============================================================================= 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 -5.121 -13.472 -12.090 -99.200 -91.000 TYR 13 0.840 -4.399 -16.213 -7.530 -99.200 -91.000 TYR 17 0.840 -14.788 -4.816 -11.071 -99.200 -91.000 HIS 18 0.900 -12.886 -6.284 -3.759 -99.200 -91.000 TYR 19 0.840 -11.067 -0.096 -3.591 -99.200 -91.000 TRP 22 1.040 -12.086 -8.339 -12.215 -99.200 -91.000 TRP6 22 1.020 -13.856 -9.330 -11.097 -99.200 -91.000 PHE 30 1.000 -1.207 2.242 0.748 -99.200 -91.000 PHE 31 1.000 -7.259 3.666 -4.058 -99.200 -91.000 HIS 38 0.900 0.932 16.290 -3.239 -99.200 -91.000 TYR 41 0.840 0.249 7.714 0.905 -99.200 -91.000 TYR 68 0.840 -4.815 7.779 -6.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA5 MET 1 HA -0.01 0.00 0.22 -0.75 4.52 3.98 1hcpA5 MET 1 HB2 -0.01 -0.13 0.09 -0.04 2.15 2.06 1hcpA5 MET 1 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.96 1hcpA5 MET 1 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.63 1hcpA5 MET 1 HG3 -0.01 0.00 0.02 -0.04 2.56 2.54 1hcpA5 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1hcpA5 LYS 2 H -0.02 -0.15 0.18 -0.55 8.42 7.88 1hcpA5 LYS 2 HA 0.00 0.12 0.45 -0.75 4.32 4.14 1hcpA5 LYS 2 HB2 0.01 0.11 -0.32 -0.04 1.87 1.62 1hcpA5 LYS 2 HB3 0.01 -0.06 -0.12 -0.04 1.79 1.58 1hcpA5 LYS 2 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 1hcpA5 LYS 2 HG3 0.03 0.03 0.13 -0.04 1.46 1.61 1hcpA5 LYS 2 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 1hcpA5 LYS 2 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1hcpA5 LYS 2 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1hcpA5 LYS 2 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1hcpA5 GLU 3 H -0.03 -0.19 0.19 -0.55 8.60 8.02 1hcpA5 GLU 3 HA -0.04 0.00 0.39 -0.75 4.29 3.88 1hcpA5 GLU 3 HB2 -0.11 0.00 0.01 -0.04 2.09 1.96 1hcpA5 GLU 3 HB3 -0.05 -0.01 0.15 -0.04 1.99 2.04 1hcpA5 GLU 3 HG2 -0.06 -0.05 0.11 -0.04 2.34 2.30 1hcpA5 GLU 3 HG3 -0.11 0.02 -0.07 -0.04 2.34 2.14 1hcpA5 THR 4 H -0.12 0.13 0.17 -0.55 8.28 7.92 1hcpA5 THR 4 HA -0.29 0.01 0.58 -0.75 4.39 3.94 1hcpA5 THR 4 HB 0.15 -0.04 0.03 -0.04 4.32 4.41 1hcpA5 THR 4 HG23 0.05 0.03 -0.02 -0.04 1.22 1.24 1hcpA5 ARG 5 H -0.65 0.12 0.12 -0.55 8.46 7.50 1hcpA5 ARG 5 HA -0.82 0.20 0.79 -0.75 4.34 3.76 1hcpA5 ARG 5 HB2 -0.71 -0.00 -0.01 -0.04 1.90 1.14 1hcpA5 ARG 5 HB3 -0.61 0.03 0.13 -0.04 1.80 1.30 1hcpA5 ARG 5 HG2 -1.12 -0.01 0.05 -0.04 1.67 0.55 1hcpA5 ARG 5 HG3 -2.66 0.01 -0.02 -0.04 1.67 -1.04 1hcpA5 ARG 5 HD2 -0.49 0.05 -0.07 -0.04 3.22 2.67 1hcpA5 ARG 5 HD3 -0.51 -0.01 -0.50 -0.04 3.22 2.15 1hcpA5 TYR 6 H -0.13 0.24 0.12 -0.55 8.29 7.96 1hcpA5 TYR 6 HA 0.01 -0.20 0.49 -0.75 4.56 4.11 1hcpA5 TYR 6 HB2 -0.09 0.15 -0.22 -0.04 3.06 2.86 1hcpA5 TYR 6 HB3 -0.20 -0.26 -0.24 -0.04 2.98 2.24 1hcpA5 TYR 6 HD2 -0.35 -0.07 -0.11 -0.04 7.15 6.58 1hcpA5 TYR 6 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 1hcpA5 CYS 7 H 0.13 0.43 0.05 -0.55 8.50 8.57 1hcpA5 CYS 7 HA 0.10 0.01 0.52 -0.75 4.58 4.46 1hcpA5 CYS 7 HB2 0.06 -0.01 0.17 -0.04 2.97 3.16 1hcpA5 CYS 7 HB3 0.03 0.01 0.03 -0.04 2.97 2.99 1hcpA5 ALA 8 H 0.05 0.12 0.20 -0.55 8.40 8.23 1hcpA5 ALA 8 HA 0.07 0.12 0.32 -0.75 4.34 4.10 1hcpA5 ALA 8 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1hcpA5 VAL 9 H -0.03 -0.33 -0.64 -0.55 8.24 6.69 1hcpA5 VAL 9 HA -0.03 0.21 0.62 -0.75 4.13 4.19 1hcpA5 VAL 9 HB -0.07 -0.12 -0.22 -0.04 2.12 1.66 1hcpA5 VAL 9 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1hcpA5 VAL 9 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.70 1hcpA5 CYS 10 H -0.07 -0.11 -0.04 -0.55 8.50 7.73 1hcpA5 CYS 10 HA -0.07 0.26 0.51 -0.75 4.58 4.52 1hcpA5 CYS 10 HB2 -0.12 -0.00 0.06 -0.04 2.97 2.86 1hcpA5 CYS 10 HB3 -0.13 0.05 -0.10 -0.04 2.97 2.74 1hcpA5 ASN 11 H -0.02 0.09 -0.37 -0.55 8.53 7.68 1hcpA5 ASN 11 HA -0.02 0.52 0.48 -0.75 4.76 4.99 1hcpA5 ASN 11 HB2 -0.00 0.26 0.18 -0.04 2.88 3.27 1hcpA5 ASN 11 HB3 0.02 -0.26 -0.01 -0.04 2.79 2.50 1hcpA5 ASN 11 HD21 0.09 0.11 0.00 -0.04 7.03 7.19 1hcpA5 ASN 11 HD22 0.07 -0.28 0.12 -0.04 7.74 7.61 1hcpA5 ASP 12 H 0.05 0.09 0.12 -0.55 8.40 8.11 1hcpA5 ASP 12 HA -0.06 0.18 0.41 -0.75 4.63 4.40 1hcpA5 ASP 12 HB2 -0.03 0.23 -0.33 -0.04 2.71 2.54 1hcpA5 ASP 12 HB3 0.09 0.02 -0.01 -0.04 2.70 2.76 1hcpA5 TYR 13 H -0.30 0.19 0.11 -0.55 8.29 7.74 1hcpA5 TYR 13 HA 0.21 0.21 0.44 -0.75 4.56 4.66 1hcpA5 TYR 13 HB2 0.09 -0.07 0.12 -0.04 3.06 3.17 1hcpA5 TYR 13 HB3 0.09 0.13 0.02 -0.04 2.98 3.17 1hcpA5 TYR 13 HD2 0.12 0.02 0.05 -0.04 7.15 7.29 1hcpA5 TYR 13 HE2 0.12 0.03 0.00 -0.04 6.85 6.96 1hcpA5 ALA 14 H 0.16 0.10 0.06 -0.55 8.40 8.17 1hcpA5 ALA 14 HA 0.21 -0.14 0.30 -0.75 4.34 3.96 1hcpA5 ALA 14 HB3 0.26 0.00 -0.52 -0.04 1.41 1.12 1hcpA5 SER 15 H 0.29 0.13 0.02 -0.55 8.46 8.36 1hcpA5 SER 15 HA 0.19 0.07 0.34 -0.75 4.49 4.34 1hcpA5 SER 15 HB2 0.14 0.06 0.05 -0.04 3.95 4.16 1hcpA5 SER 15 HB3 0.10 0.02 -0.02 -0.04 3.93 3.98 1hcpA5 GLY 16 H 0.41 0.18 -0.47 -0.55 8.43 8.01 1hcpA5 GLY 16 HA2 0.55 0.03 0.15 -0.51 4.01 4.23 1hcpA5 GLY 16 HA3 0.37 0.16 0.58 -0.51 4.01 4.61 1hcpA5 TYR 17 H 0.02 0.20 0.07 -0.55 8.29 8.04 1hcpA5 TYR 17 HA -0.65 0.10 0.66 -0.75 4.56 3.92 1hcpA5 TYR 17 HB2 -0.70 0.03 0.11 -0.04 3.06 2.46 1hcpA5 TYR 17 HB3 -0.37 0.05 0.09 -0.04 2.98 2.71 1hcpA5 TYR 17 HD2 -1.29 0.01 -0.22 -0.04 7.15 5.60 1hcpA5 TYR 17 HE2 -0.84 -0.00 -0.11 -0.04 6.85 5.86 1hcpA5 HIS 18 H -0.53 0.22 0.29 -0.55 8.41 7.84 1hcpA5 HIS 18 HA -0.15 0.21 0.74 -0.75 4.63 4.68 1hcpA5 HIS 18 HB2 0.07 -0.01 0.03 -0.04 3.26 3.31 1hcpA5 HIS 18 HB3 -0.05 0.05 0.07 -0.04 3.20 3.22 1hcpA5 HIS 18 HD2 0.06 0.10 -0.46 -0.04 6.97 6.62 1hcpA5 HIS 18 HE1 0.16 0.02 0.11 -0.04 7.75 7.99 1hcpA5 TYR 19 H -0.37 -0.13 0.22 -0.55 8.29 7.46 1hcpA5 TYR 19 HA -0.05 0.34 0.55 -0.75 4.56 4.65 1hcpA5 TYR 19 HB2 -0.16 -0.07 -0.04 -0.04 3.06 2.75 1hcpA5 TYR 19 HB3 -0.10 -0.07 0.14 -0.04 2.98 2.91 1hcpA5 TYR 19 HD2 0.20 -0.16 -0.27 -0.04 7.15 6.88 1hcpA5 TYR 19 HE2 0.22 -0.07 -0.05 -0.04 6.85 6.90 1hcpA5 GLY 20 H -0.50 0.01 0.09 -0.55 8.43 7.48 1hcpA5 GLY 20 HA2 -0.33 0.03 0.31 -0.51 4.01 3.51 1hcpA5 GLY 20 HA3 -0.19 0.22 0.60 -0.51 4.01 4.14 1hcpA5 VAL 21 H -0.86 -0.15 -0.26 -0.55 8.24 6.42 1hcpA5 VAL 21 HA -0.44 0.19 0.61 -0.75 4.13 3.74 1hcpA5 VAL 21 HB -0.10 -0.03 -0.21 -0.04 2.12 1.74 1hcpA5 VAL 21 HG13 -0.08 0.09 -0.25 -0.04 0.97 0.69 1hcpA5 VAL 21 HG23 -0.16 0.02 -0.27 -0.04 0.95 0.51 1hcpA5 TRP 22 H 0.05 0.24 0.04 -0.55 7.97 7.75 1hcpA5 TRP 22 HA 0.06 0.13 0.37 -0.75 4.62 4.43 1hcpA5 TRP 22 HB2 0.03 0.09 0.20 -0.04 3.23 3.50 1hcpA5 TRP 22 HB3 0.02 0.00 -0.06 -0.04 3.23 3.15 1hcpA5 TRP 22 HD1 0.08 0.05 0.07 -0.04 7.22 7.38 1hcpA5 TRP 22 HE1 -0.05 0.06 -0.02 -0.04 10.20 10.15 1hcpA5 TRP 22 HE3 0.07 0.04 -0.23 -0.04 7.59 7.42 1hcpA5 TRP 22 HZ2 -0.25 0.04 -0.04 -0.04 7.44 7.14 1hcpA5 TRP 22 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.06 1hcpA5 TRP 22 HH2 -0.12 0.04 -0.02 -0.04 7.19 7.05 1hcpA5 SER 23 H -0.10 0.49 0.51 -0.55 8.46 8.82 1hcpA5 SER 23 HA 0.06 -0.13 0.76 -0.75 4.49 4.43 1hcpA5 SER 23 HB2 0.09 0.04 -0.08 -0.04 3.95 3.96 1hcpA5 SER 23 HB3 -0.08 -0.03 -0.01 -0.04 3.93 3.77 1hcpA5 CYS 24 H 0.06 0.01 0.15 -0.55 8.50 8.16 1hcpA5 CYS 24 HA 0.14 0.18 0.36 -0.75 4.58 4.51 1hcpA5 CYS 24 HB2 0.06 -0.31 0.16 -0.04 2.97 2.83 1hcpA5 CYS 24 HB3 0.04 0.10 0.16 -0.04 2.97 3.23 1hcpA5 GLU 25 H 0.09 -0.06 0.29 -0.55 8.60 8.37 1hcpA5 GLU 25 HA 0.03 0.29 0.87 -0.75 4.29 4.73 1hcpA5 GLU 25 HB2 0.09 0.01 0.06 -0.04 2.09 2.21 1hcpA5 GLU 25 HB3 0.06 0.01 0.08 -0.04 1.99 2.11 1hcpA5 GLU 25 HG2 -0.02 0.06 0.11 -0.04 2.34 2.44 1hcpA5 GLU 25 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 1hcpA5 GLY 26 H 0.06 -0.17 0.28 -0.55 8.43 8.05 1hcpA5 GLY 26 HA2 0.06 0.26 0.82 -0.51 4.01 4.64 1hcpA5 GLY 26 HA3 0.05 0.22 0.45 -0.51 4.01 4.22 1hcpA5 CYS 27 H 0.03 0.13 0.18 -0.55 8.50 8.29 1hcpA5 CYS 27 HA 0.08 0.16 0.40 -0.75 4.58 4.47 1hcpA5 CYS 27 HB2 -0.05 -0.03 -0.12 -0.04 2.97 2.73 1hcpA5 CYS 27 HB3 -0.09 0.08 0.03 -0.04 2.97 2.95 1hcpA5 LYS 28 H 0.05 -0.10 -0.82 -0.55 8.42 7.00 1hcpA5 LYS 28 HA -0.14 0.04 0.23 -0.75 4.32 3.69 1hcpA5 LYS 28 HB2 0.23 0.06 -0.19 -0.04 1.87 1.92 1hcpA5 LYS 28 HB3 0.11 -0.20 -0.61 -0.04 1.79 1.05 1hcpA5 LYS 28 HG2 0.11 0.10 -0.27 -0.04 1.46 1.36 1hcpA5 LYS 28 HG3 0.32 0.00 -0.41 -0.04 1.46 1.33 1hcpA5 LYS 28 HD2 0.19 -0.00 -0.07 -0.04 1.69 1.76 1hcpA5 LYS 28 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.60 1hcpA5 LYS 28 HE2 0.12 0.02 -0.06 -0.04 2.99 3.02 1hcpA5 LYS 28 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.81 1hcpA5 ALA 29 H 0.10 0.28 -0.50 -0.55 8.40 7.73 1hcpA5 ALA 29 HA 0.10 0.08 0.36 -0.75 4.34 4.12 1hcpA5 ALA 29 HB3 0.08 0.02 0.10 -0.04 1.41 1.56 1hcpA5 PHE 30 H 0.21 0.29 -0.15 -0.55 8.34 8.13 1hcpA5 PHE 30 HA 0.04 0.06 0.36 -0.75 4.62 4.33 1hcpA5 PHE 30 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 1hcpA5 PHE 30 HB3 0.01 0.08 0.20 -0.04 3.06 3.32 1hcpA5 PHE 30 HD2 0.04 0.03 -0.17 -0.04 7.28 7.14 1hcpA5 PHE 30 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 1hcpA5 PHE 30 HZ -0.20 0.17 0.06 -0.04 7.32 7.31 1hcpA5 PHE 31 H 0.34 0.69 -0.16 -0.55 8.34 8.66 1hcpA5 PHE 31 HA -0.04 0.00 0.43 -0.75 4.62 4.26 1hcpA5 PHE 31 HB2 -0.10 -0.04 0.05 -0.04 3.15 3.02 1hcpA5 PHE 31 HB3 -0.25 0.15 0.11 -0.04 3.06 3.03 1hcpA5 PHE 31 HD2 -0.42 0.02 -0.03 -0.04 7.28 6.81 1hcpA5 PHE 31 HE2 -0.38 -0.01 -0.16 -0.04 7.38 6.79 1hcpA5 PHE 31 HZ 0.26 0.01 -0.16 -0.04 7.32 7.40 1hcpA5 LYS 32 H 0.10 0.58 -0.18 -0.55 8.42 8.38 1hcpA5 LYS 32 HA -0.15 -0.01 0.48 -0.75 4.32 3.89 1hcpA5 LYS 32 HB2 0.21 0.16 0.15 -0.04 1.87 2.36 1hcpA5 LYS 32 HB3 0.06 -0.00 0.03 -0.04 1.79 1.83 1hcpA5 LYS 32 HG2 0.26 -0.06 0.07 -0.04 1.46 1.68 1hcpA5 LYS 32 HG3 0.17 0.01 0.05 -0.04 1.46 1.66 1hcpA5 LYS 32 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1hcpA5 LYS 32 HD3 -0.02 -0.00 0.13 -0.04 1.68 1.75 1hcpA5 LYS 32 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1hcpA5 LYS 32 HE3 0.01 -0.08 0.04 -0.04 2.99 2.92 1hcpA5 ARG 33 H -0.14 0.20 -1.03 -0.55 8.46 6.94 1hcpA5 ARG 33 HA -0.09 0.04 0.55 -0.75 4.34 4.09 1hcpA5 ARG 33 HB2 -0.13 0.07 0.15 -0.04 1.90 1.95 1hcpA5 ARG 33 HB3 -0.35 0.05 0.10 -0.04 1.80 1.56 1hcpA5 ARG 33 HG2 -0.11 -0.00 0.10 -0.04 1.67 1.62 1hcpA5 ARG 33 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.58 1hcpA5 ARG 33 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.09 1hcpA5 ARG 33 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1hcpA5 SER 34 H -0.24 0.21 -0.12 -0.55 8.46 7.76 1hcpA5 SER 34 HA -0.08 0.12 0.69 -0.75 4.49 4.46 1hcpA5 SER 34 HB2 0.11 -0.01 -0.01 -0.04 3.95 4.00 1hcpA5 SER 34 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1hcpA5 ILE 35 H -0.34 0.38 0.26 -0.55 8.25 8.00 1hcpA5 ILE 35 HA -0.34 -0.05 0.33 -0.75 4.18 3.38 1hcpA5 ILE 35 HB -0.10 0.07 -0.00 -0.04 1.89 1.81 1hcpA5 ILE 35 HG12 -0.38 0.10 0.07 -0.04 1.49 1.24 1hcpA5 ILE 35 HG13 -0.22 -0.02 0.00 -0.04 1.21 0.93 1hcpA5 ILE 35 HG23 -0.01 -0.06 0.10 -0.04 0.93 0.92 1hcpA5 ILE 35 HD13 -1.50 -0.08 -0.13 -0.04 0.88 -0.87 1hcpA5 GLN 36 H 0.05 -0.03 0.13 -0.55 8.47 8.08 1hcpA5 GLN 36 HA 0.05 -0.10 0.43 -0.75 4.36 3.99 1hcpA5 GLN 36 HB2 0.07 0.29 -0.04 -0.04 2.15 2.44 1hcpA5 GLN 36 HB3 0.05 0.01 -0.00 -0.04 2.02 2.04 1hcpA5 GLN 36 HG2 0.01 -0.08 0.06 -0.04 2.40 2.35 1hcpA5 GLN 36 HG3 0.00 0.03 -0.09 -0.04 2.39 2.29 1hcpA5 GLN 36 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 1hcpA5 GLN 36 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1hcpA5 GLY 37 H 0.03 0.07 0.10 -0.55 8.43 8.08 1hcpA5 GLY 37 HA2 0.07 0.07 0.47 -0.51 4.01 4.11 1hcpA5 GLY 37 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 1hcpA5 HIS 38 H 0.21 0.10 0.13 -0.55 8.41 8.30 1hcpA5 HIS 38 HA 0.11 0.01 0.32 -0.75 4.63 4.32 1hcpA5 HIS 38 HB2 0.04 -0.06 -0.09 -0.04 3.26 3.12 1hcpA5 HIS 38 HB3 0.04 0.17 -0.04 -0.04 3.20 3.33 1hcpA5 HIS 38 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1hcpA5 HIS 38 HE1 0.05 -0.04 -0.07 -0.04 7.75 7.64 1hcpA5 ASN 39 H 0.32 0.03 -0.24 -0.55 8.53 8.09 1hcpA5 ASN 39 HA 0.07 0.09 0.44 -0.75 4.76 4.60 1hcpA5 ASN 39 HB2 0.19 0.27 -0.01 -0.04 2.88 3.29 1hcpA5 ASN 39 HB3 0.46 -0.10 -0.03 -0.04 2.79 3.07 1hcpA5 ASN 39 HD21 -0.07 -0.07 0.07 -0.04 7.03 6.93 1hcpA5 ASN 39 HD22 0.03 0.13 0.03 -0.04 7.74 7.89 1hcpA5 ASP 40 H -0.05 0.13 0.11 -0.55 8.40 8.03 1hcpA5 ASP 40 HA -0.01 -0.01 0.36 -0.75 4.63 4.21 1hcpA5 ASP 40 HB2 -0.15 0.00 -0.00 -0.04 2.71 2.52 1hcpA5 ASP 40 HB3 -0.10 0.01 0.13 -0.04 2.70 2.70 1hcpA5 TYR 41 H 0.09 0.10 0.06 -0.55 8.29 7.98 1hcpA5 TYR 41 HA 0.06 0.07 0.49 -0.75 4.56 4.42 1hcpA5 TYR 41 HB2 0.10 0.24 -0.14 -0.04 3.06 3.22 1hcpA5 TYR 41 HB3 0.09 -0.29 0.14 -0.04 2.98 2.89 1hcpA5 TYR 41 HD2 0.12 -0.10 -0.37 -0.04 7.15 6.75 1hcpA5 TYR 41 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 1hcpA5 MET 42 H 0.27 0.27 0.11 -0.55 8.47 8.57 1hcpA5 MET 42 HA 0.10 0.16 0.40 -0.75 4.52 4.42 1hcpA5 MET 42 HB2 0.12 0.08 -0.44 -0.04 2.15 1.88 1hcpA5 MET 42 HB3 0.09 -0.10 0.03 -0.04 2.03 2.01 1hcpA5 MET 42 HG2 0.05 -0.01 0.08 -0.04 2.63 2.71 1hcpA5 MET 42 HG3 0.05 -0.05 0.19 -0.04 2.56 2.70 1hcpA5 MET 42 HE3 0.03 -0.01 0.04 -0.04 2.10 2.12 1hcpA5 CYS 43 H 0.06 0.13 0.10 -0.55 8.50 8.24 1hcpA5 CYS 43 HA 0.03 0.09 0.35 -0.75 4.58 4.29 1hcpA5 CYS 43 HB2 0.04 -0.05 -0.27 -0.04 2.97 2.64 1hcpA5 CYS 43 HB3 0.02 -0.10 0.21 -0.04 2.97 3.06 1hcpA5 PRO 44 HA -0.00 0.19 0.40 -0.51 4.44 4.52 1hcpA5 PRO 44 HB2 0.01 0.05 0.17 -0.04 2.28 2.46 1hcpA5 PRO 44 HB3 0.02 0.06 0.05 -0.04 2.02 2.12 1hcpA5 PRO 44 HG2 0.02 0.05 -0.00 -0.04 2.03 2.06 1hcpA5 PRO 44 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 1hcpA5 PRO 44 HD2 0.02 0.09 0.05 -0.04 3.68 3.80 1hcpA5 PRO 44 HD3 0.04 -0.02 -0.13 -0.04 3.65 3.50 1hcpA5 ALA 45 H 0.01 0.22 -0.73 -0.55 8.40 7.35 1hcpA5 ALA 45 HA -0.01 0.20 0.64 -0.75 4.34 4.42 1hcpA5 ALA 45 HB3 0.00 -0.02 -0.20 -0.04 1.41 1.15 1hcpA5 THR 46 H 0.00 -0.09 0.06 -0.55 8.28 7.71 1hcpA5 THR 46 HA 0.00 -0.05 0.40 -0.75 4.39 3.99 1hcpA5 THR 46 HB -0.00 0.13 -0.47 -0.04 4.32 3.94 1hcpA5 THR 46 HG23 0.00 -0.00 0.08 -0.04 1.22 1.26 1hcpA5 ASN 47 H -0.00 -0.05 -0.07 -0.55 8.53 7.86 1hcpA5 ASN 47 HA -0.00 0.13 0.40 -0.75 4.76 4.54 1hcpA5 ASN 47 HB2 -0.00 0.32 -0.31 -0.04 2.88 2.84 1hcpA5 ASN 47 HB3 -0.00 -0.10 -0.07 -0.04 2.79 2.57 1hcpA5 ASN 47 HD21 -0.00 -0.06 0.17 -0.04 7.03 7.09 1hcpA5 ASN 47 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 1hcpA5 GLN 48 H -0.01 0.18 0.15 -0.55 8.47 8.25 1hcpA5 GLN 48 HA -0.01 0.17 0.47 -0.75 4.36 4.24 1hcpA5 GLN 48 HB2 -0.00 -0.14 0.19 -0.04 2.15 2.15 1hcpA5 GLN 48 HB3 -0.00 0.24 -0.07 -0.04 2.02 2.15 1hcpA5 GLN 48 HG2 -0.00 -0.03 -0.18 -0.04 2.40 2.14 1hcpA5 GLN 48 HG3 0.00 0.01 -0.08 -0.04 2.39 2.28 1hcpA5 GLN 48 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1hcpA5 GLN 48 HE22 0.01 0.02 -0.13 -0.04 7.69 7.54 1hcpA5 CYS 49 H -0.01 0.10 0.14 -0.55 8.50 8.19 1hcpA5 CYS 49 HA -0.01 0.02 0.39 -0.75 4.58 4.22 1hcpA5 CYS 49 HB2 -0.02 0.19 0.07 -0.04 2.97 3.17 1hcpA5 CYS 49 HB3 -0.02 -0.09 0.22 -0.04 2.97 3.04 1hcpA5 THR 50 H -0.03 0.10 0.24 -0.55 8.28 8.04 1hcpA5 THR 50 HA -0.03 0.27 0.74 -0.75 4.39 4.61 1hcpA5 THR 50 HB -0.03 -0.07 -0.03 -0.04 4.32 4.15 1hcpA5 THR 50 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1hcpA5 ILE 51 H -0.04 0.32 0.10 -0.55 8.25 8.08 1hcpA5 ILE 51 HA -0.07 -0.06 0.78 -0.75 4.18 4.08 1hcpA5 ILE 51 HB -0.07 0.06 -0.10 -0.04 1.89 1.74 1hcpA5 ILE 51 HG12 -0.08 0.12 -0.28 -0.04 1.49 1.21 1hcpA5 ILE 51 HG13 -0.11 0.06 -0.39 -0.04 1.21 0.73 1hcpA5 ILE 51 HG23 -0.10 0.04 -0.22 -0.04 0.93 0.61 1hcpA5 ILE 51 HD13 -0.16 -0.05 -0.09 -0.04 0.88 0.54 1hcpA5 ASP 52 H -0.06 -0.17 0.15 -0.55 8.40 7.78 1hcpA5 ASP 52 HA -0.05 0.19 0.42 -0.75 4.63 4.44 1hcpA5 ASP 52 HB2 -0.04 0.12 -0.29 -0.04 2.71 2.46 1hcpA5 ASP 52 HB3 -0.04 -0.11 -0.14 -0.04 2.70 2.38 1hcpA5 LYS 53 H -0.05 -0.20 0.13 -0.55 8.42 7.76 1hcpA5 LYS 53 HA -0.02 0.08 0.34 -0.75 4.32 3.97 1hcpA5 LYS 53 HB2 -0.05 -0.03 -0.00 -0.04 1.87 1.75 1hcpA5 LYS 53 HB3 -0.03 -0.22 0.09 -0.04 1.79 1.58 1hcpA5 LYS 53 HG2 -0.02 0.10 0.06 -0.04 1.46 1.56 1hcpA5 LYS 53 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1hcpA5 LYS 53 HD2 -0.03 -0.05 -0.22 -0.04 1.69 1.34 1hcpA5 LYS 53 HD3 -0.02 -0.10 -0.01 -0.04 1.68 1.51 1hcpA5 LYS 53 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.97 1hcpA5 LYS 53 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1hcpA5 ASN 54 H -0.01 0.05 0.20 -0.55 8.53 8.22 1hcpA5 ASN 54 HA 0.00 0.24 0.90 -0.75 4.76 5.14 1hcpA5 ASN 54 HB2 0.02 -0.00 0.05 -0.04 2.88 2.90 1hcpA5 ASN 54 HB3 0.03 -0.03 0.14 -0.04 2.79 2.90 1hcpA5 ASN 54 HD21 0.03 0.08 -0.09 -0.04 7.03 7.02 1hcpA5 ASN 54 HD22 0.06 -0.05 -0.04 -0.04 7.74 7.67 1hcpA5 ARG 55 H -0.01 -0.09 -0.00 -0.55 8.46 7.80 1hcpA5 ARG 55 HA 0.02 0.23 0.77 -0.75 4.34 4.61 1hcpA5 ARG 55 HB2 0.00 -0.16 0.25 -0.04 1.90 1.95 1hcpA5 ARG 55 HB3 0.02 0.13 0.13 -0.04 1.80 2.04 1hcpA5 ARG 55 HG2 0.02 0.11 -0.02 -0.04 1.67 1.74 1hcpA5 ARG 55 HG3 0.01 -0.08 -0.04 -0.04 1.67 1.52 1hcpA5 ARG 55 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 1hcpA5 ARG 55 HD3 0.01 -0.04 0.05 -0.04 3.22 3.20 1hcpA5 ARG 56 H -0.00 -0.04 0.17 -0.55 8.46 8.03 1hcpA5 ARG 56 HA -0.10 0.07 0.33 -0.75 4.34 3.88 1hcpA5 ARG 56 HB2 0.13 0.03 0.17 -0.04 1.90 2.19 1hcpA5 ARG 56 HB3 0.09 0.22 -0.09 -0.04 1.80 1.97 1hcpA5 ARG 56 HG2 0.05 -0.15 -0.23 -0.04 1.67 1.30 1hcpA5 ARG 56 HG3 0.07 0.05 -0.16 -0.04 1.67 1.59 1hcpA5 ARG 56 HD2 0.08 0.04 -0.08 -0.04 3.22 3.21 1hcpA5 ARG 56 HD3 0.16 0.04 -0.07 -0.04 3.22 3.31 1hcpA5 LYS 57 H -0.01 -0.11 0.17 -0.55 8.42 7.90 1hcpA5 LYS 57 HA 0.01 0.25 0.66 -0.75 4.32 4.49 1hcpA5 LYS 57 HB2 0.01 -0.06 0.15 -0.04 1.87 1.92 1hcpA5 LYS 57 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 1hcpA5 LYS 57 HG2 0.01 0.04 0.22 -0.04 1.46 1.68 1hcpA5 LYS 57 HG3 0.01 0.05 0.10 -0.04 1.46 1.58 1hcpA5 LYS 57 HD2 0.00 -0.02 0.07 -0.04 1.69 1.71 1hcpA5 LYS 57 HD3 0.01 0.05 0.06 -0.04 1.68 1.75 1hcpA5 LYS 57 HE2 0.00 -0.08 0.06 -0.04 2.99 2.93 1hcpA5 LYS 57 HE3 0.01 0.05 0.04 -0.04 2.99 3.04 1hcpA5 SER 58 H -0.06 -0.02 -0.77 -0.55 8.46 7.06 1hcpA5 SER 58 HA -0.03 0.23 0.73 -0.75 4.49 4.66 1hcpA5 SER 58 HB2 -0.07 -0.09 0.01 -0.04 3.95 3.75 1hcpA5 SER 58 HB3 -0.12 0.04 -0.11 -0.04 3.93 3.69 1hcpA5 CYS 59 H -0.05 0.22 0.11 -0.55 8.50 8.24 1hcpA5 CYS 59 HA 0.01 0.17 0.54 -0.75 4.58 4.55 1hcpA5 CYS 59 HB2 -0.01 0.10 0.16 -0.04 2.97 3.17 1hcpA5 CYS 59 HB3 -0.03 0.06 0.24 -0.04 2.97 3.19 1hcpA5 GLN 60 H 0.04 0.58 0.30 -0.55 8.47 8.84 1hcpA5 GLN 60 HA -0.16 0.02 0.26 -0.75 4.36 3.73 1hcpA5 GLN 60 HB2 0.27 -0.03 0.08 -0.04 2.15 2.43 1hcpA5 GLN 60 HB3 0.63 0.08 0.02 -0.04 2.02 2.71 1hcpA5 GLN 60 HG2 0.21 -0.02 0.10 -0.04 2.40 2.65 1hcpA5 GLN 60 HG3 0.12 0.13 0.17 -0.04 2.39 2.77 1hcpA5 GLN 60 HE21 0.50 -0.04 0.04 -0.04 6.97 7.43 1hcpA5 GLN 60 HE22 0.19 0.03 0.02 -0.04 7.69 7.89 1hcpA5 ALA 61 H 0.11 0.03 -0.61 -0.55 8.40 7.37 1hcpA5 ALA 61 HA -0.09 0.18 0.49 -0.75 4.34 4.17 1hcpA5 ALA 61 HB3 0.14 0.07 -0.13 -0.04 1.41 1.44 1hcpA5 CYS 62 H -0.03 0.38 -0.04 -0.55 8.50 8.26 1hcpA5 CYS 62 HA -0.04 0.15 0.60 -0.75 4.58 4.54 1hcpA5 CYS 62 HB2 -0.05 -0.01 0.09 -0.04 2.97 2.96 1hcpA5 CYS 62 HB3 -0.05 0.05 -0.07 -0.04 2.97 2.86 1hcpA5 ARG 63 H -0.15 0.43 -0.34 -0.55 8.46 7.85 1hcpA5 ARG 63 HA -0.22 0.04 0.27 -0.75 4.34 3.68 1hcpA5 ARG 63 HB2 -0.41 -0.08 -0.19 -0.04 1.90 1.18 1hcpA5 ARG 63 HB3 -0.67 0.20 0.09 -0.04 1.80 1.38 1hcpA5 ARG 63 HG2 -0.82 0.04 -0.26 -0.04 1.67 0.58 1hcpA5 ARG 63 HG3 -0.42 -0.04 -0.09 -0.04 1.67 1.09 1hcpA5 ARG 63 HD2 -1.86 0.07 -0.05 -0.04 3.22 1.34 1hcpA5 ARG 63 HD3 -0.79 0.01 -0.05 -0.04 3.22 2.35 1hcpA5 LEU 64 H -0.17 0.54 -0.10 -0.55 8.37 8.09 1hcpA5 LEU 64 HA 0.03 0.01 0.33 -0.75 4.35 3.96 1hcpA5 LEU 64 HB2 -0.44 0.07 0.08 -0.04 1.64 1.32 1hcpA5 LEU 64 HB3 -0.37 0.04 0.09 -0.04 1.64 1.37 1hcpA5 LEU 64 HG -0.49 -0.08 -0.31 -0.04 1.64 0.72 1hcpA5 LEU 64 HD13 -0.20 -0.00 -0.01 -0.04 0.93 0.68 1hcpA5 LEU 64 HD23 0.07 0.09 -0.05 -0.04 0.89 0.96 1hcpA5 ARG 65 H -0.10 0.34 -0.33 -0.55 8.46 7.82 1hcpA5 ARG 65 HA 0.17 0.02 0.36 -0.75 4.34 4.14 1hcpA5 ARG 65 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 1hcpA5 ARG 65 HB3 -0.01 0.08 0.08 -0.04 1.80 1.90 1hcpA5 ARG 65 HG2 0.10 -0.03 0.07 -0.04 1.67 1.77 1hcpA5 ARG 65 HG3 0.04 0.01 0.04 -0.04 1.67 1.71 1hcpA5 ARG 65 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 1hcpA5 ARG 65 HD3 0.01 0.01 -0.37 -0.04 3.22 2.84 1hcpA5 LYS 66 H -0.09 0.53 -0.47 -0.55 8.42 7.83 1hcpA5 LYS 66 HA -0.05 0.05 0.46 -0.75 4.32 4.03 1hcpA5 LYS 66 HB2 -0.12 0.12 0.19 -0.04 1.87 2.02 1hcpA5 LYS 66 HB3 -0.11 -0.12 -0.13 -0.04 1.79 1.38 1hcpA5 LYS 66 HG2 -0.07 -0.07 -0.10 -0.04 1.46 1.18 1hcpA5 LYS 66 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.35 1hcpA5 LYS 66 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.49 1hcpA5 LYS 66 HD3 -0.06 -0.09 -0.15 -0.04 1.68 1.34 1hcpA5 LYS 66 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.81 1hcpA5 LYS 66 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1hcpA5 CYS 67 H -0.18 0.65 -0.14 -0.55 8.50 8.28 1hcpA5 CYS 67 HA -0.32 -0.08 0.36 -0.75 4.58 3.79 1hcpA5 CYS 67 HB2 -0.25 0.18 0.18 -0.04 2.97 3.04 1hcpA5 CYS 67 HB3 -1.23 -0.05 -0.05 -0.04 2.97 1.60 1hcpA5 TYR 68 H -0.08 0.49 -0.39 -0.55 8.29 7.75 1hcpA5 TYR 68 HA -0.05 0.03 0.70 -0.75 4.56 4.49 1hcpA5 TYR 68 HB2 0.02 0.13 0.10 -0.04 3.06 3.27 1hcpA5 TYR 68 HB3 0.04 -0.01 0.00 -0.04 2.98 2.96 1hcpA5 TYR 68 HD2 0.16 -0.01 -0.11 -0.04 7.15 7.14 1hcpA5 TYR 68 HE2 0.21 -0.05 -0.12 -0.04 6.85 6.85 1hcpA5 GLU 69 H 0.04 0.43 -0.17 -0.55 8.60 8.35 1hcpA5 GLU 69 HA 0.03 0.03 0.37 -0.75 4.29 3.97 1hcpA5 GLU 69 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 1hcpA5 GLU 69 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1hcpA5 GLU 69 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1hcpA5 GLU 69 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 1hcpA5 VAL 70 H -0.05 0.14 -0.82 -0.55 8.24 6.96 1hcpA5 VAL 70 HA -0.04 0.04 0.30 -0.75 4.13 3.68 1hcpA5 VAL 70 HB -0.16 0.24 0.04 -0.04 2.12 2.19 1hcpA5 VAL 70 HG13 -0.10 -0.04 -0.31 -0.04 0.97 0.48 1hcpA5 VAL 70 HG23 -0.13 0.02 -0.09 -0.04 0.95 0.71 1hcpA5 GLY 71 H -0.03 0.03 -0.19 -0.55 8.43 7.69 1hcpA5 GLY 71 HA2 0.02 0.09 0.26 -0.51 4.01 3.86 1hcpA5 GLY 71 HA3 0.00 0.15 0.80 -0.51 4.01 4.45 1hcpA5 MET 72 H -0.02 0.03 0.16 -0.55 8.47 8.10 1hcpA5 MET 72 HA -0.00 0.31 0.79 -0.75 4.52 4.87 1hcpA5 MET 72 HB2 0.07 -0.14 0.10 -0.04 2.15 2.14 1hcpA5 MET 72 HB3 -0.08 -0.03 0.02 -0.04 2.03 1.89 1hcpA5 MET 72 HG2 -0.30 -0.12 0.03 -0.04 2.63 2.20 1hcpA5 MET 72 HG3 -0.21 0.02 0.18 -0.04 2.56 2.51 1hcpA5 MET 72 HE3 -0.76 -0.03 -0.05 -0.04 2.10 1.21 1hcpA5 MET 73 H 0.25 0.29 0.09 -0.55 8.47 8.55 1hcpA5 MET 73 HA 0.35 -0.01 0.46 -0.75 4.52 4.57 1hcpA5 MET 73 HB2 0.10 -0.03 -0.02 -0.04 2.15 2.16 1hcpA5 MET 73 HB3 0.11 0.19 0.07 -0.04 2.03 2.36 1hcpA5 MET 73 HG2 0.06 0.07 -0.48 -0.04 2.63 2.23 1hcpA5 MET 73 HG3 0.07 -0.05 -0.03 -0.04 2.56 2.50 1hcpA5 MET 73 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1hcpA5 LYS 74 H 0.31 0.14 0.09 -0.55 8.42 8.40 1hcpA5 LYS 74 HA 0.34 0.03 0.36 -0.75 4.32 4.29 1hcpA5 LYS 74 HB2 0.02 0.06 -0.04 -0.04 1.87 1.87 1hcpA5 LYS 74 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1hcpA5 LYS 74 HG2 0.10 -0.06 0.11 -0.04 1.46 1.57 1hcpA5 LYS 74 HG3 0.06 0.00 -0.03 -0.04 1.46 1.45 1hcpA5 LYS 74 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 1hcpA5 LYS 74 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1hcpA5 LYS 74 HE2 0.02 0.08 -0.01 -0.04 2.99 3.04 1hcpA5 LYS 74 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1hcpA5 GLY 75 H 0.07 0.04 -0.68 -0.55 8.43 7.31 1hcpA5 GLY 75 HA2 -0.04 0.12 0.16 -0.51 4.01 3.75 1hcpA5 GLY 75 HA3 -0.02 0.08 0.21 -0.51 4.01 3.77