYS 66 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.63 1hcpA8 LYS 66 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1hcpA8 LYS 66 HG3 -0.05 -0.15 -0.18 -0.04 1.46 1.03 1hcpA8 LYS 66 HD2 -0.04 0.10 0.04 -0.04 1.69 1.74 1hcpA8 LYS 66 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1hcpA8 LYS 66 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1hcpA8 LYS 66 HE3 -0.03 -0.09 -0.02 -0.04 2.99 2.82 1hcpA8 CYS 67 H -0.19 0.70 -0.05 -0.55 8.50 8.42 1hcpA8 CYS 67 HA -0.42 -0.08 0.27 -0.75 4.58 3.59 1hcpA8 CYS 67 HB2 -0.43 0.18 0.25 -0.04 2.97 2.93 1hcpA8 CYS 67 HB3 -1.67 -0.12 0.02 -0.04 2.97 1.16 1hcpA8 TYR 68 H -0.17 0.62 -0.44 -0.55 8.29 7.75 1hcpA8 TYR 68 HA -0.05 -0.07 0.59 -0.75 4.56 4.28 1hcpA8 TYR 68 HB2 -0.00 0.15 0.04 -0.04 3.06 3.21 1hcpA8 TYR 68 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 1hcpA8 TYR 68 HD2 0.11 -0.05 -0.12 -0.04 7.15 7.05 1hcpA8 TYR 68 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.66 1hcpA8 GLU 69 H 0.01 0.35 -0.34 -0.55 8.60 8.09 1hcpA8 GLU 69 HA 0.03 0.03 0.51 -0.75 4.29 4.11 1hcpA8 GLU 69 HB2 0.01 0.15 0.23 -0.04 2.09 2.45 1hcpA8 GLU 69 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 1hcpA8 GLU 69 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1hcpA8 GLU 69 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1hcpA8 VAL 70 H -0.08 0.56 -0.27 -0.55 8.24 7.91 1hcpA8 VAL 70 HA -0.04 0.05 0.31 -0.75 4.13 3.70 1hcpA8 VAL 70 HB -0.22 0.19 -0.00 -0.04 2.12 2.05 1hcpA8 VAL 70 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 1hcpA8 VAL 70 HG23 -0.12 0.03 -0.23 -0.04 0.95 0.58 1hcpA8 GLY 71 H -0.02 0.16 -1.10 -0.55 8.43 6.92 1hcpA8 GLY 71 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 1hcpA8 GLY 71 HA3 -0.00 0.09 0.47 -0.51 4.01 4.06 1hcpA8 MET 72 H -0.04 0.13 -0.06 -0.55 8.47 7.96 1hcpA8 MET 72 HA 0.01 0.10 0.33 -0.75 4.52 4.21 1hcpA8 MET 72 HB2 -0.37 0.01 0.14 -0.04 2.15 1.88 1hcpA8 MET 72 HB3 -0.30 -0.02 -0.09 -0.04 2.03 1.59 1hcpA8 MET 72 HG2 -0.26 0.03 -0.27 -0.04 2.63 2.09 1hcpA8 MET 72 HG3 -0.74 0.06 0.04 -0.04 2.56 1.89 1hcpA8 MET 72 HE3 -0.97 -0.02 -0.07 -0.04 2.10 1.00 1hcpA8 MET 73 H 0.26 0.04 0.00 -0.55 8.47 8.22 1hcpA8 MET 73 HA 0.36 -0.10 0.41 -0.75 4.52 4.44 1hcpA8 MET 73 HB2 0.12 0.37 0.30 -0.04 2.15 2.90 1hcpA8 MET 73 HB3 0.12 -0.12 0.06 -0.04 2.03 2.05 1hcpA8 MET 73 HG2 0.07 0.03 -0.08 -0.04 2.63 2.60 1hcpA8 MET 73 HG3 0.14 -0.07 -0.05 -0.04 2.56 2.54 1hcpA8 MET 73 HE3 0.03 0.01 -0.06 -0.04 2.10 2.05 1hcpA8 LYS 74 H 0.27 0.08 0.10 -0.55 8.42 8.32 1hcpA8 LYS 74 HA 0.47 0.01 0.27 -0.75 4.32 4.32 1hcpA8 LYS 74 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1hcpA8 LYS 74 HB3 0.06 -0.05 0.04 -0.04 1.79 1.79 1hcpA8 LYS 74 HG2 0.03 0.04 -0.28 -0.04 1.46 1.21 1hcpA8 LYS 74 HG3 0.06 -0.00 0.04 -0.04 1.46 1.52 1hcpA8 LYS 74 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.66 1hcpA8 LYS 74 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1hcpA8 LYS 74 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1hcpA8 LYS 74 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1hcpA8 GLY 75 H 0.12 -0.16 -0.85 -0.55 8.43 6.99 1hcpA8 GLY 75 HA2 0.03 0.20 0.19 -0.51 4.01 3.93 1hcpA8 GLY 75 HA3 0.02 0.08 0.32 -0.51 4.01 3.92