============================================================================= 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 -4.689 -12.881 -12.960 -99.200 -91.000 TYR 13 0.840 -4.523 -16.192 -8.999 -99.200 -91.000 TYR 17 0.840 -14.718 -5.303 -10.150 -99.200 -91.000 HIS 18 0.900 -12.338 -7.024 -3.261 -99.200 -91.000 TYR 19 0.840 -11.641 0.548 -3.171 -99.200 -91.000 TRP 22 1.040 -11.526 -8.229 -11.946 -99.200 -91.000 TRP6 22 1.020 -13.138 -9.688 -11.128 -99.200 -91.000 PHE 30 1.000 -1.189 1.855 0.407 -99.200 -91.000 PHE 31 1.000 -7.072 3.964 -4.293 -99.200 -91.000 HIS 38 0.900 -4.441 17.858 -4.219 -99.200 -91.000 TYR 41 0.840 -0.223 8.007 0.588 -99.200 -91.000 TYR 68 0.840 -4.446 8.016 -6.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA12 MET 1 HA -0.00 -0.04 0.16 -0.75 4.52 3.87 1hcpA12 MET 1 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.02 1hcpA12 MET 1 HB3 0.00 -0.01 0.03 -0.04 2.03 2.02 1hcpA12 MET 1 HG2 0.01 -0.07 0.04 -0.04 2.63 2.56 1hcpA12 MET 1 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.51 1hcpA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 1hcpA12 LYS 2 H 0.01 0.17 0.07 -0.55 8.42 8.12 1hcpA12 LYS 2 HA 0.01 -0.01 0.63 -0.75 4.32 4.19 1hcpA12 LYS 2 HB2 0.03 -0.07 0.10 -0.04 1.87 1.90 1hcpA12 LYS 2 HB3 0.09 0.06 0.09 -0.04 1.79 1.99 1hcpA12 LYS 2 HG2 0.09 -0.02 0.01 -0.04 1.46 1.50 1hcpA12 LYS 2 HG3 0.07 0.07 0.03 -0.04 1.46 1.59 1hcpA12 LYS 2 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1hcpA12 LYS 2 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1hcpA12 LYS 2 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1hcpA12 LYS 2 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1hcpA12 GLU 3 H 0.01 0.03 0.17 -0.55 8.60 8.26 1hcpA12 GLU 3 HA -0.07 0.01 0.33 -0.75 4.29 3.81 1hcpA12 GLU 3 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1hcpA12 GLU 3 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 1hcpA12 GLU 3 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1hcpA12 GLU 3 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 1hcpA12 THR 4 H -0.17 0.02 0.11 -0.55 8.28 7.68 1hcpA12 THR 4 HA -0.38 -0.11 0.44 -0.75 4.39 3.59 1hcpA12 THR 4 HB 0.10 0.19 -0.03 -0.04 4.32 4.54 1hcpA12 THR 4 HG23 0.01 0.04 -0.01 -0.04 1.22 1.21 1hcpA12 ARG 5 H -0.86 -0.00 0.13 -0.55 8.46 7.17 1hcpA12 ARG 5 HA -0.87 0.29 0.72 -0.75 4.34 3.73 1hcpA12 ARG 5 HB2 -1.48 -0.10 0.03 -0.04 1.90 0.32 1hcpA12 ARG 5 HB3 -0.49 -0.01 0.16 -0.04 1.80 1.42 1hcpA12 ARG 5 HG2 -1.03 -0.10 0.00 -0.04 1.67 0.50 1hcpA12 ARG 5 HG3 -1.10 -0.01 0.01 -0.04 1.67 0.53 1hcpA12 ARG 5 HD2 -0.20 0.02 -0.08 -0.04 3.22 2.91 1hcpA12 ARG 5 HD3 -0.26 0.03 -0.03 -0.04 3.22 2.91 1hcpA12 TYR 6 H -0.18 0.26 0.14 -0.55 8.29 7.95 1hcpA12 TYR 6 HA -0.04 -0.07 0.36 -0.75 4.56 4.06 1hcpA12 TYR 6 HB2 -0.14 0.15 -0.19 -0.04 3.06 2.84 1hcpA12 TYR 6 HB3 -0.27 -0.31 -0.11 -0.04 2.98 2.25 1hcpA12 TYR 6 HD2 -0.49 -0.11 -0.10 -0.04 7.15 6.41 1hcpA12 TYR 6 HE2 -0.12 -0.05 -0.06 -0.04 6.85 6.58 1hcpA12 CYS 7 H 0.12 0.31 0.10 -0.55 8.50 8.48 1hcpA12 CYS 7 HA 0.08 0.04 0.63 -0.75 4.58 4.57 1hcpA12 CYS 7 HB2 0.06 -0.00 0.21 -0.04 2.97 3.19 1hcpA12 CYS 7 HB3 0.02 0.20 -0.30 -0.04 2.97 2.85 1hcpA12 ALA 8 H 0.03 0.06 0.17 -0.55 8.40 8.12 1hcpA12 ALA 8 HA 0.03 0.19 0.38 -0.75 4.34 4.19 1hcpA12 ALA 8 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1hcpA12 VAL 9 H -0.04 -0.30 -0.76 -0.55 8.24 6.60 1hcpA12 VAL 9 HA -0.07 0.33 0.80 -0.75 4.13 4.43 1hcpA12 VAL 9 HB -0.12 -0.27 0.03 -0.04 2.12 1.73 1hcpA12 VAL 9 HG13 -0.14 0.03 -0.16 -0.04 0.97 0.66 1hcpA12 VAL 9 HG23 -0.16 0.04 -0.31 -0.04 0.95 0.49 1hcpA12 CYS 10 H -0.06 -0.20 0.03 -0.55 8.50 7.72 1hcpA12 CYS 10 HA -0.06 0.30 0.82 -0.75 4.58 4.89 1hcpA12 CYS 10 HB2 -0.07 0.12 0.05 -0.04 2.97 3.03 1hcpA12 CYS 10 HB3 -0.11 -0.06 -0.15 -0.04 2.97 2.62 1hcpA12 ASN 11 H -0.02 -0.17 0.10 -0.55 8.53 7.90 1hcpA12 ASN 11 HA -0.01 0.20 0.49 -0.75 4.76 4.69 1hcpA12 ASN 11 HB2 0.01 0.02 0.13 -0.04 2.88 3.01 1hcpA12 ASN 11 HB3 0.04 -0.15 0.24 -0.04 2.79 2.87 1hcpA12 ASN 11 HD21 0.10 0.12 -0.06 -0.04 7.03 7.16 1hcpA12 ASN 11 HD22 0.08 -0.11 -0.00 -0.04 7.74 7.66 1hcpA12 ASP 12 H 0.06 0.07 0.04 -0.55 8.40 8.02 1hcpA12 ASP 12 HA -0.02 0.20 0.41 -0.75 4.63 4.47 1hcpA12 ASP 12 HB2 -0.08 0.27 -0.31 -0.04 2.71 2.54 1hcpA12 ASP 12 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1hcpA12 TYR 13 H -0.30 0.22 0.10 -0.55 8.29 7.77 1hcpA12 TYR 13 HA 0.16 0.17 0.44 -0.75 4.56 4.58 1hcpA12 TYR 13 HB2 0.09 -0.05 0.14 -0.04 3.06 3.20 1hcpA12 TYR 13 HB3 0.09 0.11 0.05 -0.04 2.98 3.18 1hcpA12 TYR 13 HD2 0.10 -0.01 0.05 -0.04 7.15 7.26 1hcpA12 TYR 13 HE2 0.10 0.03 0.00 -0.04 6.85 6.94 1hcpA12 ALA 14 H 0.22 0.09 0.13 -0.55 8.40 8.30 1hcpA12 ALA 14 HA 0.22 -0.09 0.38 -0.75 4.34 4.09 1hcpA12 ALA 14 HB3 0.30 0.09 -0.39 -0.04 1.41 1.37 1hcpA12 SER 15 H 0.27 -0.06 0.16 -0.55 8.46 8.29 1hcpA12 SER 15 HA 0.18 0.10 0.34 -0.75 4.49 4.36 1hcpA12 SER 15 HB2 0.10 -0.01 0.15 -0.04 3.95 4.14 1hcpA12 SER 15 HB3 0.17 -0.13 0.12 -0.04 3.93 4.05 1hcpA12 GLY 16 H 0.27 -0.17 -0.61 -0.55 8.43 7.37 1hcpA12 GLY 16 HA2 0.45 -0.02 0.21 -0.51 4.01 4.13 1hcpA12 GLY 16 HA3 0.23 0.22 0.78 -0.51 4.01 4.72 1hcpA12 TYR 17 H -0.09 -0.04 0.00 -0.55 8.29 7.60 1hcpA12 TYR 17 HA -0.66 -0.06 0.35 -0.75 4.56 3.44 1hcpA12 TYR 17 HB2 -0.76 -0.02 -0.43 -0.04 3.06 1.80 1hcpA12 TYR 17 HB3 -0.40 0.14 -0.10 -0.04 2.98 2.58 1hcpA12 TYR 17 HD2 -1.42 0.00 -0.23 -0.04 7.15 5.47 1hcpA12 TYR 17 HE2 -0.77 0.03 -0.15 -0.04 6.85 5.92 1hcpA12 HIS 18 H -0.49 -0.22 0.19 -0.55 8.41 7.33 1hcpA12 HIS 18 HA 0.04 0.26 0.70 -0.75 4.63 4.87 1hcpA12 HIS 18 HB2 0.13 -0.07 -0.09 -0.04 3.26 3.19 1hcpA12 HIS 18 HB3 0.11 0.06 0.03 -0.04 3.20 3.35 1hcpA12 HIS 18 HD2 0.06 0.23 -0.19 -0.04 6.97 7.03 1hcpA12 HIS 18 HE1 0.08 -0.18 0.02 -0.04 7.75 7.62 1hcpA12 TYR 19 H -0.13 -0.36 0.19 -0.55 8.29 7.44 1hcpA12 TYR 19 HA -0.05 0.35 0.88 -0.75 4.56 4.99 1hcpA12 TYR 19 HB2 -0.15 -0.19 0.20 -0.04 3.06 2.88 1hcpA12 TYR 19 HB3 -0.10 0.16 0.06 -0.04 2.98 3.06 1hcpA12 TYR 19 HD2 0.12 -0.10 -0.43 -0.04 7.15 6.70 1hcpA12 TYR 19 HE2 0.22 -0.04 -0.10 -0.04 6.85 6.88 1hcpA12 GLY 20 H -0.19 -0.13 0.24 -0.55 8.43 7.81 1hcpA12 GLY 20 HA2 -0.19 0.14 0.57 -0.51 4.01 4.02 1hcpA12 GLY 20 HA3 -0.09 0.21 0.35 -0.51 4.01 3.96 1hcpA12 VAL 21 H -0.70 -0.19 0.30 -0.55 8.24 7.10 1hcpA12 VAL 21 HA -0.28 0.25 0.63 -0.75 4.13 3.97 1hcpA12 VAL 21 HB -0.03 -0.01 -0.04 -0.04 2.12 1.99 1hcpA12 VAL 21 HG13 -0.02 0.09 -0.06 -0.04 0.97 0.94 1hcpA12 VAL 21 HG23 -0.16 -0.07 -0.08 -0.04 0.95 0.60 1hcpA12 TRP 22 H 0.16 0.31 0.08 -0.55 7.97 7.98 1hcpA12 TRP 22 HA -0.01 -0.05 0.54 -0.75 4.62 4.35 1hcpA12 TRP 22 HB2 -0.01 0.15 0.15 -0.04 3.23 3.48 1hcpA12 TRP 22 HB3 0.01 -0.03 -0.03 -0.04 3.23 3.14 1hcpA12 TRP 22 HD1 0.07 0.07 0.10 -0.04 7.22 7.42 1hcpA12 TRP 22 HE1 0.03 0.11 -0.01 -0.04 10.20 10.29 1hcpA12 TRP 22 HE3 0.06 -0.10 -0.03 -0.04 7.59 7.48 1hcpA12 TRP 22 HZ2 -0.20 0.06 -0.04 -0.04 7.44 7.21 1hcpA12 TRP 22 HZ3 0.01 0.06 -0.07 -0.04 7.13 7.09 1hcpA12 TRP 22 HH2 -0.11 0.06 -0.06 -0.04 7.19 7.04 1hcpA12 SER 23 H -0.16 0.51 0.34 -0.55 8.46 8.61 1hcpA12 SER 23 HA 0.03 -0.05 0.84 -0.75 4.49 4.56 1hcpA12 SER 23 HB2 -0.09 0.04 -0.13 -0.04 3.95 3.73 1hcpA12 SER 23 HB3 -0.13 0.00 0.00 -0.04 3.93 3.77 1hcpA12 CYS 24 H 0.04 0.05 0.21 -0.55 8.50 8.25 1hcpA12 CYS 24 HA 0.16 0.03 0.57 -0.75 4.58 4.58 1hcpA12 CYS 24 HB2 0.06 0.12 0.16 -0.04 2.97 3.27 1hcpA12 CYS 24 HB3 0.06 0.04 0.20 -0.04 2.97 3.24 1hcpA12 GLU 25 H -0.01 0.17 0.24 -0.55 8.60 8.46 1hcpA12 GLU 25 HA -0.18 0.14 0.36 -0.75 4.29 3.84 1hcpA12 GLU 25 HB2 -0.04 -0.05 0.15 -0.04 2.09 2.11 1hcpA12 GLU 25 HB3 -0.08 0.11 0.04 -0.04 1.99 2.02 1hcpA12 GLU 25 HG2 -0.41 0.10 0.08 -0.04 2.34 2.06 1hcpA12 GLU 25 HG3 -0.12 -0.15 0.21 -0.04 2.34 2.24 1hcpA12 GLY 26 H -0.00 0.08 -0.19 -0.55 8.43 7.77 1hcpA12 GLY 26 HA2 0.03 0.13 0.37 -0.51 4.01 4.03 1hcpA12 GLY 26 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 1hcpA12 CYS 27 H -0.01 0.11 -0.29 -0.55 8.50 7.76 1hcpA12 CYS 27 HA 0.02 0.06 0.45 -0.75 4.58 4.36 1hcpA12 CYS 27 HB2 -0.06 0.02 0.17 -0.04 2.97 3.06 1hcpA12 CYS 27 HB3 -0.13 0.07 -0.06 -0.04 2.97 2.81 1hcpA12 LYS 28 H -0.08 0.44 -0.19 -0.55 8.42 8.04 1hcpA12 LYS 28 HA -0.57 0.03 0.37 -0.75 4.32 3.39 1hcpA12 LYS 28 HB2 -0.30 -0.01 -0.04 -0.04 1.87 1.49 1hcpA12 LYS 28 HB3 -0.09 -0.04 0.00 -0.04 1.79 1.62 1hcpA12 LYS 28 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 1hcpA12 LYS 28 HG3 0.18 0.03 -0.32 -0.04 1.46 1.30 1hcpA12 LYS 28 HD2 0.22 0.03 -0.08 -0.04 1.69 1.82 1hcpA12 LYS 28 HD3 -0.11 -0.11 -0.02 -0.04 1.68 1.40 1hcpA12 LYS 28 HE2 0.13 0.06 -0.06 -0.04 2.99 3.08 1hcpA12 LYS 28 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1hcpA12 ALA 29 H 0.02 0.56 -0.18 -0.55 8.40 8.25 1hcpA12 ALA 29 HA 0.07 0.09 0.39 -0.75 4.34 4.13 1hcpA12 ALA 29 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 1hcpA12 PHE 30 H 0.19 0.65 0.00 -0.55 8.34 8.63 1hcpA12 PHE 30 HA 0.04 0.06 0.41 -0.75 4.62 4.38 1hcpA12 PHE 30 HB2 0.02 0.01 0.13 -0.04 3.15 3.26 1hcpA12 PHE 30 HB3 0.03 -0.03 0.20 -0.04 3.06 3.21 1hcpA12 PHE 30 HD2 0.07 0.05 -0.22 -0.04 7.28 7.14 1hcpA12 PHE 30 HE2 0.08 -0.06 -0.08 -0.04 7.38 7.28 1hcpA12 PHE 30 HZ 0.23 0.10 -0.02 -0.04 7.32 7.59 1hcpA12 PHE 31 H 0.35 0.69 -0.15 -0.55 8.34 8.67 1hcpA12 PHE 31 HA 0.08 -0.02 0.43 -0.75 4.62 4.36 1hcpA12 PHE 31 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1hcpA12 PHE 31 HB3 -0.16 0.11 0.09 -0.04 3.06 3.07 1hcpA12 PHE 31 HD2 -0.09 0.02 -0.06 -0.04 7.28 7.11 1hcpA12 PHE 31 HE2 -0.40 0.01 -0.19 -0.04 7.38 6.76 1hcpA12 PHE 31 HZ 0.27 -0.07 -0.05 -0.04 7.32 7.42 1hcpA12 LYS 32 H 0.09 0.47 -0.39 -0.55 8.42 8.04 1hcpA12 LYS 32 HA -0.11 0.01 0.47 -0.75 4.32 3.94 1hcpA12 LYS 32 HB2 0.20 0.23 0.16 -0.04 1.87 2.42 1hcpA12 LYS 32 HB3 0.05 0.01 -0.01 -0.04 1.79 1.80 1hcpA12 LYS 32 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1hcpA12 LYS 32 HG3 0.13 -0.06 0.03 -0.04 1.46 1.52 1hcpA12 LYS 32 HD2 0.21 -0.01 -0.02 -0.04 1.69 1.83 1hcpA12 LYS 32 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.69 1hcpA12 LYS 32 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1hcpA12 LYS 32 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1hcpA12 ARG 33 H -0.11 0.22 -0.91 -0.55 8.46 7.11 1hcpA12 ARG 33 HA -0.07 0.02 0.41 -0.75 4.34 3.94 1hcpA12 ARG 33 HB2 -0.22 -0.01 0.22 -0.04 1.90 1.85 1hcpA12 ARG 33 HB3 -0.31 0.01 0.08 -0.04 1.80 1.53 1hcpA12 ARG 33 HG2 -0.12 -0.02 0.01 -0.04 1.67 1.50 1hcpA12 ARG 33 HG3 -0.09 -0.01 0.12 -0.04 1.67 1.65 1hcpA12 ARG 33 HD2 -0.31 -0.04 0.04 -0.04 3.22 2.87 1hcpA12 ARG 33 HD3 -0.13 -0.04 0.02 -0.04 3.22 3.02 1hcpA12 SER 34 H -0.19 0.15 -0.40 -0.55 8.46 7.47 1hcpA12 SER 34 HA -0.03 0.12 0.68 -0.75 4.49 4.50 1hcpA12 SER 34 HB2 -0.15 -0.13 -0.04 -0.04 3.95 3.58 1hcpA12 SER 34 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 1hcpA12 ILE 35 H -0.37 0.15 0.17 -0.55 8.25 7.66 1hcpA12 ILE 35 HA -0.32 -0.12 0.31 -0.75 4.18 3.30 1hcpA12 ILE 35 HB -0.13 0.18 -0.05 -0.04 1.89 1.85 1hcpA12 ILE 35 HG12 -0.34 0.05 -0.08 -0.04 1.49 1.08 1hcpA12 ILE 35 HG13 -0.19 -0.01 -0.05 -0.04 1.21 0.92 1hcpA12 ILE 35 HG23 -0.05 -0.04 0.12 -0.04 0.93 0.91 1hcpA12 ILE 35 HD13 -1.26 -0.09 -0.15 -0.04 0.88 -0.66 1hcpA12 GLN 36 H 0.13 -0.07 0.07 -0.55 8.47 8.05 1hcpA12 GLN 36 HA -0.24 -0.11 0.39 -0.75 4.36 3.64 1hcpA12 GLN 36 HB2 -0.04 0.43 -0.16 -0.04 2.15 2.34 1hcpA12 GLN 36 HB3 -0.12 -0.12 -0.01 -0.04 2.02 1.72 1hcpA12 GLN 36 HG2 -0.05 -0.08 -0.12 -0.04 2.40 2.11 1hcpA12 GLN 36 HG3 -0.04 0.05 -0.06 -0.04 2.39 2.30 1hcpA12 GLN 36 HE21 -0.07 0.04 0.01 -0.04 6.97 6.91 1hcpA12 GLN 36 HE22 -0.10 -0.01 0.03 -0.04 7.69 7.58 1hcpA12 GLY 37 H -0.39 0.05 0.08 -0.55 8.43 7.63 1hcpA12 GLY 37 HA2 -0.15 0.04 0.26 -0.51 4.01 3.65 1hcpA12 GLY 37 HA3 -0.24 -0.03 0.31 -0.51 4.01 3.54 1hcpA12 HIS 38 H -0.37 -0.04 -0.07 -0.55 8.41 7.39 1hcpA12 HIS 38 HA -0.00 -0.05 0.33 -0.75 4.63 4.16 1hcpA12 HIS 38 HB2 -0.02 0.02 0.10 -0.04 3.26 3.31 1hcpA12 HIS 38 HB3 -0.01 0.01 0.03 -0.04 3.20 3.19 1hcpA12 HIS 38 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 1hcpA12 HIS 38 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1hcpA12 ASN 39 H 0.12 0.11 0.27 -0.55 8.53 8.48 1hcpA12 ASN 39 HA 0.12 -0.05 0.44 -0.75 4.76 4.52 1hcpA12 ASN 39 HB2 0.22 -0.11 -0.07 -0.04 2.88 2.89 1hcpA12 ASN 39 HB3 0.03 0.34 -0.09 -0.04 2.79 3.03 1hcpA12 ASN 39 HD21 0.24 -0.13 -0.35 -0.04 7.03 6.74 1hcpA12 ASN 39 HD22 -0.19 -0.13 -0.05 -0.04 7.74 7.34 1hcpA12 ASP 40 H 0.15 0.15 0.10 -0.55 8.40 8.25 1hcpA12 ASP 40 HA 0.13 0.05 0.59 -0.75 4.63 4.64 1hcpA12 ASP 40 HB2 0.04 0.00 0.22 -0.04 2.71 2.93 1hcpA12 ASP 40 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 1hcpA12 TYR 41 H 0.22 0.30 0.31 -0.55 8.29 8.57 1hcpA12 TYR 41 HA 0.05 0.03 0.79 -0.75 4.56 4.67 1hcpA12 TYR 41 HB2 0.09 0.16 0.03 -0.04 3.06 3.29 1hcpA12 TYR 41 HB3 0.09 -0.04 -0.05 -0.04 2.98 2.94 1hcpA12 TYR 41 HD2 0.10 -0.16 -0.59 -0.04 7.15 6.45 1hcpA12 TYR 41 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1hcpA12 MET 42 H 0.01 0.04 0.09 -0.55 8.47 8.06 1hcpA12 MET 42 HA 0.05 0.12 0.36 -0.75 4.52 4.30 1hcpA12 MET 42 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 1hcpA12 MET 42 HB3 0.04 -0.06 0.15 -0.04 2.03 2.11 1hcpA12 MET 42 HG2 0.01 0.04 0.08 -0.04 2.63 2.73 1hcpA12 MET 42 HG3 0.03 -0.08 0.16 -0.04 2.56 2.63 1hcpA12 MET 42 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1hcpA12 CYS 43 H 0.04 0.06 0.12 -0.55 8.50 8.17 1hcpA12 CYS 43 HA 0.04 0.02 0.37 -0.75 4.58 4.25 1hcpA12 CYS 43 HB2 0.05 -0.11 -0.12 -0.04 2.97 2.75 1hcpA12 CYS 43 HB3 0.06 0.30 0.02 -0.04 2.97 3.31 1hcpA12 PRO 44 HA 0.07 0.23 0.47 -0.51 4.44 4.70 1hcpA12 PRO 44 HB2 0.04 0.01 0.19 -0.04 2.28 2.48 1hcpA12 PRO 44 HB3 0.05 0.08 0.13 -0.04 2.02 2.25 1hcpA12 PRO 44 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1hcpA12 PRO 44 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1hcpA12 PRO 44 HD2 0.04 0.03 0.07 -0.04 3.68 3.78 1hcpA12 PRO 44 HD3 0.05 -0.01 -0.19 -0.04 3.65 3.46 1hcpA12 ALA 45 H 0.04 0.08 -0.98 -0.55 8.40 6.99 1hcpA12 ALA 45 HA 0.03 0.17 0.55 -0.75 4.34 4.34 1hcpA12 ALA 45 HB3 0.02 -0.00 -0.15 -0.04 1.41 1.24 1hcpA12 THR 46 H 0.03 -0.15 0.02 -0.55 8.28 7.64 1hcpA12 THR 46 HA 0.03 -0.07 0.31 -0.75 4.39 3.90 1hcpA12 THR 46 HB 0.03 0.03 -0.51 -0.04 4.32 3.83 1hcpA12 THR 46 HG23 0.01 0.00 0.14 -0.04 1.22 1.33 1hcpA12 ASN 47 H 0.02 -0.04 -0.18 -0.55 8.53 7.78 1hcpA12 ASN 47 HA 0.01 0.26 0.78 -0.75 4.76 5.05 1hcpA12 ASN 47 HB2 0.01 -0.07 -0.00 -0.04 2.88 2.78 1hcpA12 ASN 47 HB3 0.01 0.03 0.14 -0.04 2.79 2.92 1hcpA12 ASN 47 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1hcpA12 ASN 47 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1hcpA12 GLN 48 H 0.01 0.17 -0.25 -0.55 8.47 7.85 1hcpA12 GLN 48 HA 0.01 0.20 0.66 -0.75 4.36 4.47 1hcpA12 GLN 48 HB2 0.01 0.09 -0.17 -0.04 2.15 2.04 1hcpA12 GLN 48 HB3 0.01 -0.25 0.09 -0.04 2.02 1.84 1hcpA12 GLN 48 HG2 0.01 -0.00 -0.20 -0.04 2.40 2.17 1hcpA12 GLN 48 HG3 0.01 0.08 0.00 -0.04 2.39 2.44 1hcpA12 GLN 48 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1hcpA12 GLN 48 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1hcpA12 CYS 49 H 0.01 -0.02 0.04 -0.55 8.50 7.99 1hcpA12 CYS 49 HA 0.00 0.19 0.43 -0.75 4.58 4.45 1hcpA12 CYS 49 HB2 -0.00 -0.15 -0.49 -0.04 2.97 2.29 1hcpA12 CYS 49 HB3 0.00 0.10 -0.07 -0.04 2.97 2.96 1hcpA12 THR 50 H -0.01 0.09 0.08 -0.55 8.28 7.89 1hcpA12 THR 50 HA -0.01 0.25 0.82 -0.75 4.39 4.69 1hcpA12 THR 50 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1hcpA12 THR 50 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 1hcpA12 ILE 51 H -0.03 0.34 0.10 -0.55 8.25 8.10 1hcpA12 ILE 51 HA -0.05 -0.06 0.81 -0.75 4.18 4.13 1hcpA12 ILE 51 HB -0.05 0.07 0.06 -0.04 1.89 1.93 1hcpA12 ILE 51 HG12 -0.06 -0.35 -0.25 -0.04 1.49 0.78 1hcpA12 ILE 51 HG13 -0.09 0.19 -0.12 -0.04 1.21 1.14 1hcpA12 ILE 51 HG23 -0.09 0.03 -0.18 -0.04 0.93 0.65 1hcpA12 ILE 51 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.51 1hcpA12 ASP 52 H -0.05 0.01 -0.04 -0.55 8.40 7.77 1hcpA12 ASP 52 HA -0.04 0.26 0.49 -0.75 4.63 4.58 1hcpA12 ASP 52 HB2 -0.03 0.03 0.18 -0.04 2.71 2.84 1hcpA12 ASP 52 HB3 -0.03 0.26 0.03 -0.04 2.70 2.92 1hcpA12 LYS 53 H -0.02 0.20 0.03 -0.55 8.42 8.08 1hcpA12 LYS 53 HA -0.01 0.11 0.74 -0.75 4.32 4.41 1hcpA12 LYS 53 HB2 -0.01 0.00 0.23 -0.04 1.87 2.05 1hcpA12 LYS 53 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1hcpA12 LYS 53 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1hcpA12 LYS 53 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.34 1hcpA12 LYS 53 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.67 1hcpA12 LYS 53 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1hcpA12 LYS 53 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1hcpA12 LYS 53 HE3 -0.04 0.10 0.01 -0.04 2.99 3.03 1hcpA12 ASN 54 H -0.02 0.20 -0.14 -0.55 8.53 8.02 1hcpA12 ASN 54 HA -0.01 0.23 0.68 -0.75 4.76 4.91 1hcpA12 ASN 54 HB2 -0.01 0.14 -0.22 -0.04 2.88 2.75 1hcpA12 ASN 54 HB3 -0.02 -0.22 0.01 -0.04 2.79 2.52 1hcpA12 ASN 54 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1hcpA12 ASN 54 HD22 -0.00 0.07 -0.05 -0.04 7.74 7.71 1hcpA12 ARG 55 H -0.02 0.01 -0.03 -0.55 8.46 7.87 1hcpA12 ARG 55 HA 0.00 0.19 0.62 -0.75 4.34 4.40 1hcpA12 ARG 55 HB2 0.00 -0.15 0.04 -0.04 1.90 1.75 1hcpA12 ARG 55 HB3 0.01 0.10 0.05 -0.04 1.80 1.92 1hcpA12 ARG 55 HG2 0.01 0.13 0.13 -0.04 1.67 1.90 1hcpA12 ARG 55 HG3 0.00 -0.03 -0.51 -0.04 1.67 1.08 1hcpA12 ARG 55 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1hcpA12 ARG 55 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1hcpA12 ARG 56 H 0.01 0.16 0.06 -0.55 8.46 8.13 1hcpA12 ARG 56 HA -0.02 0.00 0.39 -0.75 4.34 3.95 1hcpA12 ARG 56 HB2 0.17 0.03 0.19 -0.04 1.90 2.25 1hcpA12 ARG 56 HB3 0.06 0.19 0.05 -0.04 1.80 2.06 1hcpA12 ARG 56 HG2 0.04 -0.13 -0.32 -0.04 1.67 1.22 1hcpA12 ARG 56 HG3 0.06 0.05 -0.02 -0.04 1.67 1.71 1hcpA12 ARG 56 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 1hcpA12 ARG 56 HD3 0.12 0.02 -0.01 -0.04 3.22 3.31 1hcpA12 LYS 57 H 0.00 -0.02 0.15 -0.55 8.42 7.99 1hcpA12 LYS 57 HA 0.03 0.22 0.67 -0.75 4.32 4.49 1hcpA12 LYS 57 HB2 0.02 -0.00 -0.21 -0.04 1.87 1.64 1hcpA12 LYS 57 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1hcpA12 LYS 57 HG2 0.01 0.00 0.21 -0.04 1.46 1.64 1hcpA12 LYS 57 HG3 0.02 0.07 0.16 -0.04 1.46 1.66 1hcpA12 LYS 57 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1hcpA12 LYS 57 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1hcpA12 LYS 57 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 1hcpA12 LYS 57 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1hcpA12 SER 58 H -0.01 -0.10 0.03 -0.55 8.46 7.83 1hcpA12 SER 58 HA -0.00 0.30 0.84 -0.75 4.49 4.88 1hcpA12 SER 58 HB2 -0.02 -0.08 0.24 -0.04 3.95 4.04 1hcpA12 SER 58 HB3 -0.01 -0.00 0.23 -0.04 3.93 4.11 1hcpA12 CYS 59 H -0.02 0.34 -0.19 -0.55 8.50 8.08 1hcpA12 CYS 59 HA 0.01 0.17 0.50 -0.75 4.58 4.50 1hcpA12 CYS 59 HB2 -0.02 -0.07 -0.54 -0.04 2.97 2.30 1hcpA12 CYS 59 HB3 -0.02 0.03 -0.07 -0.04 2.97 2.88 1hcpA12 GLN 60 H 0.02 0.59 -0.93 -0.55 8.47 7.61 1hcpA12 GLN 60 HA -0.05 0.04 0.27 -0.75 4.36 3.87 1hcpA12 GLN 60 HB2 0.08 0.08 -0.03 -0.04 2.15 2.24 1hcpA12 GLN 60 HB3 0.24 0.11 -0.11 -0.04 2.02 2.22 1hcpA12 GLN 60 HG2 0.16 -0.03 -0.20 -0.04 2.40 2.29 1hcpA12 GLN 60 HG3 0.05 -0.28 -0.46 -0.04 2.39 1.65 1hcpA12 GLN 60 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.90 1hcpA12 GLN 60 HE22 0.03 0.06 0.06 -0.04 7.69 7.80 1hcpA12 ALA 61 H 0.09 0.17 -0.23 -0.55 8.40 7.89 1hcpA12 ALA 61 HA 0.44 0.15 0.43 -0.75 4.34 4.61 1hcpA12 ALA 61 HB3 0.12 0.04 -0.15 -0.04 1.41 1.38 1hcpA12 CYS 62 H 0.14 0.25 -1.40 -0.55 8.50 6.93 1hcpA12 CYS 62 HA 0.08 0.21 0.58 -0.75 4.58 4.70 1hcpA12 CYS 62 HB2 0.00 0.09 -0.11 -0.04 2.97 2.91 1hcpA12 CYS 62 HB3 0.03 0.04 0.01 -0.04 2.97 3.01 1hcpA12 ARG 63 H -0.02 0.28 0.17 -0.55 8.46 8.34 1hcpA12 ARG 63 HA -0.15 0.11 0.38 -0.75 4.34 3.92 1hcpA12 ARG 63 HB2 -0.43 -0.04 0.09 -0.04 1.90 1.48 1hcpA12 ARG 63 HB3 -0.89 0.08 0.13 -0.04 1.80 1.07 1hcpA12 ARG 63 HG2 -0.42 0.01 -0.17 -0.04 1.67 1.05 1hcpA12 ARG 63 HG3 -0.32 -0.00 -0.04 -0.04 1.67 1.27 1hcpA12 ARG 63 HD2 -2.07 0.06 -0.04 -0.04 3.22 1.13 1hcpA12 ARG 63 HD3 -0.51 -0.06 -0.05 -0.04 3.22 2.56 1hcpA12 LEU 64 H 0.22 0.30 -0.11 -0.55 8.37 8.23 1hcpA12 LEU 64 HA 0.15 0.07 0.32 -0.75 4.35 4.14 1hcpA12 LEU 64 HB2 0.39 0.07 0.02 -0.04 1.64 2.09 1hcpA12 LEU 64 HB3 0.14 -0.09 -0.05 -0.04 1.64 1.60 1hcpA12 LEU 64 HG -0.33 -0.03 -0.41 -0.04 1.64 0.83 1hcpA12 LEU 64 HD13 -0.27 0.00 -0.07 -0.04 0.93 0.55 1hcpA12 LEU 64 HD23 -0.99 0.06 -0.16 -0.04 0.89 -0.23 1hcpA12 ARG 65 H 0.08 0.12 -0.32 -0.55 8.46 7.79 1hcpA12 ARG 65 HA 0.20 0.04 0.32 -0.75 4.34 4.15 1hcpA12 ARG 65 HB2 0.11 0.07 0.02 -0.04 1.90 2.06 1hcpA12 ARG 65 HB3 0.06 0.08 0.04 -0.04 1.80 1.94 1hcpA12 ARG 65 HG2 0.06 0.05 -0.08 -0.04 1.67 1.66 1hcpA12 ARG 65 HG3 0.07 -0.00 -0.19 -0.04 1.67 1.50 1hcpA12 ARG 65 HD2 0.12 0.02 -0.01 -0.04 3.22 3.31 1hcpA12 ARG 65 HD3 0.07 0.03 -0.03 -0.04 3.22 3.26 1hcpA12 LYS 66 H -0.01 0.49 -0.64 -0.55 8.42 7.70 1hcpA12 LYS 66 HA -0.01 0.08 0.56 -0.75 4.32 4.20 1hcpA12 LYS 66 HB2 -0.08 0.01 0.16 -0.04 1.87 1.93 1hcpA12 LYS 66 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 1hcpA12 LYS 66 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1hcpA12 LYS 66 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1hcpA12 LYS 66 HD2 -0.04 -0.12 -0.33 -0.04 1.69 1.16 1hcpA12 LYS 66 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1hcpA12 LYS 66 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1hcpA12 LYS 66 HE3 -0.02 -0.11 -0.02 -0.04 2.99 2.79 1hcpA12 CYS 67 H -0.13 0.28 -0.27 -0.55 8.50 7.83 1hcpA12 CYS 67 HA -0.32 -0.02 0.47 -0.75 4.58 3.96 1hcpA12 CYS 67 HB2 -0.31 0.12 0.20 -0.04 2.97 2.94 1hcpA12 CYS 67 HB3 -1.30 -0.12 -0.00 -0.04 2.97 1.51 1hcpA12 TYR 68 H -0.16 0.67 -0.11 -0.55 8.29 8.14 1hcpA12 TYR 68 HA 0.00 -0.08 0.56 -0.75 4.56 4.29 1hcpA12 TYR 68 HB2 0.03 0.17 0.04 -0.04 3.06 3.26 1hcpA12 TYR 68 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 1hcpA12 TYR 68 HD2 0.18 -0.03 -0.10 -0.04 7.15 7.16 1hcpA12 TYR 68 HE2 0.00 -0.04 -0.17 -0.04 6.85 6.60 1hcpA12 GLU 69 H 0.04 0.30 -0.50 -0.55 8.60 7.90 1hcpA12 GLU 69 HA 0.04 0.04 0.40 -0.75 4.29 4.02 1hcpA12 GLU 69 HB2 0.02 0.10 0.20 -0.04 2.09 2.37 1hcpA12 GLU 69 HB3 -0.01 0.21 0.11 -0.04 1.99 2.26 1hcpA12 GLU 69 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1hcpA12 GLU 69 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1hcpA12 VAL 70 H -0.06 0.21 -0.74 -0.55 8.24 7.11 1hcpA12 VAL 70 HA -0.03 0.09 0.39 -0.75 4.13 3.83 1hcpA12 VAL 70 HB -0.18 0.10 0.04 -0.04 2.12 2.04 1hcpA12 VAL 70 HG13 -0.08 -0.04 -0.09 -0.04 0.97 0.71 1hcpA12 VAL 70 HG23 -0.13 0.05 0.01 -0.04 0.95 0.85 1hcpA12 GLY 71 H 0.01 0.34 -0.81 -0.55 8.43 7.42 1hcpA12 GLY 71 HA2 0.06 -0.00 0.27 -0.51 4.01 3.83 1hcpA12 GLY 71 HA3 0.03 0.08 0.35 -0.51 4.01 3.95 1hcpA12 MET 72 H -0.02 0.09 -0.17 -0.55 8.47 7.82 1hcpA12 MET 72 HA 0.00 0.16 0.43 -0.75 4.52 4.36 1hcpA12 MET 72 HB2 -0.20 0.02 -0.06 -0.04 2.15 1.87 1hcpA12 MET 72 HB3 -0.08 -0.09 -0.11 -0.04 2.03 1.70 1hcpA12 MET 72 HG2 0.26 0.20 -0.31 -0.04 2.63 2.74 1hcpA12 MET 72 HG3 -0.02 -0.03 -0.09 -0.04 2.56 2.37 1hcpA12 MET 72 HE3 -0.56 0.02 -0.12 -0.04 2.10 1.40 1hcpA12 MET 73 H 0.22 -0.03 -0.07 -0.55 8.47 8.05 1hcpA12 MET 73 HA 0.36 -0.11 0.35 -0.75 4.52 4.37 1hcpA12 MET 73 HB2 0.08 0.29 -0.04 -0.04 2.15 2.44 1hcpA12 MET 73 HB3 0.09 -0.01 -0.01 -0.04 2.03 2.06 1hcpA12 MET 73 HG2 0.13 -0.08 -0.06 -0.04 2.63 2.58 1hcpA12 MET 73 HG3 0.10 0.01 -0.56 -0.04 2.56 2.07 1hcpA12 MET 73 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1hcpA12 LYS 74 H 0.25 0.05 0.06 -0.55 8.42 8.23 1hcpA12 LYS 74 HA 0.10 -0.02 0.25 -0.75 4.32 3.91 1hcpA12 LYS 74 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.76 1hcpA12 LYS 74 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.80 1hcpA12 LYS 74 HG2 0.04 -0.13 0.09 -0.04 1.46 1.41 1hcpA12 LYS 74 HG3 -0.01 0.09 -0.04 -0.04 1.46 1.45 1hcpA12 LYS 74 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.60 1hcpA12 LYS 74 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1hcpA12 LYS 74 HE2 -0.02 -0.08 0.01 -0.04 2.99 2.86 1hcpA12 LYS 74 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 1hcpA12 GLY 75 H 0.01 0.04 -0.52 -0.55 8.43 7.42 1hcpA12 GLY 75 HA2 -0.06 0.23 0.29 -0.51 4.01 3.96 1hcpA12 GLY 75 HA3 -0.07 0.02 0.13 -0.51 4.01 3.59