============================================================================= 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 -5.428 -13.491 -12.752 -99.200 -91.000 TYR 13 0.840 -4.540 -16.532 -8.608 -99.200 -91.000 TYR 17 0.840 -14.907 -4.826 -10.307 -99.200 -91.000 HIS 18 0.900 -11.975 -5.404 -3.367 -99.200 -91.000 TYR 19 0.840 -12.588 1.828 -3.744 -99.200 -91.000 TRP 22 1.040 -12.128 -8.479 -11.501 -99.200 -91.000 TRP6 22 1.020 -13.634 -9.741 -10.267 -99.200 -91.000 PHE 30 1.000 -1.585 2.623 0.720 -99.200 -91.000 PHE 31 1.000 -7.195 3.918 -3.892 -99.200 -91.000 HIS 38 0.900 -2.637 18.063 -4.389 -99.200 -91.000 TYR 41 0.840 -0.262 9.022 1.113 -99.200 -91.000 TYR 68 0.840 -4.460 8.204 -5.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA7 MET 1 HA -0.02 -0.09 0.17 -0.75 4.52 3.83 1hcpA7 MET 1 HB2 -0.02 0.00 -0.08 -0.04 2.15 2.01 1hcpA7 MET 1 HB3 -0.08 -0.01 -0.03 -0.04 2.03 1.86 1hcpA7 MET 1 HG2 0.05 0.00 0.01 -0.04 2.63 2.65 1hcpA7 MET 1 HG3 0.18 -0.02 -0.02 -0.04 2.56 2.65 1hcpA7 MET 1 HE3 0.11 -0.00 -0.03 -0.04 2.10 2.14 1hcpA7 LYS 2 H -0.08 0.08 0.03 -0.55 8.42 7.89 1hcpA7 LYS 2 HA -0.05 0.15 0.66 -0.75 4.32 4.33 1hcpA7 LYS 2 HB2 -0.03 -0.13 0.06 -0.04 1.87 1.73 1hcpA7 LYS 2 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 1hcpA7 LYS 2 HG2 -0.02 0.17 0.05 -0.04 1.46 1.62 1hcpA7 LYS 2 HG3 -0.02 -0.02 -0.57 -0.04 1.46 0.81 1hcpA7 LYS 2 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1hcpA7 LYS 2 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1hcpA7 LYS 2 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1hcpA7 LYS 2 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1hcpA7 GLU 3 H -0.07 0.06 0.13 -0.55 8.60 8.17 1hcpA7 GLU 3 HA -0.06 0.12 0.62 -0.75 4.29 4.21 1hcpA7 GLU 3 HB2 -0.03 0.10 0.04 -0.04 2.09 2.16 1hcpA7 GLU 3 HB3 -0.02 0.01 0.09 -0.04 1.99 2.02 1hcpA7 GLU 3 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 1hcpA7 GLU 3 HG3 -0.04 -0.05 0.10 -0.04 2.34 2.32 1hcpA7 THR 4 H -0.06 0.08 0.15 -0.55 8.28 7.90 1hcpA7 THR 4 HA -0.35 0.04 0.46 -0.75 4.39 3.79 1hcpA7 THR 4 HB 0.13 -0.04 0.13 -0.04 4.32 4.50 1hcpA7 THR 4 HG23 -0.02 0.07 -0.01 -0.04 1.22 1.21 1hcpA7 ARG 5 H -0.79 0.08 0.17 -0.55 8.46 7.36 1hcpA7 ARG 5 HA -0.86 0.19 0.72 -0.75 4.34 3.64 1hcpA7 ARG 5 HB2 -1.27 -0.03 -0.01 -0.04 1.90 0.55 1hcpA7 ARG 5 HB3 -0.52 -0.02 0.14 -0.04 1.80 1.36 1hcpA7 ARG 5 HG2 -0.94 0.05 0.01 -0.04 1.67 0.75 1hcpA7 ARG 5 HG3 -2.00 -0.01 -0.01 -0.04 1.67 -0.39 1hcpA7 ARG 5 HD2 -0.15 -0.01 -0.00 -0.04 3.22 3.01 1hcpA7 ARG 5 HD3 -0.33 0.05 -0.14 -0.04 3.22 2.75 1hcpA7 TYR 6 H -0.17 0.25 0.13 -0.55 8.29 7.94 1hcpA7 TYR 6 HA -0.03 -0.10 0.41 -0.75 4.56 4.08 1hcpA7 TYR 6 HB2 -0.11 0.17 -0.20 -0.04 3.06 2.89 1hcpA7 TYR 6 HB3 -0.23 -0.29 -0.12 -0.04 2.98 2.29 1hcpA7 TYR 6 HD2 -0.43 -0.08 -0.10 -0.04 7.15 6.51 1hcpA7 TYR 6 HE2 -0.12 -0.05 -0.06 -0.04 6.85 6.58 1hcpA7 CYS 7 H 0.14 0.29 0.07 -0.55 8.50 8.44 1hcpA7 CYS 7 HA 0.13 0.23 0.69 -0.75 4.58 4.87 1hcpA7 CYS 7 HB2 0.10 0.14 0.23 -0.04 2.97 3.39 1hcpA7 CYS 7 HB3 0.06 -0.00 -0.12 -0.04 2.97 2.87 1hcpA7 ALA 8 H 0.08 0.07 0.16 -0.55 8.40 8.16 1hcpA7 ALA 8 HA 0.08 0.13 0.33 -0.75 4.34 4.12 1hcpA7 ALA 8 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1hcpA7 VAL 9 H 0.03 -0.29 -0.57 -0.55 8.24 6.87 1hcpA7 VAL 9 HA 0.01 0.23 0.58 -0.75 4.13 4.19 1hcpA7 VAL 9 HB 0.00 -0.18 -0.13 -0.04 2.12 1.77 1hcpA7 VAL 9 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 1hcpA7 VAL 9 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1hcpA7 CYS 10 H 0.02 -0.11 0.01 -0.55 8.50 7.86 1hcpA7 CYS 10 HA 0.00 0.06 0.29 -0.75 4.58 4.17 1hcpA7 CYS 10 HB2 0.01 -0.03 0.07 -0.04 2.97 2.98 1hcpA7 CYS 10 HB3 0.02 -0.13 0.18 -0.04 2.97 2.99 1hcpA7 ASN 11 H 0.04 -0.18 -0.01 -0.55 8.53 7.83 1hcpA7 ASN 11 HA 0.01 0.26 0.80 -0.75 4.76 5.08 1hcpA7 ASN 11 HB2 0.04 -0.01 0.01 -0.04 2.88 2.88 1hcpA7 ASN 11 HB3 0.06 -0.19 0.19 -0.04 2.79 2.81 1hcpA7 ASN 11 HD21 0.10 0.06 -0.06 -0.04 7.03 7.09 1hcpA7 ASN 11 HD22 0.09 -0.06 -0.03 -0.04 7.74 7.70 1hcpA7 ASP 12 H 0.07 0.07 0.03 -0.55 8.40 8.03 1hcpA7 ASP 12 HA 0.00 0.22 0.43 -0.75 4.63 4.52 1hcpA7 ASP 12 HB2 -0.09 0.27 -0.32 -0.04 2.71 2.54 1hcpA7 ASP 12 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 1hcpA7 TYR 13 H -0.30 0.21 0.11 -0.55 8.29 7.75 1hcpA7 TYR 13 HA 0.17 0.20 0.44 -0.75 4.56 4.61 1hcpA7 TYR 13 HB2 0.08 -0.06 0.15 -0.04 3.06 3.19 1hcpA7 TYR 13 HB3 0.08 0.11 0.04 -0.04 2.98 3.16 1hcpA7 TYR 13 HD2 0.10 0.01 0.05 -0.04 7.15 7.28 1hcpA7 TYR 13 HE2 0.10 0.01 0.01 -0.04 6.85 6.94 1hcpA7 ALA 14 H 0.17 0.09 0.09 -0.55 8.40 8.20 1hcpA7 ALA 14 HA 0.17 -0.12 0.43 -0.75 4.34 4.07 1hcpA7 ALA 14 HB3 0.22 0.05 -0.47 -0.04 1.41 1.17 1hcpA7 SER 15 H 0.18 -0.08 0.17 -0.55 8.46 8.17 1hcpA7 SER 15 HA 0.12 0.11 0.36 -0.75 4.49 4.32 1hcpA7 SER 15 HB2 0.12 0.07 0.06 -0.04 3.95 4.17 1hcpA7 SER 15 HB3 0.12 -0.07 0.18 -0.04 3.93 4.11 1hcpA7 GLY 16 H 0.11 0.12 -0.47 -0.55 8.43 7.65 1hcpA7 GLY 16 HA2 0.33 0.08 0.21 -0.51 4.01 4.12 1hcpA7 GLY 16 HA3 -0.00 0.09 0.39 -0.51 4.01 3.98 1hcpA7 TYR 17 H -0.26 0.13 0.11 -0.55 8.29 7.72 1hcpA7 TYR 17 HA -0.92 0.21 0.74 -0.75 4.56 3.83 1hcpA7 TYR 17 HB2 -1.08 -0.02 0.07 -0.04 3.06 1.99 1hcpA7 TYR 17 HB3 -0.49 -0.00 -0.02 -0.04 2.98 2.43 1hcpA7 TYR 17 HD2 -1.59 -0.05 -0.26 -0.04 7.15 5.21 1hcpA7 TYR 17 HE2 -0.41 0.03 -0.22 -0.04 6.85 6.21 1hcpA7 HIS 18 H -0.96 0.71 0.38 -0.55 8.41 7.99 1hcpA7 HIS 18 HA -0.36 0.14 0.76 -0.75 4.63 4.41 1hcpA7 HIS 18 HB2 -0.28 -0.13 0.06 -0.04 3.26 2.87 1hcpA7 HIS 18 HB3 -0.47 0.00 -0.03 -0.04 3.20 2.65 1hcpA7 HIS 18 HD2 -0.18 0.08 0.03 -0.04 6.97 6.85 1hcpA7 HIS 18 HE1 0.00 -0.21 -0.15 -0.04 7.75 7.34 1hcpA7 TYR 19 H -0.25 0.17 0.06 -0.55 8.29 7.72 1hcpA7 TYR 19 HA -0.03 0.07 0.38 -0.75 4.56 4.23 1hcpA7 TYR 19 HB2 -0.07 -0.07 -0.20 -0.04 3.06 2.69 1hcpA7 TYR 19 HB3 -0.00 0.39 -0.20 -0.04 2.98 3.13 1hcpA7 TYR 19 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.11 1hcpA7 TYR 19 HE2 0.16 -0.02 -0.01 -0.04 6.85 6.94 1hcpA7 GLY 20 H -0.14 0.32 0.49 -0.55 8.43 8.56 1hcpA7 GLY 20 HA2 -0.05 0.06 0.53 -0.51 4.01 4.04 1hcpA7 GLY 20 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 1hcpA7 VAL 21 H -1.05 0.34 0.22 -0.55 8.24 7.21 1hcpA7 VAL 21 HA -0.11 0.17 0.57 -0.75 4.13 4.01 1hcpA7 VAL 21 HB -0.02 -0.16 0.09 -0.04 2.12 1.99 1hcpA7 VAL 21 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 1hcpA7 VAL 21 HG23 -0.15 -0.07 -0.11 -0.04 0.95 0.58 1hcpA7 TRP 22 H 0.17 0.24 0.09 -0.55 7.97 7.93 1hcpA7 TRP 22 HA -0.06 0.25 0.76 -0.75 4.62 4.82 1hcpA7 TRP 22 HB2 -0.00 0.09 0.18 -0.04 3.23 3.46 1hcpA7 TRP 22 HB3 -0.02 -0.03 -0.08 -0.04 3.23 3.06 1hcpA7 TRP 22 HD1 0.09 0.04 0.01 -0.04 7.22 7.32 1hcpA7 TRP 22 HE1 -0.00 0.07 -0.07 -0.04 10.20 10.16 1hcpA7 TRP 22 HE3 0.00 0.03 -0.30 -0.04 7.59 7.27 1hcpA7 TRP 22 HZ2 -0.16 0.06 -0.06 -0.04 7.44 7.24 1hcpA7 TRP 22 HZ3 -0.01 0.00 -0.10 -0.04 7.13 6.98 1hcpA7 TRP 22 HH2 -0.06 0.04 -0.04 -0.04 7.19 7.08 1hcpA7 SER 23 H -0.09 0.32 0.00 -0.55 8.46 8.15 1hcpA7 SER 23 HA 0.12 -0.01 0.91 -0.75 4.49 4.76 1hcpA7 SER 23 HB2 0.10 0.01 -0.00 -0.04 3.95 4.02 1hcpA7 SER 23 HB3 0.04 -0.05 0.07 -0.04 3.93 3.95 1hcpA7 CYS 24 H 0.12 0.04 0.23 -0.55 8.50 8.34 1hcpA7 CYS 24 HA 0.18 -0.09 0.65 -0.75 4.58 4.56 1hcpA7 CYS 24 HB2 0.10 0.07 0.20 -0.04 2.97 3.30 1hcpA7 CYS 24 HB3 0.11 0.12 0.18 -0.04 2.97 3.34 1hcpA7 GLU 25 H 0.11 0.18 0.22 -0.55 8.60 8.55 1hcpA7 GLU 25 HA -0.11 0.15 0.38 -0.75 4.29 3.95 1hcpA7 GLU 25 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1hcpA7 GLU 25 HB3 -0.01 0.09 0.02 -0.04 1.99 2.05 1hcpA7 GLU 25 HG2 0.06 0.08 0.03 -0.04 2.34 2.47 1hcpA7 GLU 25 HG3 0.10 -0.10 0.17 -0.04 2.34 2.47 1hcpA7 GLY 26 H 0.05 0.07 -0.09 -0.55 8.43 7.91 1hcpA7 GLY 26 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 1hcpA7 GLY 26 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1hcpA7 CYS 27 H 0.07 0.02 -0.38 -0.55 8.50 7.67 1hcpA7 CYS 27 HA 0.20 0.07 0.44 -0.75 4.58 4.53 1hcpA7 CYS 27 HB2 0.08 0.08 0.17 -0.04 2.97 3.25 1hcpA7 CYS 27 HB3 0.09 0.08 0.02 -0.04 2.97 3.12 1hcpA7 LYS 28 H 0.04 0.30 -0.02 -0.55 8.42 8.20 1hcpA7 LYS 28 HA 0.22 -0.02 0.27 -0.75 4.32 4.04 1hcpA7 LYS 28 HB2 -0.26 0.01 0.03 -0.04 1.87 1.61 1hcpA7 LYS 28 HB3 -0.26 0.06 0.02 -0.04 1.79 1.58 1hcpA7 LYS 28 HG2 -0.14 0.01 -0.09 -0.04 1.46 1.20 1hcpA7 LYS 28 HG3 -0.45 -0.03 -0.04 -0.04 1.46 0.90 1hcpA7 LYS 28 HD2 -1.00 0.01 -0.06 -0.04 1.69 0.59 1hcpA7 LYS 28 HD3 -0.45 0.01 -0.09 -0.04 1.68 1.11 1hcpA7 LYS 28 HE2 -0.24 0.02 -0.05 -0.04 2.99 2.68 1hcpA7 LYS 28 HE3 -0.78 -0.02 -0.02 -0.04 2.99 2.13 1hcpA7 ALA 29 H 0.02 0.58 -0.61 -0.55 8.40 7.85 1hcpA7 ALA 29 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1hcpA7 ALA 29 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1hcpA7 PHE 30 H 0.21 0.59 0.14 -0.55 8.34 8.73 1hcpA7 PHE 30 HA 0.03 0.06 0.51 -0.75 4.62 4.46 1hcpA7 PHE 30 HB2 0.04 0.01 0.22 -0.04 3.15 3.38 1hcpA7 PHE 30 HB3 0.07 0.02 0.33 -0.04 3.06 3.43 1hcpA7 PHE 30 HD2 0.07 0.01 -0.04 -0.04 7.28 7.28 1hcpA7 PHE 30 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 1hcpA7 PHE 30 HZ 0.26 0.09 -0.04 -0.04 7.32 7.59 1hcpA7 PHE 31 H 0.26 0.71 0.03 -0.55 8.34 8.79 1hcpA7 PHE 31 HA -0.60 -0.02 0.32 -0.75 4.62 3.57 1hcpA7 PHE 31 HB2 0.03 -0.07 -0.06 -0.04 3.15 3.01 1hcpA7 PHE 31 HB3 0.02 0.03 -0.12 -0.04 3.06 2.95 1hcpA7 PHE 31 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.16 1hcpA7 PHE 31 HE2 -0.54 0.04 -0.16 -0.04 7.38 6.68 1hcpA7 PHE 31 HZ 0.02 -0.09 -0.01 -0.04 7.32 7.20 1hcpA7 LYS 32 H -0.03 0.60 -0.45 -0.55 8.42 7.99 1hcpA7 LYS 32 HA -0.35 -0.02 0.48 -0.75 4.32 3.67 1hcpA7 LYS 32 HB2 0.07 0.08 0.14 -0.04 1.87 2.12 1hcpA7 LYS 32 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 1hcpA7 LYS 32 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.32 1hcpA7 LYS 32 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 1hcpA7 LYS 32 HD2 0.10 -0.03 -0.02 -0.04 1.69 1.71 1hcpA7 LYS 32 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1hcpA7 LYS 32 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1hcpA7 LYS 32 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.08 1hcpA7 ARG 33 H -0.13 0.53 -0.04 -0.55 8.46 8.27 1hcpA7 ARG 33 HA -0.08 -0.01 0.40 -0.75 4.34 3.89 1hcpA7 ARG 33 HB2 -0.03 0.05 0.22 -0.04 1.90 2.10 1hcpA7 ARG 33 HB3 -0.07 0.03 0.14 -0.04 1.80 1.86 1hcpA7 ARG 33 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1hcpA7 ARG 33 HG3 -0.02 0.02 0.13 -0.04 1.67 1.75 1hcpA7 ARG 33 HD2 -0.02 -0.01 0.06 -0.04 3.22 3.21 1hcpA7 ARG 33 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 1hcpA7 SER 34 H -0.38 0.08 -1.07 -0.55 8.46 6.55 1hcpA7 SER 34 HA -0.02 0.11 0.84 -0.75 4.49 4.66 1hcpA7 SER 34 HB2 -0.90 -0.00 0.06 -0.04 3.95 3.06 1hcpA7 SER 34 HB3 -0.17 0.00 -0.01 -0.04 3.93 3.72 1hcpA7 ILE 35 H -0.62 0.44 0.25 -0.55 8.25 7.76 1hcpA7 ILE 35 HA -0.35 -0.13 0.29 -0.75 4.18 3.24 1hcpA7 ILE 35 HB -0.22 0.12 0.00 -0.04 1.89 1.76 1hcpA7 ILE 35 HG12 -0.53 0.23 0.08 -0.04 1.49 1.23 1hcpA7 ILE 35 HG13 -0.42 -0.07 0.04 -0.04 1.21 0.73 1hcpA7 ILE 35 HG23 -0.13 -0.08 0.13 -0.04 0.93 0.80 1hcpA7 ILE 35 HD13 -1.81 -0.13 -0.09 -0.04 0.88 -1.19 1hcpA7 GLN 36 H 0.01 -0.06 0.10 -0.55 8.47 7.97 1hcpA7 GLN 36 HA -0.04 -0.13 0.40 -0.75 4.36 3.84 1hcpA7 GLN 36 HB2 -0.04 0.31 -0.07 -0.04 2.15 2.31 1hcpA7 GLN 36 HB3 -0.01 -0.08 -0.03 -0.04 2.02 1.87 1hcpA7 GLN 36 HG2 -0.04 -0.12 -0.02 -0.04 2.40 2.18 1hcpA7 GLN 36 HG3 -0.07 0.17 -0.38 -0.04 2.39 2.07 1hcpA7 GLN 36 HE21 -0.01 -0.07 0.00 -0.04 6.97 6.84 1hcpA7 GLN 36 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1hcpA7 GLY 37 H -0.09 0.03 0.09 -0.55 8.43 7.92 1hcpA7 GLY 37 HA2 -0.10 0.16 0.57 -0.51 4.01 4.12 1hcpA7 GLY 37 HA3 -0.30 -0.03 0.30 -0.51 4.01 3.46 1hcpA7 HIS 38 H -0.16 -0.01 0.10 -0.55 8.41 7.80 1hcpA7 HIS 38 HA 0.00 0.04 0.49 -0.75 4.63 4.42 1hcpA7 HIS 38 HB2 -0.01 -0.01 0.20 -0.04 3.26 3.40 1hcpA7 HIS 38 HB3 0.00 0.03 0.05 -0.04 3.20 3.23 1hcpA7 HIS 38 HD2 -0.04 -0.04 0.10 -0.04 6.97 6.94 1hcpA7 HIS 38 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 1hcpA7 ASN 39 H 0.08 0.28 0.28 -0.55 8.53 8.62 1hcpA7 ASN 39 HA 0.13 -0.02 0.37 -0.75 4.76 4.48 1hcpA7 ASN 39 HB2 0.33 -0.01 -0.04 -0.04 2.88 3.12 1hcpA7 ASN 39 HB3 0.12 0.15 -0.02 -0.04 2.79 3.00 1hcpA7 ASN 39 HD21 -0.60 0.28 -0.20 -0.04 7.03 6.47 1hcpA7 ASN 39 HD22 0.01 0.03 -0.20 -0.04 7.74 7.55 1hcpA7 ASP 40 H 0.14 0.13 0.11 -0.55 8.40 8.22 1hcpA7 ASP 40 HA 0.12 -0.00 0.49 -0.75 4.63 4.48 1hcpA7 ASP 40 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1hcpA7 ASP 40 HB3 0.04 0.00 0.13 -0.04 2.70 2.83 1hcpA7 TYR 41 H 0.17 0.19 0.27 -0.55 8.29 8.38 1hcpA7 TYR 41 HA 0.06 0.05 0.69 -0.75 4.56 4.61 1hcpA7 TYR 41 HB2 0.06 0.17 0.03 -0.04 3.06 3.28 1hcpA7 TYR 41 HB3 0.08 -0.19 -0.04 -0.04 2.98 2.79 1hcpA7 TYR 41 HD2 0.11 -0.18 -0.72 -0.04 7.15 6.32 1hcpA7 TYR 41 HE2 0.09 -0.07 -0.13 -0.04 6.85 6.70 1hcpA7 MET 42 H 0.03 0.23 0.20 -0.55 8.47 8.38 1hcpA7 MET 42 HA 0.07 0.13 0.79 -0.75 4.52 4.76 1hcpA7 MET 42 HB2 0.03 -0.00 -0.22 -0.04 2.15 1.92 1hcpA7 MET 42 HB3 0.02 0.04 -0.07 -0.04 2.03 1.98 1hcpA7 MET 42 HG2 0.03 -0.18 0.21 -0.04 2.63 2.66 1hcpA7 MET 42 HG3 0.04 0.11 0.13 -0.04 2.56 2.79 1hcpA7 MET 42 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 1hcpA7 CYS 43 H 0.04 0.16 0.24 -0.55 8.50 8.39 1hcpA7 CYS 43 HA 0.00 0.24 0.95 -0.75 4.58 5.02 1hcpA7 CYS 43 HB2 0.02 -0.06 0.04 -0.04 2.97 2.93 1hcpA7 CYS 43 HB3 0.03 -0.02 0.15 -0.04 2.97 3.09 1hcpA7 PRO 44 HA -0.00 0.15 0.33 -0.51 4.44 4.41 1hcpA7 PRO 44 HB2 -0.01 0.08 0.11 -0.04 2.28 2.42 1hcpA7 PRO 44 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 1hcpA7 PRO 44 HG2 -0.02 0.05 -0.02 -0.04 2.03 2.00 1hcpA7 PRO 44 HG3 -0.02 0.01 -0.04 -0.04 2.03 1.94 1hcpA7 PRO 44 HD2 -0.01 -0.02 0.14 -0.04 3.68 3.75 1hcpA7 PRO 44 HD3 -0.02 0.40 0.05 -0.04 3.65 4.04 1hcpA7 ALA 45 H 0.01 -0.09 -1.09 -0.55 8.40 6.68 1hcpA7 ALA 45 HA 0.00 0.21 0.56 -0.75 4.34 4.36 1hcpA7 ALA 45 HB3 0.00 -0.01 -0.24 -0.04 1.41 1.13 1hcpA7 THR 46 H 0.01 -0.27 0.04 -0.55 8.28 7.51 1hcpA7 THR 46 HA 0.02 -0.14 0.44 -0.75 4.39 3.96 1hcpA7 THR 46 HB 0.01 0.18 -0.43 -0.04 4.32 4.04 1hcpA7 THR 46 HG23 0.02 0.01 0.15 -0.04 1.22 1.35 1hcpA7 ASN 47 H 0.02 -0.16 -0.17 -0.55 8.53 7.67 1hcpA7 ASN 47 HA 0.01 0.12 0.43 -0.75 4.76 4.57 1hcpA7 ASN 47 HB2 0.01 -0.06 -0.30 -0.04 2.88 2.49 1hcpA7 ASN 47 HB3 0.01 0.02 0.15 -0.04 2.79 2.92 1hcpA7 ASN 47 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.84 1hcpA7 ASN 47 HD22 0.01 -0.06 0.01 -0.04 7.74 7.66 1hcpA7 GLN 48 H 0.02 -0.09 0.03 -0.55 8.47 7.88 1hcpA7 GLN 48 HA 0.02 -0.08 0.37 -0.75 4.36 3.91 1hcpA7 GLN 48 HB2 0.02 -0.03 -0.17 -0.04 2.15 1.93 1hcpA7 GLN 48 HB3 0.01 0.24 0.12 -0.04 2.02 2.35 1hcpA7 GLN 48 HG2 0.02 0.04 -0.07 -0.04 2.40 2.34 1hcpA7 GLN 48 HG3 0.01 -0.00 -0.22 -0.04 2.39 2.14 1hcpA7 GLN 48 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1hcpA7 GLN 48 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 1hcpA7 CYS 49 H 0.01 0.09 0.08 -0.55 8.50 8.13 1hcpA7 CYS 49 HA 0.00 0.18 0.72 -0.75 4.58 4.73 1hcpA7 CYS 49 HB2 0.00 0.06 -0.01 -0.04 2.97 2.98 1hcpA7 CYS 49 HB3 0.00 -0.11 -0.42 -0.04 2.97 2.40 1hcpA7 THR 50 H 0.00 0.13 0.09 -0.55 8.28 7.95 1hcpA7 THR 50 HA -0.00 0.05 0.30 -0.75 4.39 3.98 1hcpA7 THR 50 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 1hcpA7 THR 50 HG23 -0.01 0.07 0.11 -0.04 1.22 1.35 1hcpA7 ILE 51 H -0.01 0.27 0.17 -0.55 8.25 8.13 1hcpA7 ILE 51 HA -0.02 0.10 0.60 -0.75 4.18 4.12 1hcpA7 ILE 51 HB -0.02 0.07 -0.29 -0.04 1.89 1.61 1hcpA7 ILE 51 HG12 -0.03 -0.11 -0.06 -0.04 1.49 1.25 1hcpA7 ILE 51 HG13 -0.04 0.03 0.08 -0.04 1.21 1.23 1hcpA7 ILE 51 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1hcpA7 ILE 51 HD13 -0.07 -0.04 -0.03 -0.04 0.88 0.70 1hcpA7 ASP 52 H -0.02 -0.02 -0.00 -0.55 8.40 7.81 1hcpA7 ASP 52 HA -0.01 0.51 0.96 -0.75 4.63 5.34 1hcpA7 ASP 52 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 1hcpA7 ASP 52 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 1hcpA7 LYS 53 H -0.01 0.24 0.15 -0.55 8.42 8.25 1hcpA7 LYS 53 HA -0.00 -0.02 0.56 -0.75 4.32 4.10 1hcpA7 LYS 53 HB2 0.02 0.12 -0.34 -0.04 1.87 1.63 1hcpA7 LYS 53 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 1hcpA7 LYS 53 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 1hcpA7 LYS 53 HG3 0.03 -0.10 0.02 -0.04 1.46 1.37 1hcpA7 LYS 53 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1hcpA7 LYS 53 HD3 0.03 0.06 -0.07 -0.04 1.68 1.65 1hcpA7 LYS 53 HE2 0.05 0.04 -0.01 -0.04 2.99 3.02 1hcpA7 LYS 53 HE3 0.03 0.07 -0.03 -0.04 2.99 3.02 1hcpA7 ASN 54 H -0.01 0.10 -0.05 -0.55 8.53 8.02 1hcpA7 ASN 54 HA -0.01 0.21 0.59 -0.75 4.76 4.80 1hcpA7 ASN 54 HB2 -0.04 -0.18 -0.04 -0.04 2.88 2.57 1hcpA7 ASN 54 HB3 -0.03 0.04 0.02 -0.04 2.79 2.79 1hcpA7 ASN 54 HD21 -0.01 -0.03 0.17 -0.04 7.03 7.12 1hcpA7 ASN 54 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 1hcpA7 ARG 55 H -0.04 0.04 -0.06 -0.55 8.46 7.85 1hcpA7 ARG 55 HA 0.01 0.13 0.52 -0.75 4.34 4.24 1hcpA7 ARG 55 HB2 0.00 0.08 0.07 -0.04 1.90 2.01 1hcpA7 ARG 55 HB3 0.00 0.22 0.07 -0.04 1.80 2.04 1hcpA7 ARG 55 HG2 -0.01 0.07 -0.47 -0.04 1.67 1.22 1hcpA7 ARG 55 HG3 -0.03 -0.26 0.02 -0.04 1.67 1.36 1hcpA7 ARG 55 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1hcpA7 ARG 55 HD3 -0.00 0.11 -0.05 -0.04 3.22 3.24 1hcpA7 ARG 56 H -0.02 0.15 0.08 -0.55 8.46 8.11 1hcpA7 ARG 56 HA -0.15 0.04 0.41 -0.75 4.34 3.88 1hcpA7 ARG 56 HB2 0.18 0.06 0.20 -0.04 1.90 2.29 1hcpA7 ARG 56 HB3 0.10 0.18 -0.12 -0.04 1.80 1.92 1hcpA7 ARG 56 HG2 0.03 -0.12 -0.16 -0.04 1.67 1.37 1hcpA7 ARG 56 HG3 0.04 0.05 -0.07 -0.04 1.67 1.65 1hcpA7 ARG 56 HD2 0.08 0.07 -0.03 -0.04 3.22 3.29 1hcpA7 ARG 56 HD3 0.06 -0.00 -0.11 -0.04 3.22 3.13 1hcpA7 LYS 57 H -0.07 -0.02 -0.01 -0.55 8.42 7.77 1hcpA7 LYS 57 HA -0.04 0.25 0.72 -0.75 4.32 4.48 1hcpA7 LYS 57 HB2 -0.01 0.05 -0.15 -0.04 1.87 1.71 1hcpA7 LYS 57 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.87 1hcpA7 LYS 57 HG2 -0.02 -0.00 0.10 -0.04 1.46 1.50 1hcpA7 LYS 57 HG3 -0.02 0.07 0.09 -0.04 1.46 1.56 1hcpA7 LYS 57 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1hcpA7 LYS 57 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 1hcpA7 LYS 57 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1hcpA7 LYS 57 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 1hcpA7 SER 58 H -0.12 0.10 -0.20 -0.55 8.46 7.69 1hcpA7 SER 58 HA -0.05 0.22 0.53 -0.75 4.49 4.44 1hcpA7 SER 58 HB2 -0.05 0.07 0.12 -0.04 3.95 4.05 1hcpA7 SER 58 HB3 -0.05 0.24 -0.05 -0.04 3.93 4.04 1hcpA7 CYS 59 H -0.09 0.17 0.04 -0.55 8.50 8.07 1hcpA7 CYS 59 HA -0.04 0.15 0.77 -0.75 4.58 4.70 1hcpA7 CYS 59 HB2 -0.07 0.01 0.18 -0.04 2.97 3.05 1hcpA7 CYS 59 HB3 -0.05 -0.09 0.21 -0.04 2.97 3.00 1hcpA7 GLN 60 H -0.08 0.64 -0.06 -0.55 8.47 8.43 1hcpA7 GLN 60 HA -0.64 0.10 0.49 -0.75 4.36 3.56 1hcpA7 GLN 60 HB2 0.00 0.08 0.16 -0.04 2.15 2.35 1hcpA7 GLN 60 HB3 0.31 0.15 -0.02 -0.04 2.02 2.41 1hcpA7 GLN 60 HG2 -0.31 0.06 -0.10 -0.04 2.40 2.02 1hcpA7 GLN 60 HG3 -0.20 -0.33 -0.23 -0.04 2.39 1.60 1hcpA7 GLN 60 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.83 1hcpA7 GLN 60 HE22 -0.05 0.08 0.02 -0.04 7.69 7.70 1hcpA7 ALA 61 H 0.10 0.27 -0.10 -0.55 8.40 8.12 1hcpA7 ALA 61 HA 0.33 0.23 0.35 -0.75 4.34 4.49 1hcpA7 ALA 61 HB3 0.16 0.01 -0.25 -0.04 1.41 1.30 1hcpA7 CYS 62 H 0.04 -0.06 -0.96 -0.55 8.50 6.98 1hcpA7 CYS 62 HA 0.04 0.20 0.70 -0.75 4.58 4.77 1hcpA7 CYS 62 HB2 -0.00 -0.20 0.02 -0.04 2.97 2.75 1hcpA7 CYS 62 HB3 -0.01 0.14 -0.07 -0.04 2.97 2.99 1hcpA7 ARG 63 H -0.04 0.57 -0.01 -0.55 8.46 8.42 1hcpA7 ARG 63 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1hcpA7 ARG 63 HB2 -0.18 0.06 0.16 -0.04 1.90 1.90 1hcpA7 ARG 63 HB3 -0.32 0.05 0.10 -0.04 1.80 1.59 1hcpA7 ARG 63 HG2 0.15 -0.00 -0.08 -0.04 1.67 1.70 1hcpA7 ARG 63 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 1hcpA7 ARG 63 HD2 -0.16 -0.06 -0.07 -0.04 3.22 2.89 1hcpA7 ARG 63 HD3 -0.28 0.07 -0.04 -0.04 3.22 2.92 1hcpA7 LEU 64 H 0.20 0.42 -0.40 -0.55 8.37 8.05 1hcpA7 LEU 64 HA 0.17 0.03 0.42 -0.75 4.35 4.22 1hcpA7 LEU 64 HB2 0.47 0.12 0.06 -0.04 1.64 2.25 1hcpA7 LEU 64 HB3 0.14 -0.13 0.06 -0.04 1.64 1.67 1hcpA7 LEU 64 HG -0.63 -0.08 -0.36 -0.04 1.64 0.53 1hcpA7 LEU 64 HD13 -0.35 0.01 -0.06 -0.04 0.93 0.48 1hcpA7 LEU 64 HD23 -0.36 0.09 -0.10 -0.04 0.89 0.47 1hcpA7 ARG 65 H 0.07 0.26 -0.35 -0.55 8.46 7.89 1hcpA7 ARG 65 HA 0.19 0.04 0.29 -0.75 4.34 4.10 1hcpA7 ARG 65 HB2 0.06 0.09 0.22 -0.04 1.90 2.23 1hcpA7 ARG 65 HB3 0.06 -0.01 -0.05 -0.04 1.80 1.76 1hcpA7 ARG 65 HG2 0.12 -0.03 0.07 -0.04 1.67 1.79 1hcpA7 ARG 65 HG3 0.07 0.01 0.10 -0.04 1.67 1.81 1hcpA7 ARG 65 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 1hcpA7 ARG 65 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.22 1hcpA7 LYS 66 H 0.02 0.57 -0.67 -0.55 8.42 7.78 1hcpA7 LYS 66 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1hcpA7 LYS 66 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1hcpA7 LYS 66 HB3 -0.01 -0.08 -0.06 -0.04 1.79 1.60 1hcpA7 LYS 66 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1hcpA7 LYS 66 HG3 0.00 -0.11 -0.18 -0.04 1.46 1.13 1hcpA7 LYS 66 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.54 1hcpA7 LYS 66 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1hcpA7 LYS 66 HE2 0.01 0.01 -0.17 -0.04 2.99 2.79 1hcpA7 LYS 66 HE3 0.00 -0.09 -0.10 -0.04 2.99 2.76 1hcpA7 CYS 67 H -0.07 0.58 -0.14 -0.55 8.50 8.32 1hcpA7 CYS 67 HA -0.25 -0.07 0.34 -0.75 4.58 3.85 1hcpA7 CYS 67 HB2 -0.19 0.20 0.33 -0.04 2.97 3.28 1hcpA7 CYS 67 HB3 -0.96 -0.01 0.01 -0.04 2.97 1.97 1hcpA7 TYR 68 H -0.15 0.76 -0.25 -0.55 8.29 8.10 1hcpA7 TYR 68 HA -0.07 -0.07 0.51 -0.75 4.56 4.18 1hcpA7 TYR 68 HB2 -0.01 0.15 0.05 -0.04 3.06 3.20 1hcpA7 TYR 68 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.91 1hcpA7 TYR 68 HD2 0.07 -0.04 -0.12 -0.04 7.15 7.02 1hcpA7 TYR 68 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 1hcpA7 GLU 69 H 0.04 0.38 -0.48 -0.55 8.60 7.99 1hcpA7 GLU 69 HA 0.04 0.04 0.50 -0.75 4.29 4.11 1hcpA7 GLU 69 HB2 0.03 0.11 0.18 -0.04 2.09 2.36 1hcpA7 GLU 69 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1hcpA7 GLU 69 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1hcpA7 GLU 69 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 1hcpA7 VAL 70 H -0.04 0.49 -0.23 -0.55 8.24 7.91 1hcpA7 VAL 70 HA -0.01 0.04 0.37 -0.75 4.13 3.78 1hcpA7 VAL 70 HB -0.14 0.14 0.10 -0.04 2.12 2.18 1hcpA7 VAL 70 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 1hcpA7 VAL 70 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 1hcpA7 GLY 71 H -0.01 0.14 -1.09 -0.55 8.43 6.92 1hcpA7 GLY 71 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1hcpA7 GLY 71 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1hcpA7 MET 72 H -0.07 0.16 -0.11 -0.55 8.47 7.91 1hcpA7 MET 72 HA -0.01 0.20 0.54 -0.75 4.52 4.50 1hcpA7 MET 72 HB2 -0.28 0.04 0.02 -0.04 2.15 1.89 1hcpA7 MET 72 HB3 0.00 -0.04 -0.18 -0.04 2.03 1.77 1hcpA7 MET 72 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.57 1hcpA7 MET 72 HG3 -0.07 0.04 -0.15 -0.04 2.56 2.33 1hcpA7 MET 72 HE3 -0.21 -0.03 -0.08 -0.04 2.10 1.74 1hcpA7 MET 73 H 0.00 -0.01 -0.05 -0.55 8.47 7.87 1hcpA7 MET 73 HA 0.24 -0.12 0.35 -0.75 4.52 4.24 1hcpA7 MET 73 HB2 -0.01 0.39 0.17 -0.04 2.15 2.66 1hcpA7 MET 73 HB3 0.00 -0.11 0.01 -0.04 2.03 1.89 1hcpA7 MET 73 HG2 0.01 -0.01 -0.15 -0.04 2.63 2.44 1hcpA7 MET 73 HG3 0.08 -0.12 -0.26 -0.04 2.56 2.22 1hcpA7 MET 73 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.97 1hcpA7 LYS 74 H -0.09 0.08 0.06 -0.55 8.42 7.92 1hcpA7 LYS 74 HA -1.89 0.00 0.27 -0.75 4.32 1.94 1hcpA7 LYS 74 HB2 -0.26 0.05 -0.04 -0.04 1.87 1.58 1hcpA7 LYS 74 HB3 -0.41 0.03 0.10 -0.04 1.79 1.47 1hcpA7 LYS 74 HG2 -0.15 -0.08 0.10 -0.04 1.46 1.29 1hcpA7 LYS 74 HG3 -0.15 -0.05 -0.04 -0.04 1.46 1.19 1hcpA7 LYS 74 HD2 -0.10 0.04 -0.04 -0.04 1.69 1.54 1hcpA7 LYS 74 HD3 -0.16 0.06 0.01 -0.04 1.68 1.55 1hcpA7 LYS 74 HE2 -0.09 -0.07 0.04 -0.04 2.99 2.83 1hcpA7 LYS 74 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 1hcpA7 GLY 75 H -0.15 -0.07 -0.60 -0.55 8.43 7.06 1hcpA7 GLY 75 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 1hcpA7 GLY 75 HA3 -0.04 -0.02 0.12 -0.51 4.01 3.57