============================================================================= 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 -4.911 -13.057 -12.423 -99.200 -91.000 TYR 13 0.840 -4.252 -16.181 -8.017 -99.200 -91.000 TYR 17 0.840 -14.841 -4.884 -10.823 -99.200 -91.000 HIS 18 0.900 -12.845 -6.407 -3.606 -99.200 -91.000 TYR 19 0.840 -11.092 0.036 -3.393 -99.200 -91.000 TRP 22 1.040 -12.114 -8.336 -12.155 -99.200 -91.000 TRP6 22 1.020 -13.799 -9.457 -11.028 -99.200 -91.000 PHE 30 1.000 -1.202 2.248 0.840 -99.200 -91.000 PHE 31 1.000 -7.170 3.522 -4.016 -99.200 -91.000 HIS 38 0.900 -3.433 17.289 -3.900 -99.200 -91.000 TYR 41 0.840 0.220 8.485 0.654 -99.200 -91.000 TYR 68 0.840 -4.467 7.662 -6.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA6 MET 1 HA -0.00 -0.02 0.15 -0.75 4.52 3.90 1hcpA6 MET 1 HB2 -0.01 -0.05 -0.08 -0.04 2.15 1.96 1hcpA6 MET 1 HB3 -0.01 0.04 -0.03 -0.04 2.03 1.99 1hcpA6 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 1hcpA6 MET 1 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 1hcpA6 MET 1 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.05 1hcpA6 LYS 2 H -0.00 0.20 0.03 -0.55 8.42 8.09 1hcpA6 LYS 2 HA 0.01 -0.10 0.38 -0.75 4.32 3.86 1hcpA6 LYS 2 HB2 0.00 0.17 -0.22 -0.04 1.87 1.79 1hcpA6 LYS 2 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 1hcpA6 LYS 2 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1hcpA6 LYS 2 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 1hcpA6 LYS 2 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 1hcpA6 LYS 2 HD3 0.04 -0.03 0.04 -0.04 1.68 1.68 1hcpA6 LYS 2 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1hcpA6 LYS 2 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1hcpA6 GLU 3 H -0.02 0.09 -0.05 -0.55 8.60 8.07 1hcpA6 GLU 3 HA -0.08 0.17 0.67 -0.75 4.29 4.30 1hcpA6 GLU 3 HB2 -0.05 0.10 -0.32 -0.04 2.09 1.77 1hcpA6 GLU 3 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 1hcpA6 GLU 3 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.17 1hcpA6 GLU 3 HG3 -0.16 -0.05 -0.10 -0.04 2.34 1.99 1hcpA6 THR 4 H -0.11 0.26 -0.02 -0.55 8.28 7.87 1hcpA6 THR 4 HA -0.31 0.10 0.77 -0.75 4.39 4.20 1hcpA6 THR 4 HB 0.15 -0.03 0.04 -0.04 4.32 4.44 1hcpA6 THR 4 HG23 0.08 0.05 -0.02 -0.04 1.22 1.29 1hcpA6 ARG 5 H -0.67 0.12 0.11 -0.55 8.46 7.47 1hcpA6 ARG 5 HA -0.82 0.21 0.78 -0.75 4.34 3.76 1hcpA6 ARG 5 HB2 -0.72 -0.02 -0.01 -0.04 1.90 1.11 1hcpA6 ARG 5 HB3 -0.43 0.03 0.13 -0.04 1.80 1.49 1hcpA6 ARG 5 HG2 -1.52 0.03 -0.04 -0.04 1.67 0.11 1hcpA6 ARG 5 HG3 -0.72 -0.02 -0.22 -0.04 1.67 0.67 1hcpA6 ARG 5 HD2 -1.08 -0.03 0.05 -0.04 3.22 2.13 1hcpA6 ARG 5 HD3 -3.25 0.00 -0.04 -0.04 3.22 -0.11 1hcpA6 TYR 6 H -0.12 0.26 0.12 -0.55 8.29 8.00 1hcpA6 TYR 6 HA 0.03 -0.23 0.50 -0.75 4.56 4.11 1hcpA6 TYR 6 HB2 -0.09 0.17 -0.22 -0.04 3.06 2.89 1hcpA6 TYR 6 HB3 -0.19 -0.26 -0.28 -0.04 2.98 2.20 1hcpA6 TYR 6 HD2 -0.30 -0.05 -0.12 -0.04 7.15 6.65 1hcpA6 TYR 6 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 1hcpA6 CYS 7 H 0.13 0.47 0.06 -0.55 8.50 8.61 1hcpA6 CYS 7 HA 0.09 0.02 0.51 -0.75 4.58 4.45 1hcpA6 CYS 7 HB2 0.06 -0.03 0.16 -0.04 2.97 3.11 1hcpA6 CYS 7 HB3 0.03 0.00 0.02 -0.04 2.97 2.99 1hcpA6 ALA 8 H 0.03 0.05 0.18 -0.55 8.40 8.11 1hcpA6 ALA 8 HA 0.06 0.14 0.35 -0.75 4.34 4.13 1hcpA6 ALA 8 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.39 1hcpA6 VAL 9 H -0.03 -0.34 -0.52 -0.55 8.24 6.81 1hcpA6 VAL 9 HA -0.02 0.21 0.57 -0.75 4.13 4.13 1hcpA6 VAL 9 HB -0.06 -0.01 -0.17 -0.04 2.12 1.84 1hcpA6 VAL 9 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1hcpA6 VAL 9 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1hcpA6 CYS 10 H -0.06 -0.08 -0.02 -0.55 8.50 7.79 1hcpA6 CYS 10 HA -0.06 0.23 0.53 -0.75 4.58 4.52 1hcpA6 CYS 10 HB2 -0.11 -0.06 0.14 -0.04 2.97 2.90 1hcpA6 CYS 10 HB3 -0.11 0.05 -0.04 -0.04 2.97 2.83 1hcpA6 ASN 11 H -0.02 0.14 -0.44 -0.55 8.53 7.66 1hcpA6 ASN 11 HA -0.02 0.14 0.53 -0.75 4.76 4.66 1hcpA6 ASN 11 HB2 -0.00 0.13 0.06 -0.04 2.88 3.02 1hcpA6 ASN 11 HB3 0.02 -0.19 0.00 -0.04 2.79 2.58 1hcpA6 ASN 11 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 1hcpA6 ASN 11 HD22 0.02 0.04 0.06 -0.04 7.74 7.81 1hcpA6 ASP 12 H 0.04 0.08 0.11 -0.55 8.40 8.08 1hcpA6 ASP 12 HA -0.08 0.19 0.39 -0.75 4.63 4.38 1hcpA6 ASP 12 HB2 -0.04 0.18 -0.37 -0.04 2.71 2.45 1hcpA6 ASP 12 HB3 0.06 0.03 0.00 -0.04 2.70 2.75 1hcpA6 TYR 13 H -0.34 0.19 0.10 -0.55 8.29 7.69 1hcpA6 TYR 13 HA 0.21 0.20 0.45 -0.75 4.56 4.67 1hcpA6 TYR 13 HB2 0.09 -0.06 0.12 -0.04 3.06 3.17 1hcpA6 TYR 13 HB3 0.09 0.12 0.02 -0.04 2.98 3.17 1hcpA6 TYR 13 HD2 0.12 0.03 0.05 -0.04 7.15 7.31 1hcpA6 TYR 13 HE2 0.12 0.02 0.00 -0.04 6.85 6.95 1hcpA6 ALA 14 H 0.17 0.09 0.08 -0.55 8.40 8.20 1hcpA6 ALA 14 HA 0.21 -0.16 0.28 -0.75 4.34 3.91 1hcpA6 ALA 14 HB3 0.27 0.02 -0.50 -0.04 1.41 1.15 1hcpA6 SER 15 H 0.28 0.09 0.03 -0.55 8.46 8.31 1hcpA6 SER 15 HA 0.19 0.09 0.36 -0.75 4.49 4.37 1hcpA6 SER 15 HB2 0.11 0.03 0.01 -0.04 3.95 4.06 1hcpA6 SER 15 HB3 0.11 -0.05 0.08 -0.04 3.93 4.02 1hcpA6 GLY 16 H 0.40 0.16 -0.49 -0.55 8.43 7.95 1hcpA6 GLY 16 HA2 0.52 0.04 0.15 -0.51 4.01 4.21 1hcpA6 GLY 16 HA3 0.38 0.16 0.56 -0.51 4.01 4.60 1hcpA6 TYR 17 H -0.02 0.19 0.08 -0.55 8.29 8.00 1hcpA6 TYR 17 HA -0.67 0.12 0.71 -0.75 4.56 3.97 1hcpA6 TYR 17 HB2 -0.71 0.02 0.10 -0.04 3.06 2.42 1hcpA6 TYR 17 HB3 -0.38 0.05 0.09 -0.04 2.98 2.70 1hcpA6 TYR 17 HD2 -1.29 0.01 -0.22 -0.04 7.15 5.60 1hcpA6 TYR 17 HE2 -0.82 0.00 -0.12 -0.04 6.85 5.87 1hcpA6 HIS 18 H -0.57 0.20 0.28 -0.55 8.41 7.78 1hcpA6 HIS 18 HA -0.13 0.21 0.73 -0.75 4.63 4.68 1hcpA6 HIS 18 HB2 0.10 -0.02 0.01 -0.04 3.26 3.32 1hcpA6 HIS 18 HB3 -0.03 0.04 0.06 -0.04 3.20 3.22 1hcpA6 HIS 18 HD2 0.05 0.11 -0.46 -0.04 6.97 6.63 1hcpA6 HIS 18 HE1 0.14 0.02 0.07 -0.04 7.75 7.94 1hcpA6 TYR 19 H -0.38 -0.14 0.22 -0.55 8.29 7.43 1hcpA6 TYR 19 HA -0.05 0.35 0.53 -0.75 4.56 4.63 1hcpA6 TYR 19 HB2 -0.15 -0.14 -0.08 -0.04 3.06 2.65 1hcpA6 TYR 19 HB3 -0.10 0.02 0.06 -0.04 2.98 2.91 1hcpA6 TYR 19 HD2 0.20 -0.09 -0.30 -0.04 7.15 6.92 1hcpA6 TYR 19 HE2 0.20 -0.08 -0.08 -0.04 6.85 6.85 1hcpA6 GLY 20 H -0.50 -0.05 0.09 -0.55 8.43 7.43 1hcpA6 GLY 20 HA2 -0.27 -0.02 0.31 -0.51 4.01 3.53 1hcpA6 GLY 20 HA3 -0.17 0.33 0.61 -0.51 4.01 4.27 1hcpA6 VAL 21 H -0.91 -0.14 -0.22 -0.55 8.24 6.42 1hcpA6 VAL 21 HA -0.39 0.19 0.59 -0.75 4.13 3.77 1hcpA6 VAL 21 HB -0.09 -0.05 -0.21 -0.04 2.12 1.72 1hcpA6 VAL 21 HG13 -0.06 0.08 -0.19 -0.04 0.97 0.76 1hcpA6 VAL 21 HG23 -0.17 0.04 -0.27 -0.04 0.95 0.51 1hcpA6 TRP 22 H 0.09 0.25 0.03 -0.55 7.97 7.79 1hcpA6 TRP 22 HA 0.06 0.14 0.40 -0.75 4.62 4.46 1hcpA6 TRP 22 HB2 0.02 0.07 0.17 -0.04 3.23 3.46 1hcpA6 TRP 22 HB3 0.02 -0.01 -0.07 -0.04 3.23 3.13 1hcpA6 TRP 22 HD1 0.09 0.05 0.05 -0.04 7.22 7.37 1hcpA6 TRP 22 HE1 -0.05 0.06 -0.03 -0.04 10.20 10.14 1hcpA6 TRP 22 HE3 0.07 0.03 -0.23 -0.04 7.59 7.42 1hcpA6 TRP 22 HZ2 -0.23 0.04 -0.04 -0.04 7.44 7.16 1hcpA6 TRP 22 HZ3 0.02 -0.01 -0.06 -0.04 7.13 7.05 1hcpA6 TRP 22 HH2 -0.10 0.04 -0.03 -0.04 7.19 7.05 1hcpA6 SER 23 H -0.14 0.52 0.49 -0.55 8.46 8.78 1hcpA6 SER 23 HA 0.05 -0.13 0.74 -0.75 4.49 4.40 1hcpA6 SER 23 HB2 0.09 0.03 -0.09 -0.04 3.95 3.94 1hcpA6 SER 23 HB3 -0.08 -0.02 -0.00 -0.04 3.93 3.78 1hcpA6 CYS 24 H 0.05 0.01 0.15 -0.55 8.50 8.16 1hcpA6 CYS 24 HA 0.14 0.16 0.35 -0.75 4.58 4.48 1hcpA6 CYS 24 HB2 0.05 -0.34 0.15 -0.04 2.97 2.79 1hcpA6 CYS 24 HB3 0.04 0.08 0.15 -0.04 2.97 3.20 1hcpA6 GLU 25 H 0.09 -0.09 0.26 -0.55 8.60 8.30 1hcpA6 GLU 25 HA 0.02 0.32 0.86 -0.75 4.29 4.74 1hcpA6 GLU 25 HB2 0.09 -0.00 0.04 -0.04 2.09 2.18 1hcpA6 GLU 25 HB3 0.06 0.00 0.06 -0.04 1.99 2.06 1hcpA6 GLU 25 HG2 -0.05 0.07 0.08 -0.04 2.34 2.41 1hcpA6 GLU 25 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1hcpA6 GLY 26 H 0.06 -0.16 0.24 -0.55 8.43 8.02 1hcpA6 GLY 26 HA2 0.05 0.30 0.79 -0.51 4.01 4.64 1hcpA6 GLY 26 HA3 0.04 0.12 0.37 -0.51 4.01 4.03 1hcpA6 CYS 27 H 0.03 0.08 0.15 -0.55 8.50 8.20 1hcpA6 CYS 27 HA 0.05 0.14 0.40 -0.75 4.58 4.42 1hcpA6 CYS 27 HB2 -0.05 0.03 -0.09 -0.04 2.97 2.81 1hcpA6 CYS 27 HB3 -0.10 0.09 0.10 -0.04 2.97 3.02 1hcpA6 LYS 28 H 0.05 -0.11 -0.85 -0.55 8.42 6.96 1hcpA6 LYS 28 HA -0.13 0.07 0.22 -0.75 4.32 3.73 1hcpA6 LYS 28 HB2 0.24 0.09 -0.19 -0.04 1.87 1.97 1hcpA6 LYS 28 HB3 0.11 -0.19 -0.56 -0.04 1.79 1.11 1hcpA6 LYS 28 HG2 0.11 0.07 -0.21 -0.04 1.46 1.39 1hcpA6 LYS 28 HG3 0.31 0.01 -0.43 -0.04 1.46 1.30 1hcpA6 LYS 28 HD2 0.22 0.02 -0.08 -0.04 1.69 1.81 1hcpA6 LYS 28 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1hcpA6 LYS 28 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1hcpA6 LYS 28 HE3 0.11 0.01 -0.07 -0.04 2.99 2.99 1hcpA6 ALA 29 H 0.10 0.22 -0.44 -0.55 8.40 7.74 1hcpA6 ALA 29 HA 0.10 0.08 0.36 -0.75 4.34 4.13 1hcpA6 ALA 29 HB3 0.08 0.03 0.11 -0.04 1.41 1.58 1hcpA6 PHE 30 H 0.22 0.28 -0.18 -0.55 8.34 8.10 1hcpA6 PHE 30 HA 0.03 0.05 0.37 -0.75 4.62 4.32 1hcpA6 PHE 30 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 1hcpA6 PHE 30 HB3 0.03 0.08 0.19 -0.04 3.06 3.32 1hcpA6 PHE 30 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 1hcpA6 PHE 30 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1hcpA6 PHE 30 HZ 0.20 0.11 0.17 -0.04 7.32 7.76 1hcpA6 PHE 31 H 0.37 0.71 -0.16 -0.55 8.34 8.71 1hcpA6 PHE 31 HA 0.03 -0.00 0.30 -0.75 4.62 4.20 1hcpA6 PHE 31 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.00 1hcpA6 PHE 31 HB3 -0.28 0.16 0.08 -0.04 3.06 2.99 1hcpA6 PHE 31 HD2 -0.50 0.02 -0.09 -0.04 7.28 6.68 1hcpA6 PHE 31 HE2 -0.32 0.05 -0.16 -0.04 7.38 6.91 1hcpA6 PHE 31 HZ 0.25 -0.07 0.01 -0.04 7.32 7.47 1hcpA6 LYS 32 H 0.08 0.52 -0.32 -0.55 8.42 8.15 1hcpA6 LYS 32 HA -0.10 0.00 0.43 -0.75 4.32 3.89 1hcpA6 LYS 32 HB2 0.17 0.13 0.15 -0.04 1.87 2.28 1hcpA6 LYS 32 HB3 0.03 0.02 0.01 -0.04 1.79 1.82 1hcpA6 LYS 32 HG2 0.02 -0.03 0.07 -0.04 1.46 1.49 1hcpA6 LYS 32 HG3 0.19 0.00 0.06 -0.04 1.46 1.67 1hcpA6 LYS 32 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1hcpA6 LYS 32 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1hcpA6 LYS 32 HE2 0.10 0.05 -0.00 -0.04 2.99 3.10 1hcpA6 LYS 32 HE3 0.22 -0.00 -0.07 -0.04 2.99 3.10 1hcpA6 ARG 33 H -0.12 0.40 -0.28 -0.55 8.46 7.91 1hcpA6 ARG 33 HA -0.09 0.09 0.64 -0.75 4.34 4.22 1hcpA6 ARG 33 HB2 -0.07 -0.02 0.08 -0.04 1.90 1.84 1hcpA6 ARG 33 HB3 -0.20 0.08 0.12 -0.04 1.80 1.76 1hcpA6 ARG 33 HG2 -0.08 -0.06 0.03 -0.04 1.67 1.51 1hcpA6 ARG 33 HG3 -0.13 -0.00 -0.03 -0.04 1.67 1.47 1hcpA6 ARG 33 HD2 -0.06 0.02 0.20 -0.04 3.22 3.33 1hcpA6 ARG 33 HD3 -0.05 0.00 0.08 -0.04 3.22 3.21 1hcpA6 SER 34 H -0.30 0.27 -0.34 -0.55 8.46 7.54 1hcpA6 SER 34 HA -0.08 0.14 0.80 -0.75 4.49 4.60 1hcpA6 SER 34 HB2 -0.39 0.01 0.00 -0.04 3.95 3.53 1hcpA6 SER 34 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.81 1hcpA6 ILE 35 H -0.37 0.32 -0.08 -0.55 8.25 7.58 1hcpA6 ILE 35 HA -0.37 -0.05 0.32 -0.75 4.18 3.32 1hcpA6 ILE 35 HB -0.16 0.00 -0.07 -0.04 1.89 1.63 1hcpA6 ILE 35 HG12 -0.39 0.16 0.21 -0.04 1.49 1.44 1hcpA6 ILE 35 HG13 -0.21 -0.05 0.09 -0.04 1.21 1.00 1hcpA6 ILE 35 HG23 -0.06 -0.05 0.10 -0.04 0.93 0.88 1hcpA6 ILE 35 HD13 -1.40 -0.10 -0.12 -0.04 0.88 -0.78 1hcpA6 GLN 36 H -0.13 -0.07 -1.24 -0.55 8.47 6.48 1hcpA6 GLN 36 HA -0.07 -0.03 0.51 -0.75 4.36 4.02 1hcpA6 GLN 36 HB2 -0.06 0.04 -0.10 -0.04 2.15 1.99 1hcpA6 GLN 36 HB3 -0.04 -0.00 -0.14 -0.04 2.02 1.80 1hcpA6 GLN 36 HG2 -0.02 0.01 -0.05 -0.04 2.40 2.30 1hcpA6 GLN 36 HG3 -0.04 -0.03 -0.07 -0.04 2.39 2.21 1hcpA6 GLN 36 HE21 -0.08 0.20 -0.31 -0.04 6.97 6.74 1hcpA6 GLN 36 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1hcpA6 GLY 37 H -0.17 0.03 0.12 -0.55 8.43 7.86 1hcpA6 GLY 37 HA2 -0.10 0.17 0.60 -0.51 4.01 4.16 1hcpA6 GLY 37 HA3 -0.38 -0.04 0.34 -0.51 4.01 3.42 1hcpA6 HIS 38 H -0.60 0.03 0.10 -0.55 8.41 7.40 1hcpA6 HIS 38 HA 0.01 0.07 0.48 -0.75 4.63 4.44 1hcpA6 HIS 38 HB2 -0.00 -0.01 0.20 -0.04 3.26 3.41 1hcpA6 HIS 38 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 1hcpA6 HIS 38 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.95 1hcpA6 HIS 38 HE1 -0.03 0.02 0.04 -0.04 7.75 7.74 1hcpA6 ASN 39 H 0.11 0.36 0.32 -0.55 8.53 8.77 1hcpA6 ASN 39 HA 0.12 0.03 0.38 -0.75 4.76 4.54 1hcpA6 ASN 39 HB2 0.08 0.12 -0.45 -0.04 2.88 2.59 1hcpA6 ASN 39 HB3 0.20 0.11 -0.34 -0.04 2.79 2.72 1hcpA6 ASN 39 HD21 0.08 -0.02 0.04 -0.04 7.03 7.09 1hcpA6 ASN 39 HD22 0.08 0.05 0.03 -0.04 7.74 7.87 1hcpA6 ASP 40 H 0.14 0.14 0.09 -0.55 8.40 8.22 1hcpA6 ASP 40 HA 0.11 0.01 0.46 -0.75 4.63 4.46 1hcpA6 ASP 40 HB2 -0.04 0.01 0.21 -0.04 2.71 2.85 1hcpA6 ASP 40 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 1hcpA6 TYR 41 H 0.18 0.23 0.21 -0.55 8.29 8.37 1hcpA6 TYR 41 HA 0.05 -0.04 0.59 -0.75 4.56 4.41 1hcpA6 TYR 41 HB2 0.06 0.17 0.06 -0.04 3.06 3.31 1hcpA6 TYR 41 HB3 0.07 -0.15 -0.02 -0.04 2.98 2.84 1hcpA6 TYR 41 HD2 0.08 -0.15 -0.88 -0.04 7.15 6.16 1hcpA6 TYR 41 HE2 0.03 -0.07 -0.08 -0.04 6.85 6.69 1hcpA6 MET 42 H 0.05 0.19 0.09 -0.55 8.47 8.26 1hcpA6 MET 42 HA 0.08 0.08 0.69 -0.75 4.52 4.62 1hcpA6 MET 42 HB2 0.05 -0.08 -0.16 -0.04 2.15 1.92 1hcpA6 MET 42 HB3 0.04 0.14 -0.07 -0.04 2.03 2.10 1hcpA6 MET 42 HG2 0.06 -0.06 0.17 -0.04 2.63 2.75 1hcpA6 MET 42 HG3 0.08 0.21 0.04 -0.04 2.56 2.85 1hcpA6 MET 42 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 1hcpA6 CYS 43 H 0.05 0.14 0.15 -0.55 8.50 8.28 1hcpA6 CYS 43 HA 0.02 0.14 0.49 -0.75 4.58 4.47 1hcpA6 CYS 43 HB2 0.03 0.04 0.14 -0.04 2.97 3.13 1hcpA6 CYS 43 HB3 0.02 -0.30 0.09 -0.04 2.97 2.74 1hcpA6 PRO 44 HA 0.01 0.16 0.39 -0.51 4.44 4.48 1hcpA6 PRO 44 HB2 0.00 0.05 0.09 -0.04 2.28 2.38 1hcpA6 PRO 44 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 1hcpA6 PRO 44 HG2 0.00 0.04 0.06 -0.04 2.03 2.10 1hcpA6 PRO 44 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1hcpA6 PRO 44 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1hcpA6 PRO 44 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1hcpA6 ALA 45 H 0.01 -0.43 -1.13 -0.55 8.40 6.31 1hcpA6 ALA 45 HA 0.01 0.23 0.58 -0.75 4.34 4.40 1hcpA6 ALA 45 HB3 0.01 0.02 -0.09 -0.04 1.41 1.31 1hcpA6 THR 46 H 0.02 -0.29 -0.07 -0.55 8.28 7.39 1hcpA6 THR 46 HA 0.03 -0.10 0.32 -0.75 4.39 3.88 1hcpA6 THR 46 HB 0.02 0.20 -0.54 -0.04 4.32 3.96 1hcpA6 THR 46 HG23 0.03 0.01 0.11 -0.04 1.22 1.34 1hcpA6 ASN 47 H 0.01 -0.09 -0.88 -0.55 8.53 7.02 1hcpA6 ASN 47 HA 0.01 0.19 0.57 -0.75 4.76 4.78 1hcpA6 ASN 47 HB2 0.01 0.09 -0.00 -0.04 2.88 2.94 1hcpA6 ASN 47 HB3 0.01 -0.05 -0.06 -0.04 2.79 2.64 1hcpA6 ASN 47 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1hcpA6 ASN 47 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 1hcpA6 GLN 48 H 0.01 -0.11 -0.41 -0.55 8.47 7.41 1hcpA6 GLN 48 HA 0.01 0.08 0.37 -0.75 4.36 4.07 1hcpA6 GLN 48 HB2 0.01 0.26 -0.03 -0.04 2.15 2.35 1hcpA6 GLN 48 HB3 0.01 -0.10 -0.15 -0.04 2.02 1.74 1hcpA6 GLN 48 HG2 0.00 -0.07 -0.40 -0.04 2.40 1.90 1hcpA6 GLN 48 HG3 0.01 0.05 -0.06 -0.04 2.39 2.34 1hcpA6 GLN 48 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.77 1hcpA6 GLN 48 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1hcpA6 CYS 49 H 0.02 0.22 0.07 -0.55 8.50 8.26 1hcpA6 CYS 49 HA 0.01 0.06 0.78 -0.75 4.58 4.67 1hcpA6 CYS 49 HB2 0.03 0.05 0.11 -0.04 2.97 3.12 1hcpA6 CYS 49 HB3 0.02 0.03 -0.05 -0.04 2.97 2.93 1hcpA6 THR 50 H -0.00 0.17 0.17 -0.55 8.28 8.07 1hcpA6 THR 50 HA -0.01 0.13 0.50 -0.75 4.39 4.26 1hcpA6 THR 50 HB -0.01 -0.03 -0.17 -0.04 4.32 4.06 1hcpA6 THR 50 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1hcpA6 ILE 51 H -0.03 0.33 0.15 -0.55 8.25 8.15 1hcpA6 ILE 51 HA -0.03 0.09 0.51 -0.75 4.18 4.00 1hcpA6 ILE 51 HB -0.05 -0.05 -0.52 -0.04 1.89 1.23 1hcpA6 ILE 51 HG12 -0.06 -0.22 0.02 -0.04 1.49 1.20 1hcpA6 ILE 51 HG13 -0.05 0.08 0.07 -0.04 1.21 1.26 1hcpA6 ILE 51 HG23 -0.07 0.02 -0.30 -0.04 0.93 0.54 1hcpA6 ILE 51 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.58 1hcpA6 ASP 52 H -0.04 -0.02 -0.01 -0.55 8.40 7.79 1hcpA6 ASP 52 HA -0.04 0.26 0.61 -0.75 4.63 4.71 1hcpA6 ASP 52 HB2 -0.03 -0.12 -0.03 -0.04 2.71 2.49 1hcpA6 ASP 52 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.67 1hcpA6 LYS 53 H -0.03 0.14 0.06 -0.55 8.42 8.04 1hcpA6 LYS 53 HA -0.03 0.11 0.61 -0.75 4.32 4.26 1hcpA6 LYS 53 HB2 -0.03 0.14 -0.25 -0.04 1.87 1.68 1hcpA6 LYS 53 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1hcpA6 LYS 53 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 1hcpA6 LYS 53 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.26 1hcpA6 LYS 53 HD2 -0.02 0.08 0.12 -0.04 1.69 1.82 1hcpA6 LYS 53 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.67 1hcpA6 LYS 53 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 1hcpA6 LYS 53 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.82 1hcpA6 ASN 54 H -0.03 0.18 -0.04 -0.55 8.53 8.09 1hcpA6 ASN 54 HA -0.02 0.22 0.61 -0.75 4.76 4.81 1hcpA6 ASN 54 HB2 -0.05 -0.13 0.02 -0.04 2.88 2.68 1hcpA6 ASN 54 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.76 1hcpA6 ASN 54 HD21 -0.04 -0.13 -0.08 -0.04 7.03 6.74 1hcpA6 ASN 54 HD22 -0.03 0.10 -0.04 -0.04 7.74 7.72 1hcpA6 ARG 55 H -0.05 0.05 0.00 -0.55 8.46 7.92 1hcpA6 ARG 55 HA -0.02 0.11 0.50 -0.75 4.34 4.18 1hcpA6 ARG 55 HB2 -0.01 0.33 -0.06 -0.04 1.90 2.12 1hcpA6 ARG 55 HB3 -0.01 -0.30 0.07 -0.04 1.80 1.52 1hcpA6 ARG 55 HG2 0.01 0.00 -0.19 -0.04 1.67 1.44 1hcpA6 ARG 55 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1hcpA6 ARG 55 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1hcpA6 ARG 55 HD3 0.00 0.06 -0.00 -0.04 3.22 3.24 1hcpA6 ARG 56 H -0.02 0.03 0.18 -0.55 8.46 8.10 1hcpA6 ARG 56 HA -0.12 0.04 0.43 -0.75 4.34 3.94 1hcpA6 ARG 56 HB2 0.10 0.03 0.15 -0.04 1.90 2.15 1hcpA6 ARG 56 HB3 0.02 0.13 -0.27 -0.04 1.80 1.64 1hcpA6 ARG 56 HG2 0.02 -0.06 -0.17 -0.04 1.67 1.42 1hcpA6 ARG 56 HG3 0.05 0.05 -0.15 -0.04 1.67 1.58 1hcpA6 ARG 56 HD2 0.10 0.04 -0.05 -0.04 3.22 3.26 1hcpA6 ARG 56 HD3 0.06 -0.02 -0.12 -0.04 3.22 3.10 1hcpA6 LYS 57 H -0.02 -0.12 0.17 -0.55 8.42 7.89 1hcpA6 LYS 57 HA -0.00 0.28 0.75 -0.75 4.32 4.59 1hcpA6 LYS 57 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 1hcpA6 LYS 57 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1hcpA6 LYS 57 HG2 -0.00 0.03 0.07 -0.04 1.46 1.51 1hcpA6 LYS 57 HG3 -0.00 0.06 0.21 -0.04 1.46 1.68 1hcpA6 LYS 57 HD2 0.00 0.03 0.03 -0.04 1.69 1.72 1hcpA6 LYS 57 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1hcpA6 LYS 57 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1hcpA6 LYS 57 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1hcpA6 SER 58 H -0.04 -0.12 -0.30 -0.55 8.46 7.45 1hcpA6 SER 58 HA -0.02 0.24 0.63 -0.75 4.49 4.58 1hcpA6 SER 58 HB2 -0.04 0.12 0.09 -0.04 3.95 4.08 1hcpA6 SER 58 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 1hcpA6 CYS 59 H -0.05 0.08 -0.00 -0.55 8.50 7.98 1hcpA6 CYS 59 HA -0.00 0.25 0.67 -0.75 4.58 4.75 1hcpA6 CYS 59 HB2 0.00 0.21 -0.01 -0.04 2.97 3.13 1hcpA6 CYS 59 HB3 -0.01 0.02 -0.01 -0.04 2.97 2.93 1hcpA6 GLN 60 H 0.02 0.36 0.07 -0.55 8.47 8.37 1hcpA6 GLN 60 HA 0.18 0.04 0.42 -0.75 4.36 4.25 1hcpA6 GLN 60 HB2 -0.23 0.05 0.09 -0.04 2.15 2.02 1hcpA6 GLN 60 HB3 0.04 0.11 0.10 -0.04 2.02 2.23 1hcpA6 GLN 60 HG2 -0.03 0.11 0.06 -0.04 2.40 2.50 1hcpA6 GLN 60 HG3 0.16 -0.03 0.04 -0.04 2.39 2.52 1hcpA6 GLN 60 HE21 -0.03 0.05 0.02 -0.04 6.97 6.96 1hcpA6 GLN 60 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1hcpA6 ALA 61 H 0.11 0.07 -0.50 -0.55 8.40 7.53 1hcpA6 ALA 61 HA 0.36 0.23 0.43 -0.75 4.34 4.60 1hcpA6 ALA 61 HB3 0.15 0.04 -0.27 -0.04 1.41 1.28 1hcpA6 CYS 62 H 0.05 0.45 -0.65 -0.55 8.50 7.81 1hcpA6 CYS 62 HA 0.02 0.21 0.74 -0.75 4.58 4.80 1hcpA6 CYS 62 HB2 -0.02 0.07 0.14 -0.04 2.97 3.11 1hcpA6 CYS 62 HB3 -0.04 0.02 -0.20 -0.04 2.97 2.70 1hcpA6 ARG 63 H -0.12 0.37 0.08 -0.55 8.46 8.23 1hcpA6 ARG 63 HA -0.18 0.07 0.33 -0.75 4.34 3.81 1hcpA6 ARG 63 HB2 -0.93 0.04 0.13 -0.04 1.90 1.09 1hcpA6 ARG 63 HB3 -0.71 0.03 -0.04 -0.04 1.80 1.05 1hcpA6 ARG 63 HG2 -0.27 0.02 0.00 -0.04 1.67 1.38 1hcpA6 ARG 63 HG3 -0.29 -0.07 0.02 -0.04 1.67 1.29 1hcpA6 ARG 63 HD2 -0.28 -0.02 -0.06 -0.04 3.22 2.82 1hcpA6 ARG 63 HD3 -0.66 -0.01 0.01 -0.04 3.22 2.52 1hcpA6 LEU 64 H 0.09 0.35 -0.16 -0.55 8.37 8.11 1hcpA6 LEU 64 HA 0.14 0.07 0.30 -0.75 4.35 4.10 1hcpA6 LEU 64 HB2 0.50 0.13 0.13 -0.04 1.64 2.36 1hcpA6 LEU 64 HB3 0.15 -0.16 0.08 -0.04 1.64 1.67 1hcpA6 LEU 64 HG -0.47 -0.07 -0.33 -0.04 1.64 0.73 1hcpA6 LEU 64 HD13 -0.27 0.05 -0.16 -0.04 0.93 0.51 1hcpA6 LEU 64 HD23 -0.60 0.03 -0.01 -0.04 0.89 0.27 1hcpA6 ARG 65 H 0.06 0.15 -0.47 -0.55 8.46 7.64 1hcpA6 ARG 65 HA 0.16 0.07 0.36 -0.75 4.34 4.19 1hcpA6 ARG 65 HB2 0.05 0.05 0.09 -0.04 1.90 2.05 1hcpA6 ARG 65 HB3 0.06 -0.01 -0.03 -0.04 1.80 1.78 1hcpA6 ARG 65 HG2 0.11 -0.07 0.08 -0.04 1.67 1.75 1hcpA6 ARG 65 HG3 0.08 -0.00 0.11 -0.04 1.67 1.82 1hcpA6 ARG 65 HD2 0.21 -0.00 0.00 -0.04 3.22 3.38 1hcpA6 ARG 65 HD3 0.09 0.02 0.03 -0.04 3.22 3.33 1hcpA6 LYS 66 H -0.03 0.63 -0.51 -0.55 8.42 7.95 1hcpA6 LYS 66 HA -0.02 0.08 0.47 -0.75 4.32 4.09 1hcpA6 LYS 66 HB2 -0.08 0.05 -0.02 -0.04 1.87 1.77 1hcpA6 LYS 66 HB3 -0.06 -0.08 -0.09 -0.04 1.79 1.51 1hcpA6 LYS 66 HG2 -0.02 0.04 -0.08 -0.04 1.46 1.35 1hcpA6 LYS 66 HG3 -0.04 -0.14 -0.17 -0.04 1.46 1.07 1hcpA6 LYS 66 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 1hcpA6 LYS 66 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.52 1hcpA6 LYS 66 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.96 1hcpA6 LYS 66 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.86 1hcpA6 CYS 67 H -0.13 0.34 -0.68 -0.55 8.50 7.47 1hcpA6 CYS 67 HA -0.30 -0.02 0.69 -0.75 4.58 4.20 1hcpA6 CYS 67 HB2 -0.19 0.15 0.25 -0.04 2.97 3.14 1hcpA6 CYS 67 HB3 -1.09 -0.06 -0.04 -0.04 2.97 1.73 1hcpA6 TYR 68 H -0.08 0.53 -0.07 -0.55 8.29 8.12 1hcpA6 TYR 68 HA -0.05 -0.03 0.68 -0.75 4.56 4.41 1hcpA6 TYR 68 HB2 0.01 0.09 0.13 -0.04 3.06 3.26 1hcpA6 TYR 68 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 1hcpA6 TYR 68 HD2 0.14 -0.08 -0.07 -0.04 7.15 7.10 1hcpA6 TYR 68 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 1hcpA6 GLU 69 H 0.06 0.61 -0.04 -0.55 8.60 8.69 1hcpA6 GLU 69 HA 0.04 0.03 0.29 -0.75 4.29 3.89 1hcpA6 GLU 69 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 1hcpA6 GLU 69 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.93 1hcpA6 GLU 69 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1hcpA6 GLU 69 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 1hcpA6 VAL 70 H -0.03 -0.04 -1.39 -0.55 8.24 6.23 1hcpA6 VAL 70 HA -0.03 0.04 0.30 -0.75 4.13 3.70 1hcpA6 VAL 70 HB -0.12 -0.02 0.05 -0.04 2.12 1.98 1hcpA6 VAL 70 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.62 1hcpA6 VAL 70 HG23 -0.14 -0.06 -0.05 -0.04 0.95 0.65 1hcpA6 GLY 71 H -0.00 0.10 -0.11 -0.55 8.43 7.86 1hcpA6 GLY 71 HA2 0.03 0.00 0.25 -0.51 4.01 3.78 1hcpA6 GLY 71 HA3 0.01 0.16 0.70 -0.51 4.01 4.37 1hcpA6 MET 72 H -0.01 -0.04 0.12 -0.55 8.47 7.99 1hcpA6 MET 72 HA -0.00 0.25 0.65 -0.75 4.52 4.67 1hcpA6 MET 72 HB2 0.10 0.02 -0.10 -0.04 2.15 2.13 1hcpA6 MET 72 HB3 -0.07 -0.04 -0.01 -0.04 2.03 1.87 1hcpA6 MET 72 HG2 -0.29 -0.09 0.05 -0.04 2.63 2.26 1hcpA6 MET 72 HG3 -0.20 -0.07 0.28 -0.04 2.56 2.52 1hcpA6 MET 72 HE3 -0.74 -0.03 -0.06 -0.04 2.10 1.23 1hcpA6 MET 73 H 0.22 -0.04 0.06 -0.55 8.47 8.16 1hcpA6 MET 73 HA 0.44 -0.09 0.39 -0.75 4.52 4.51 1hcpA6 MET 73 HB2 0.10 0.31 0.12 -0.04 2.15 2.63 1hcpA6 MET 73 HB3 0.10 -0.11 0.03 -0.04 2.03 2.01 1hcpA6 MET 73 HG2 0.08 0.05 -0.80 -0.04 2.63 1.92 1hcpA6 MET 73 HG3 0.04 0.00 -0.16 -0.04 2.56 2.41 1hcpA6 MET 73 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 1hcpA6 LYS 74 H 0.27 0.06 0.09 -0.55 8.42 8.29 1hcpA6 LYS 74 HA 0.35 0.01 0.30 -0.75 4.32 4.23 1hcpA6 LYS 74 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 1hcpA6 LYS 74 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1hcpA6 LYS 74 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1hcpA6 LYS 74 HG3 -0.00 0.01 -0.31 -0.04 1.46 1.12 1hcpA6 LYS 74 HD2 -0.08 0.08 0.10 -0.04 1.69 1.75 1hcpA6 LYS 74 HD3 0.11 -0.04 0.06 -0.04 1.68 1.77 1hcpA6 LYS 74 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1hcpA6 LYS 74 HE3 -0.08 0.00 0.02 -0.04 2.99 2.89 1hcpA6 GLY 75 H 0.07 -0.12 -0.46 -0.55 8.43 7.37 1hcpA6 GLY 75 HA2 -0.00 0.11 0.36 -0.51 4.01 3.96 1hcpA6 GLY 75 HA3 0.01 -0.03 0.11 -0.51 4.01 3.59