============================================================================= 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 -4.146 -12.834 -12.932 -99.200 -91.000 TYR 13 0.840 -4.213 -16.321 -8.958 -99.200 -91.000 TYR 17 0.840 -14.319 -6.014 -10.610 -99.200 -91.000 HIS 18 0.900 -12.225 -5.498 -3.130 -99.200 -91.000 TYR 19 0.840 -12.758 1.843 -3.643 -99.200 -91.000 TRP 22 1.040 -11.694 -9.290 -11.597 -99.200 -91.000 TRP6 22 1.020 -12.862 -10.649 -10.127 -99.200 -91.000 PHE 30 1.000 -1.378 2.514 0.701 -99.200 -91.000 PHE 31 1.000 -7.264 3.855 -4.005 -99.200 -91.000 HIS 38 0.900 1.857 16.954 -1.929 -99.200 -91.000 TYR 41 0.840 1.178 6.899 1.438 -99.200 -91.000 TYR 68 0.840 -4.462 8.058 -6.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA23 MET 1 HA 0.01 -0.03 0.13 -0.75 4.52 3.88 1hcpA23 MET 1 HB2 0.01 -0.01 -0.07 -0.04 2.15 2.04 1hcpA23 MET 1 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 1hcpA23 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 1hcpA23 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1hcpA23 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1hcpA23 LYS 2 H 0.02 0.22 0.07 -0.55 8.42 8.18 1hcpA23 LYS 2 HA 0.04 0.02 0.59 -0.75 4.32 4.22 1hcpA23 LYS 2 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1hcpA23 LYS 2 HB3 0.03 -0.02 0.09 -0.04 1.79 1.84 1hcpA23 LYS 2 HG2 0.10 0.21 -0.20 -0.04 1.46 1.53 1hcpA23 LYS 2 HG3 0.09 -0.05 0.05 -0.04 1.46 1.51 1hcpA23 LYS 2 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1hcpA23 LYS 2 HD3 0.20 0.03 -0.05 -0.04 1.68 1.82 1hcpA23 LYS 2 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1hcpA23 LYS 2 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1hcpA23 GLU 3 H 0.05 0.12 0.22 -0.55 8.60 8.45 1hcpA23 GLU 3 HA -0.01 0.13 0.80 -0.75 4.29 4.45 1hcpA23 GLU 3 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1hcpA23 GLU 3 HB3 0.00 -0.08 0.07 -0.04 1.99 1.95 1hcpA23 GLU 3 HG2 0.01 0.05 -0.23 -0.04 2.34 2.12 1hcpA23 GLU 3 HG3 0.02 0.13 -0.05 -0.04 2.34 2.40 1hcpA23 THR 4 H -0.09 0.06 0.09 -0.55 8.28 7.79 1hcpA23 THR 4 HA -0.30 -0.09 0.43 -0.75 4.39 3.68 1hcpA23 THR 4 HB 0.10 0.19 -0.03 -0.04 4.32 4.53 1hcpA23 THR 4 HG23 -0.08 0.05 -0.01 -0.04 1.22 1.13 1hcpA23 ARG 5 H -0.71 0.02 0.12 -0.55 8.46 7.33 1hcpA23 ARG 5 HA -0.71 0.23 0.65 -0.75 4.34 3.76 1hcpA23 ARG 5 HB2 -1.12 -0.05 0.01 -0.04 1.90 0.70 1hcpA23 ARG 5 HB3 -0.16 0.02 0.15 -0.04 1.80 1.76 1hcpA23 ARG 5 HG2 -0.41 -0.09 0.04 -0.04 1.67 1.17 1hcpA23 ARG 5 HG3 0.14 0.02 0.00 -0.04 1.67 1.80 1hcpA23 ARG 5 HD2 -0.07 0.05 -0.08 -0.04 3.22 3.09 1hcpA23 ARG 5 HD3 -0.22 -0.00 -0.57 -0.04 3.22 2.39 1hcpA23 TYR 6 H -0.20 0.24 0.14 -0.55 8.29 7.92 1hcpA23 TYR 6 HA -0.16 -0.05 0.46 -0.75 4.56 4.05 1hcpA23 TYR 6 HB2 -0.16 0.12 -0.23 -0.04 3.06 2.75 1hcpA23 TYR 6 HB3 -0.28 -0.25 -0.20 -0.04 2.98 2.20 1hcpA23 TYR 6 HD2 -0.45 -0.11 -0.12 -0.04 7.15 6.42 1hcpA23 TYR 6 HE2 -0.13 -0.07 -0.04 -0.04 6.85 6.57 1hcpA23 CYS 7 H 0.07 0.57 0.16 -0.55 8.50 8.75 1hcpA23 CYS 7 HA 0.06 0.16 0.68 -0.75 4.58 4.73 1hcpA23 CYS 7 HB2 0.05 0.06 0.25 -0.04 2.97 3.28 1hcpA23 CYS 7 HB3 0.01 0.14 0.00 -0.04 2.97 3.08 1hcpA23 ALA 8 H 0.03 0.22 0.27 -0.55 8.40 8.37 1hcpA23 ALA 8 HA 0.02 0.13 0.33 -0.75 4.34 4.07 1hcpA23 ALA 8 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1hcpA23 VAL 9 H -0.01 -0.32 -1.09 -0.55 8.24 6.28 1hcpA23 VAL 9 HA -0.04 0.29 0.76 -0.75 4.13 4.38 1hcpA23 VAL 9 HB -0.03 -0.22 -0.01 -0.04 2.12 1.82 1hcpA23 VAL 9 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.65 1hcpA23 VAL 9 HG23 -0.08 0.02 -0.26 -0.04 0.95 0.58 1hcpA23 CYS 10 H -0.02 -0.21 -0.02 -0.55 8.50 7.70 1hcpA23 CYS 10 HA -0.05 0.26 0.55 -0.75 4.58 4.58 1hcpA23 CYS 10 HB2 -0.06 -0.12 -0.37 -0.04 2.97 2.37 1hcpA23 CYS 10 HB3 -0.07 -0.02 -0.59 -0.04 2.97 2.24 1hcpA23 ASN 11 H -0.01 -0.21 0.14 -0.55 8.53 7.90 1hcpA23 ASN 11 HA -0.02 0.34 0.54 -0.75 4.76 4.87 1hcpA23 ASN 11 HB2 0.01 0.02 0.21 -0.04 2.88 3.08 1hcpA23 ASN 11 HB3 0.03 -0.18 0.27 -0.04 2.79 2.87 1hcpA23 ASN 11 HD21 0.06 -0.13 0.04 -0.04 7.03 6.95 1hcpA23 ASN 11 HD22 0.07 0.08 -0.03 -0.04 7.74 7.82 1hcpA23 ASP 12 H 0.02 0.04 0.06 -0.55 8.40 7.97 1hcpA23 ASP 12 HA -0.12 0.19 0.41 -0.75 4.63 4.36 1hcpA23 ASP 12 HB2 -0.11 0.27 -0.26 -0.04 2.71 2.58 1hcpA23 ASP 12 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 1hcpA23 TYR 13 H -0.35 0.20 0.12 -0.55 8.29 7.70 1hcpA23 TYR 13 HA 0.04 0.14 0.45 -0.75 4.56 4.43 1hcpA23 TYR 13 HB2 0.01 -0.04 0.13 -0.04 3.06 3.13 1hcpA23 TYR 13 HB3 -0.04 0.09 0.06 -0.04 2.98 3.04 1hcpA23 TYR 13 HD2 0.03 0.00 0.07 -0.04 7.15 7.21 1hcpA23 TYR 13 HE2 0.07 0.02 0.02 -0.04 6.85 6.92 1hcpA23 ALA 14 H 0.05 0.10 0.17 -0.55 8.40 8.18 1hcpA23 ALA 14 HA 0.14 -0.12 0.33 -0.75 4.34 3.92 1hcpA23 ALA 14 HB3 0.22 0.13 -0.39 -0.04 1.41 1.33 1hcpA23 SER 15 H 0.15 -0.02 0.19 -0.55 8.46 8.24 1hcpA23 SER 15 HA 0.12 0.15 0.46 -0.75 4.49 4.47 1hcpA23 SER 15 HB2 0.09 0.05 0.19 -0.04 3.95 4.24 1hcpA23 SER 15 HB3 0.10 -0.05 0.18 -0.04 3.93 4.13 1hcpA23 GLY 16 H 0.19 0.02 -0.74 -0.55 8.43 7.35 1hcpA23 GLY 16 HA2 0.20 0.02 0.27 -0.51 4.01 4.00 1hcpA23 GLY 16 HA3 0.01 0.13 0.45 -0.51 4.01 4.10 1hcpA23 TYR 17 H -0.17 0.11 0.12 -0.55 8.29 7.80 1hcpA23 TYR 17 HA -0.51 0.12 0.71 -0.75 4.56 4.13 1hcpA23 TYR 17 HB2 -0.67 -0.04 0.10 -0.04 3.06 2.41 1hcpA23 TYR 17 HB3 -0.38 0.03 -0.09 -0.04 2.98 2.50 1hcpA23 TYR 17 HD2 -1.58 -0.03 -0.16 -0.04 7.15 5.34 1hcpA23 TYR 17 HE2 -0.88 0.03 -0.33 -0.04 6.85 5.63 1hcpA23 HIS 18 H -0.35 0.61 0.39 -0.55 8.41 8.51 1hcpA23 HIS 18 HA -0.12 0.16 0.75 -0.75 4.63 4.66 1hcpA23 HIS 18 HB2 -0.13 -0.12 0.03 -0.04 3.26 3.01 1hcpA23 HIS 18 HB3 -0.34 0.02 -0.02 -0.04 3.20 2.82 1hcpA23 HIS 18 HD2 -0.03 -0.21 -0.29 -0.04 6.97 6.39 1hcpA23 HIS 18 HE1 0.01 -0.04 -0.18 -0.04 7.75 7.49 1hcpA23 TYR 19 H -0.07 0.18 0.07 -0.55 8.29 7.91 1hcpA23 TYR 19 HA 0.09 0.13 0.40 -0.75 4.56 4.42 1hcpA23 TYR 19 HB2 0.10 -0.07 -0.20 -0.04 3.06 2.85 1hcpA23 TYR 19 HB3 0.11 0.30 -0.14 -0.04 2.98 3.21 1hcpA23 TYR 19 HD2 0.17 0.00 -0.06 -0.04 7.15 7.22 1hcpA23 TYR 19 HE2 0.23 -0.01 -0.02 -0.04 6.85 7.01 1hcpA23 GLY 20 H 0.18 0.36 0.47 -0.55 8.43 8.90 1hcpA23 GLY 20 HA2 0.22 0.03 0.44 -0.51 4.01 4.18 1hcpA23 GLY 20 HA3 0.13 0.11 0.41 -0.51 4.01 4.15 1hcpA23 VAL 21 H -0.16 0.26 0.17 -0.55 8.24 7.96 1hcpA23 VAL 21 HA -0.50 0.13 0.50 -0.75 4.13 3.51 1hcpA23 VAL 21 HB -0.15 -0.11 0.01 -0.04 2.12 1.83 1hcpA23 VAL 21 HG13 -0.01 0.05 -0.00 -0.04 0.97 0.97 1hcpA23 VAL 21 HG23 -0.07 -0.06 -0.18 -0.04 0.95 0.60 1hcpA23 TRP 22 H -0.26 0.25 0.10 -0.55 7.97 7.51 1hcpA23 TRP 22 HA -0.55 0.13 0.58 -0.75 4.62 4.03 1hcpA23 TRP 22 HB2 -0.20 0.06 0.18 -0.04 3.23 3.23 1hcpA23 TRP 22 HB3 -0.15 -0.06 -0.03 -0.04 3.23 2.95 1hcpA23 TRP 22 HD1 -0.03 0.05 0.03 -0.04 7.22 7.23 1hcpA23 TRP 22 HE1 0.15 0.05 -0.02 -0.04 10.20 10.33 1hcpA23 TRP 22 HE3 -0.08 -0.01 -0.22 -0.04 7.59 7.24 1hcpA23 TRP 22 HZ2 0.07 0.03 -0.03 -0.04 7.44 7.46 1hcpA23 TRP 22 HZ3 0.03 0.02 -0.15 -0.04 7.13 6.98 1hcpA23 TRP 22 HH2 0.05 0.03 -0.04 -0.04 7.19 7.18 1hcpA23 SER 23 H -0.18 0.37 0.10 -0.55 8.46 8.20 1hcpA23 SER 23 HA 0.07 -0.03 0.94 -0.75 4.49 4.72 1hcpA23 SER 23 HB2 0.14 0.02 -0.08 -0.04 3.95 3.99 1hcpA23 SER 23 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 1hcpA23 CYS 24 H 0.09 0.03 0.23 -0.55 8.50 8.30 1hcpA23 CYS 24 HA 0.17 0.03 0.65 -0.75 4.58 4.67 1hcpA23 CYS 24 HB2 0.08 0.09 0.18 -0.04 2.97 3.27 1hcpA23 CYS 24 HB3 0.07 0.01 0.22 -0.04 2.97 3.23 1hcpA23 GLU 25 H 0.13 0.16 0.22 -0.55 8.60 8.56 1hcpA23 GLU 25 HA -0.18 0.13 0.34 -0.75 4.29 3.82 1hcpA23 GLU 25 HB2 0.04 -0.06 0.17 -0.04 2.09 2.19 1hcpA23 GLU 25 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1hcpA23 GLU 25 HG2 -0.03 0.08 0.00 -0.04 2.34 2.35 1hcpA23 GLU 25 HG3 0.15 -0.06 0.09 -0.04 2.34 2.47 1hcpA23 GLY 26 H 0.04 0.07 -0.08 -0.55 8.43 7.91 1hcpA23 GLY 26 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 1hcpA23 GLY 26 HA3 0.03 0.19 0.37 -0.51 4.01 4.09 1hcpA23 CYS 27 H 0.05 0.08 -0.59 -0.55 8.50 7.49 1hcpA23 CYS 27 HA 0.13 0.11 0.53 -0.75 4.58 4.59 1hcpA23 CYS 27 HB2 0.06 0.10 0.18 -0.04 2.97 3.27 1hcpA23 CYS 27 HB3 0.07 0.05 -0.03 -0.04 2.97 3.03 1hcpA23 LYS 28 H 0.04 0.36 0.04 -0.55 8.42 8.31 1hcpA23 LYS 28 HA 0.26 -0.01 0.24 -0.75 4.32 4.06 1hcpA23 LYS 28 HB2 -0.22 -0.02 0.01 -0.04 1.87 1.60 1hcpA23 LYS 28 HB3 -0.26 0.08 -0.01 -0.04 1.79 1.55 1hcpA23 LYS 28 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.30 1hcpA23 LYS 28 HG3 -0.46 -0.02 -0.04 -0.04 1.46 0.90 1hcpA23 LYS 28 HD2 -0.79 0.00 -0.06 -0.04 1.69 0.80 1hcpA23 LYS 28 HD3 -0.33 0.02 -0.09 -0.04 1.68 1.24 1hcpA23 LYS 28 HE2 -0.47 0.04 -0.01 -0.04 2.99 2.51 1hcpA23 LYS 28 HE3 -0.76 -0.10 0.01 -0.04 2.99 2.10 1hcpA23 ALA 29 H 0.04 0.30 -1.13 -0.55 8.40 7.07 1hcpA23 ALA 29 HA 0.01 0.06 0.52 -0.75 4.34 4.17 1hcpA23 ALA 29 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1hcpA23 PHE 30 H 0.20 0.46 0.20 -0.55 8.34 8.64 1hcpA23 PHE 30 HA 0.01 0.04 0.49 -0.75 4.62 4.41 1hcpA23 PHE 30 HB2 -0.01 0.08 0.19 -0.04 3.15 3.36 1hcpA23 PHE 30 HB3 0.02 -0.03 0.27 -0.04 3.06 3.28 1hcpA23 PHE 30 HD2 -0.01 -0.01 -0.13 -0.04 7.28 7.09 1hcpA23 PHE 30 HE2 -0.28 -0.05 -0.09 -0.04 7.38 6.93 1hcpA23 PHE 30 HZ -1.06 0.16 0.02 -0.04 7.32 6.40 1hcpA23 PHE 31 H 0.38 0.71 -0.04 -0.55 8.34 8.84 1hcpA23 PHE 31 HA -0.11 0.03 0.21 -0.75 4.62 4.00 1hcpA23 PHE 31 HB2 0.15 -0.06 -0.14 -0.04 3.15 3.05 1hcpA23 PHE 31 HB3 0.12 0.04 -0.17 -0.04 3.06 3.01 1hcpA23 PHE 31 HD2 0.12 0.03 -0.13 -0.04 7.28 7.25 1hcpA23 PHE 31 HE2 -0.36 0.03 -0.19 -0.04 7.38 6.82 1hcpA23 PHE 31 HZ 0.15 -0.11 -0.03 -0.04 7.32 7.29 1hcpA23 LYS 32 H 0.02 0.30 -0.77 -0.55 8.42 7.41 1hcpA23 LYS 32 HA -0.22 -0.04 0.40 -0.75 4.32 3.71 1hcpA23 LYS 32 HB2 -0.01 0.20 0.28 -0.04 1.87 2.30 1hcpA23 LYS 32 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.66 1hcpA23 LYS 32 HG2 0.13 -0.07 0.06 -0.04 1.46 1.54 1hcpA23 LYS 32 HG3 0.23 -0.02 0.09 -0.04 1.46 1.72 1hcpA23 LYS 32 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.57 1hcpA23 LYS 32 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1hcpA23 LYS 32 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1hcpA23 LYS 32 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1hcpA23 ARG 33 H -0.17 0.44 -0.09 -0.55 8.46 8.09 1hcpA23 ARG 33 HA -0.11 0.06 0.57 -0.75 4.34 4.10 1hcpA23 ARG 33 HB2 -0.08 -0.03 0.14 -0.04 1.90 1.89 1hcpA23 ARG 33 HB3 -0.18 0.07 0.14 -0.04 1.80 1.79 1hcpA23 ARG 33 HG2 -0.07 0.01 0.19 -0.04 1.67 1.77 1hcpA23 ARG 33 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 1hcpA23 ARG 33 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1hcpA23 ARG 33 HD3 -0.08 0.06 -0.25 -0.04 3.22 2.91 1hcpA23 SER 34 H -0.39 0.19 -0.62 -0.55 8.46 7.09 1hcpA23 SER 34 HA -0.09 0.10 0.78 -0.75 4.49 4.53 1hcpA23 SER 34 HB2 -0.60 -0.07 -0.07 -0.04 3.95 3.17 1hcpA23 SER 34 HB3 -0.11 -0.10 0.05 -0.04 3.93 3.73 1hcpA23 ILE 35 H -0.35 0.21 -0.12 -0.55 8.25 7.44 1hcpA23 ILE 35 HA -0.16 -0.10 0.35 -0.75 4.18 3.52 1hcpA23 ILE 35 HB -0.16 0.04 -0.01 -0.04 1.89 1.72 1hcpA23 ILE 35 HG12 -0.44 0.26 0.31 -0.04 1.49 1.58 1hcpA23 ILE 35 HG13 -0.34 -0.08 0.11 -0.04 1.21 0.86 1hcpA23 ILE 35 HG23 -0.06 -0.06 0.12 -0.04 0.93 0.88 1hcpA23 ILE 35 HD13 -1.62 -0.12 -0.11 -0.04 0.88 -1.02 1hcpA23 GLN 36 H 0.19 -0.08 0.11 -0.55 8.47 8.14 1hcpA23 GLN 36 HA 0.02 -0.13 0.41 -0.75 4.36 3.90 1hcpA23 GLN 36 HB2 0.03 0.29 0.26 -0.04 2.15 2.68 1hcpA23 GLN 36 HB3 0.02 -0.05 0.06 -0.04 2.02 2.00 1hcpA23 GLN 36 HG2 -0.02 -0.20 -0.56 -0.04 2.40 1.58 1hcpA23 GLN 36 HG3 -0.02 0.06 -0.19 -0.04 2.39 2.20 1hcpA23 GLN 36 HE21 -0.01 0.05 -0.03 -0.04 6.97 6.93 1hcpA23 GLN 36 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.58 1hcpA23 GLY 37 H -0.01 0.02 0.10 -0.55 8.43 8.00 1hcpA23 GLY 37 HA2 0.19 0.08 0.44 -0.51 4.01 4.21 1hcpA23 GLY 37 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 1hcpA23 HIS 38 H 0.16 0.06 0.15 -0.55 8.41 8.24 1hcpA23 HIS 38 HA 0.04 0.01 0.37 -0.75 4.63 4.29 1hcpA23 HIS 38 HB2 0.01 -0.10 -0.06 -0.04 3.26 3.06 1hcpA23 HIS 38 HB3 -0.00 0.11 0.05 -0.04 3.20 3.32 1hcpA23 HIS 38 HD2 -0.01 0.00 0.06 -0.04 6.97 6.97 1hcpA23 HIS 38 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 1hcpA23 ASN 39 H 0.07 -0.12 -0.28 -0.55 8.53 7.66 1hcpA23 ASN 39 HA -0.12 0.12 0.54 -0.75 4.76 4.54 1hcpA23 ASN 39 HB2 0.13 0.28 0.04 -0.04 2.88 3.29 1hcpA23 ASN 39 HB3 0.09 -0.11 -0.01 -0.04 2.79 2.73 1hcpA23 ASN 39 HD21 -0.05 -0.13 0.13 -0.04 7.03 6.94 1hcpA23 ASN 39 HD22 0.03 0.50 0.06 -0.04 7.74 8.30 1hcpA23 ASP 40 H -0.55 0.11 0.13 -0.55 8.40 7.54 1hcpA23 ASP 40 HA -0.31 0.10 0.38 -0.75 4.63 4.05 1hcpA23 ASP 40 HB2 -0.98 -0.00 0.07 -0.04 2.71 1.75 1hcpA23 ASP 40 HB3 -0.26 -0.13 0.21 -0.04 2.70 2.48 1hcpA23 TYR 41 H -0.14 0.05 0.11 -0.55 8.29 7.76 1hcpA23 TYR 41 HA 0.03 -0.01 0.34 -0.75 4.56 4.17 1hcpA23 TYR 41 HB2 0.05 0.13 0.04 -0.04 3.06 3.24 1hcpA23 TYR 41 HB3 0.06 -0.36 -0.03 -0.04 2.98 2.61 1hcpA23 TYR 41 HD2 0.11 -0.01 -0.16 -0.04 7.15 7.05 1hcpA23 TYR 41 HE2 0.11 0.08 -0.06 -0.04 6.85 6.94 1hcpA23 MET 42 H 0.16 -0.03 0.09 -0.55 8.47 8.14 1hcpA23 MET 42 HA 0.07 -0.01 0.39 -0.75 4.52 4.22 1hcpA23 MET 42 HB2 0.03 -0.01 -0.43 -0.04 2.15 1.70 1hcpA23 MET 42 HB3 0.03 -0.01 -0.13 -0.04 2.03 1.88 1hcpA23 MET 42 HG2 0.02 -0.08 0.09 -0.04 2.63 2.62 1hcpA23 MET 42 HG3 0.00 0.21 0.23 -0.04 2.56 2.96 1hcpA23 MET 42 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 1hcpA23 CYS 43 H 0.05 0.17 0.15 -0.55 8.50 8.32 1hcpA23 CYS 43 HA 0.02 0.21 0.84 -0.75 4.58 4.89 1hcpA23 CYS 43 HB2 0.02 0.05 0.03 -0.04 2.97 3.04 1hcpA23 CYS 43 HB3 0.01 0.15 0.02 -0.04 2.97 3.11 1hcpA23 PRO 44 HA 0.02 -0.00 0.37 -0.51 4.44 4.31 1hcpA23 PRO 44 HB2 0.02 0.08 0.15 -0.04 2.28 2.49 1hcpA23 PRO 44 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1hcpA23 PRO 44 HG2 0.03 0.10 0.11 -0.04 2.03 2.23 1hcpA23 PRO 44 HG3 0.03 0.06 0.09 -0.04 2.03 2.18 1hcpA23 PRO 44 HD2 0.03 0.11 0.19 -0.04 3.68 3.97 1hcpA23 PRO 44 HD3 0.04 0.06 0.23 -0.04 3.65 3.95 1hcpA23 ALA 45 H 0.01 0.06 0.15 -0.55 8.40 8.07 1hcpA23 ALA 45 HA 0.01 0.09 0.48 -0.75 4.34 4.17 1hcpA23 ALA 45 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 1hcpA23 THR 46 H 0.01 0.18 0.16 -0.55 8.28 8.08 1hcpA23 THR 46 HA 0.00 0.10 0.51 -0.75 4.39 4.25 1hcpA23 THR 46 HB 0.01 0.15 -0.46 -0.04 4.32 3.98 1hcpA23 THR 46 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1hcpA23 ASN 47 H 0.00 0.15 0.08 -0.55 8.53 8.21 1hcpA23 ASN 47 HA -0.00 0.15 0.72 -0.75 4.76 4.87 1hcpA23 ASN 47 HB2 0.00 0.04 0.18 -0.04 2.88 3.06 1hcpA23 ASN 47 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.89 1hcpA23 ASN 47 HD21 -0.00 -0.04 0.16 -0.04 7.03 7.11 1hcpA23 ASN 47 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1hcpA23 GLN 48 H -0.00 0.19 -0.00 -0.55 8.47 8.11 1hcpA23 GLN 48 HA 0.00 0.01 0.33 -0.75 4.36 3.95 1hcpA23 GLN 48 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.16 1hcpA23 GLN 48 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1hcpA23 GLN 48 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.37 1hcpA23 GLN 48 HG3 -0.01 -0.18 -0.00 -0.04 2.39 2.16 1hcpA23 GLN 48 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.84 1hcpA23 GLN 48 HE22 -0.02 -0.06 -0.22 -0.04 7.69 7.36 1hcpA23 CYS 49 H -0.01 -0.08 -0.67 -0.55 8.50 7.19 1hcpA23 CYS 49 HA -0.02 -0.07 0.30 -0.75 4.58 4.04 1hcpA23 CYS 49 HB2 -0.04 -0.11 -0.13 -0.04 2.97 2.66 1hcpA23 CYS 49 HB3 -0.02 0.01 -0.02 -0.04 2.97 2.90 1hcpA23 THR 50 H -0.03 0.10 0.06 -0.55 8.28 7.87 1hcpA23 THR 50 HA -0.03 0.18 0.76 -0.75 4.39 4.54 1hcpA23 THR 50 HB -0.03 -0.05 0.08 -0.04 4.32 4.28 1hcpA23 THR 50 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 1hcpA23 ILE 51 H -0.05 0.21 0.12 -0.55 8.25 7.98 1hcpA23 ILE 51 HA -0.07 -0.10 0.54 -0.75 4.18 3.79 1hcpA23 ILE 51 HB -0.06 0.07 0.09 -0.04 1.89 1.94 1hcpA23 ILE 51 HG12 -0.10 -0.04 -0.20 -0.04 1.49 1.11 1hcpA23 ILE 51 HG13 -0.12 -0.00 -0.41 -0.04 1.21 0.64 1hcpA23 ILE 51 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 1hcpA23 ILE 51 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 1hcpA23 ASP 52 H -0.07 -0.24 0.20 -0.55 8.40 7.75 1hcpA23 ASP 52 HA -0.05 0.30 0.58 -0.75 4.63 4.71 1hcpA23 ASP 52 HB2 -0.04 0.11 -0.34 -0.04 2.71 2.40 1hcpA23 ASP 52 HB3 -0.04 -0.11 -0.10 -0.04 2.70 2.41 1hcpA23 LYS 53 H -0.06 -0.16 0.15 -0.55 8.42 7.81 1hcpA23 LYS 53 HA -0.03 0.17 0.34 -0.75 4.32 4.04 1hcpA23 LYS 53 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.82 1hcpA23 LYS 53 HB3 -0.04 -0.07 0.20 -0.04 1.79 1.85 1hcpA23 LYS 53 HG2 -0.05 -0.03 0.15 -0.04 1.46 1.49 1hcpA23 LYS 53 HG3 -0.05 0.00 0.05 -0.04 1.46 1.43 1hcpA23 LYS 53 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1hcpA23 LYS 53 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.57 1hcpA23 LYS 53 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1hcpA23 LYS 53 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 1hcpA23 ASN 54 H -0.04 -0.24 0.15 -0.55 8.53 7.85 1hcpA23 ASN 54 HA -0.03 0.07 0.37 -0.75 4.76 4.41 1hcpA23 ASN 54 HB2 -0.01 0.24 -0.20 -0.04 2.88 2.88 1hcpA23 ASN 54 HB3 -0.00 -0.00 -0.11 -0.04 2.79 2.63 1hcpA23 ASN 54 HD21 0.01 0.07 -0.06 -0.04 7.03 7.02 1hcpA23 ASN 54 HD22 0.03 -0.11 0.04 -0.04 7.74 7.66 1hcpA23 ARG 55 H -0.03 -0.28 0.13 -0.55 8.46 7.72 1hcpA23 ARG 55 HA 0.00 0.25 0.73 -0.75 4.34 4.57 1hcpA23 ARG 55 HB2 -0.01 0.10 0.11 -0.04 1.90 2.06 1hcpA23 ARG 55 HB3 -0.02 -0.25 0.28 -0.04 1.80 1.77 1hcpA23 ARG 55 HG2 0.00 0.08 0.04 -0.04 1.67 1.75 1hcpA23 ARG 55 HG3 0.00 0.01 -0.03 -0.04 1.67 1.62 1hcpA23 ARG 55 HD2 0.02 0.06 -0.03 -0.04 3.22 3.23 1hcpA23 ARG 55 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1hcpA23 ARG 56 H -0.03 -0.18 0.21 -0.55 8.46 7.91 1hcpA23 ARG 56 HA -0.14 0.07 0.27 -0.75 4.34 3.78 1hcpA23 ARG 56 HB2 0.06 0.01 0.14 -0.04 1.90 2.06 1hcpA23 ARG 56 HB3 0.05 0.25 0.21 -0.04 1.80 2.27 1hcpA23 ARG 56 HG2 0.04 -0.03 -0.57 -0.04 1.67 1.07 1hcpA23 ARG 56 HG3 0.03 -0.02 -0.30 -0.04 1.67 1.34 1hcpA23 ARG 56 HD2 0.06 0.01 -0.10 -0.04 3.22 3.15 1hcpA23 ARG 56 HD3 0.09 0.00 -0.07 -0.04 3.22 3.21 1hcpA23 LYS 57 H -0.03 -0.23 0.17 -0.55 8.42 7.78 1hcpA23 LYS 57 HA -0.01 0.28 0.70 -0.75 4.32 4.55 1hcpA23 LYS 57 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1hcpA23 LYS 57 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 1hcpA23 LYS 57 HG2 -0.00 0.05 0.19 -0.04 1.46 1.67 1hcpA23 LYS 57 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1hcpA23 LYS 57 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 1hcpA23 LYS 57 HD3 0.00 0.04 0.05 -0.04 1.68 1.74 1hcpA23 LYS 57 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1hcpA23 LYS 57 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1hcpA23 SER 58 H -0.07 0.00 -0.62 -0.55 8.46 7.23 1hcpA23 SER 58 HA -0.03 0.27 0.83 -0.75 4.49 4.80 1hcpA23 SER 58 HB2 -0.04 0.06 -0.04 -0.04 3.95 3.88 1hcpA23 SER 58 HB3 -0.08 -0.17 0.12 -0.04 3.93 3.76 1hcpA23 CYS 59 H -0.11 0.09 0.07 -0.55 8.50 8.00 1hcpA23 CYS 59 HA -0.07 0.23 0.88 -0.75 4.58 4.86 1hcpA23 CYS 59 HB2 -0.06 0.17 -0.10 -0.04 2.97 2.93 1hcpA23 CYS 59 HB3 -0.11 -0.02 -0.03 -0.04 2.97 2.77 1hcpA23 GLN 60 H -0.11 0.11 0.17 -0.55 8.47 8.09 1hcpA23 GLN 60 HA -0.75 0.20 0.81 -0.75 4.36 3.87 1hcpA23 GLN 60 HB2 -0.12 -0.02 0.03 -0.04 2.15 2.00 1hcpA23 GLN 60 HB3 -0.95 0.10 -0.02 -0.04 2.02 1.12 1hcpA23 GLN 60 HG2 -0.20 0.04 -0.05 -0.04 2.40 2.15 1hcpA23 GLN 60 HG3 -0.15 -0.12 -0.52 -0.04 2.39 1.56 1hcpA23 GLN 60 HE21 0.32 0.04 -0.02 -0.04 6.97 7.26 1hcpA23 GLN 60 HE22 0.40 -0.02 -0.06 -0.04 7.69 7.96 1hcpA23 ALA 61 H -0.06 -0.04 0.14 -0.55 8.40 7.89 1hcpA23 ALA 61 HA 0.19 0.31 0.62 -0.75 4.34 4.71 1hcpA23 ALA 61 HB3 0.13 0.05 0.01 -0.04 1.41 1.55 1hcpA23 CYS 62 H -0.05 0.06 -0.04 -0.55 8.50 7.92 1hcpA23 CYS 62 HA 0.00 0.15 0.46 -0.75 4.58 4.44 1hcpA23 CYS 62 HB2 -0.06 -0.06 -0.05 -0.04 2.97 2.75 1hcpA23 CYS 62 HB3 -0.03 0.08 0.05 -0.04 2.97 3.03 1hcpA23 ARG 63 H -0.19 -0.06 -0.66 -0.55 8.46 7.00 1hcpA23 ARG 63 HA -0.15 0.13 0.28 -0.75 4.34 3.85 1hcpA23 ARG 63 HB2 -0.45 0.05 -0.09 -0.04 1.90 1.37 1hcpA23 ARG 63 HB3 -0.78 0.08 -0.06 -0.04 1.80 1.01 1hcpA23 ARG 63 HG2 -0.23 0.00 -0.30 -0.04 1.67 1.10 1hcpA23 ARG 63 HG3 -0.25 -0.02 -0.14 -0.04 1.67 1.21 1hcpA23 ARG 63 HD2 -1.97 0.06 -0.05 -0.04 3.22 1.22 1hcpA23 ARG 63 HD3 -0.38 -0.02 -0.10 -0.04 3.22 2.68 1hcpA23 LEU 64 H -0.08 0.34 -0.33 -0.55 8.37 7.74 1hcpA23 LEU 64 HA 0.18 0.02 0.30 -0.75 4.35 4.10 1hcpA23 LEU 64 HB2 0.32 0.12 0.11 -0.04 1.64 2.15 1hcpA23 LEU 64 HB3 0.16 0.02 0.18 -0.04 1.64 1.96 1hcpA23 LEU 64 HG -0.20 -0.10 -0.32 -0.04 1.64 0.97 1hcpA23 LEU 64 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.68 1hcpA23 LEU 64 HD23 0.40 0.07 0.00 -0.04 0.89 1.32 1hcpA23 ARG 65 H 0.07 0.56 -0.09 -0.55 8.46 8.45 1hcpA23 ARG 65 HA 0.23 -0.00 0.34 -0.75 4.34 4.16 1hcpA23 ARG 65 HB2 0.12 0.04 0.12 -0.04 1.90 2.15 1hcpA23 ARG 65 HB3 0.05 0.02 0.09 -0.04 1.80 1.93 1hcpA23 ARG 65 HG2 0.07 -0.00 -0.04 -0.04 1.67 1.66 1hcpA23 ARG 65 HG3 0.10 -0.00 -0.09 -0.04 1.67 1.64 1hcpA23 ARG 65 HD2 0.22 -0.03 0.04 -0.04 3.22 3.41 1hcpA23 ARG 65 HD3 0.11 -0.00 0.01 -0.04 3.22 3.30 1hcpA23 LYS 66 H -0.02 0.51 -0.58 -0.55 8.42 7.78 1hcpA23 LYS 66 HA -0.00 0.01 0.48 -0.75 4.32 4.06 1hcpA23 LYS 66 HB2 -0.07 0.06 0.24 -0.04 1.87 2.06 1hcpA23 LYS 66 HB3 -0.05 -0.00 0.07 -0.04 1.79 1.77 1hcpA23 LYS 66 HG2 -0.02 -0.08 0.08 -0.04 1.46 1.40 1hcpA23 LYS 66 HG3 -0.05 -0.15 -0.03 -0.04 1.46 1.19 1hcpA23 LYS 66 HD2 -0.03 0.09 0.05 -0.04 1.69 1.76 1hcpA23 LYS 66 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1hcpA23 LYS 66 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1hcpA23 LYS 66 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 1hcpA23 CYS 67 H -0.10 0.56 -0.23 -0.55 8.50 8.17 1hcpA23 CYS 67 HA -0.24 -0.03 0.37 -0.75 4.58 3.93 1hcpA23 CYS 67 HB2 -0.14 0.14 0.20 -0.04 2.97 3.13 1hcpA23 CYS 67 HB3 -0.75 -0.04 -0.02 -0.04 2.97 2.13 1hcpA23 TYR 68 H -0.14 0.69 -0.06 -0.55 8.29 8.22 1hcpA23 TYR 68 HA -0.01 -0.10 0.48 -0.75 4.56 4.18 1hcpA23 TYR 68 HB2 0.06 0.13 0.09 -0.04 3.06 3.30 1hcpA23 TYR 68 HB3 0.06 -0.02 0.02 -0.04 2.98 3.00 1hcpA23 TYR 68 HD2 0.19 -0.05 -0.08 -0.04 7.15 7.17 1hcpA23 TYR 68 HE2 0.21 -0.05 -0.10 -0.04 6.85 6.88 1hcpA23 GLU 69 H 0.07 0.51 -0.44 -0.55 8.60 8.20 1hcpA23 GLU 69 HA 0.06 -0.01 0.41 -0.75 4.29 3.99 1hcpA23 GLU 69 HB2 0.04 0.05 0.17 -0.04 2.09 2.31 1hcpA23 GLU 69 HB3 0.01 0.19 0.15 -0.04 1.99 2.30 1hcpA23 GLU 69 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 1hcpA23 GLU 69 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1hcpA23 VAL 70 H -0.02 0.38 -0.42 -0.55 8.24 7.63 1hcpA23 VAL 70 HA -0.00 0.04 0.40 -0.75 4.13 3.81 1hcpA23 VAL 70 HB -0.11 0.09 0.06 -0.04 2.12 2.13 1hcpA23 VAL 70 HG13 -0.03 -0.04 -0.10 -0.04 0.97 0.76 1hcpA23 VAL 70 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.82 1hcpA23 GLY 71 H 0.03 0.22 -0.89 -0.55 8.43 7.24 1hcpA23 GLY 71 HA2 0.06 0.00 0.27 -0.51 4.01 3.83 1hcpA23 GLY 71 HA3 0.03 0.07 0.41 -0.51 4.01 4.01 1hcpA23 MET 72 H -0.02 0.13 -0.12 -0.55 8.47 7.92 1hcpA23 MET 72 HA 0.06 0.18 0.43 -0.75 4.52 4.44 1hcpA23 MET 72 HB2 -0.21 0.05 -0.01 -0.04 2.15 1.94 1hcpA23 MET 72 HB3 0.09 -0.03 -0.23 -0.04 2.03 1.82 1hcpA23 MET 72 HG2 0.17 -0.02 -0.06 -0.04 2.63 2.68 1hcpA23 MET 72 HG3 0.01 0.05 -0.17 -0.04 2.56 2.41 1hcpA23 MET 72 HE3 -0.18 -0.02 -0.13 -0.04 2.10 1.73 1hcpA23 MET 73 H 0.11 -0.00 -0.08 -0.55 8.47 7.96 1hcpA23 MET 73 HA 0.28 -0.10 0.34 -0.75 4.52 4.29 1hcpA23 MET 73 HB2 0.03 0.27 0.13 -0.04 2.15 2.53 1hcpA23 MET 73 HB3 0.03 -0.10 -0.00 -0.04 2.03 1.92 1hcpA23 MET 73 HG2 0.07 0.17 -0.92 -0.04 2.63 1.90 1hcpA23 MET 73 HG3 0.04 0.02 -0.17 -0.04 2.56 2.41 1hcpA23 MET 73 HE3 -0.04 -0.00 -0.02 -0.04 2.10 2.00 1hcpA23 LYS 74 H -0.05 0.07 0.06 -0.55 8.42 7.95 1hcpA23 LYS 74 HA -1.85 0.01 0.26 -0.75 4.32 1.99 1hcpA23 LYS 74 HB2 -0.23 0.10 -0.02 -0.04 1.87 1.67 1hcpA23 LYS 74 HB3 -0.35 0.02 0.11 -0.04 1.79 1.53 1hcpA23 LYS 74 HG2 -0.11 -0.10 0.10 -0.04 1.46 1.30 1hcpA23 LYS 74 HG3 -0.12 -0.07 -0.03 -0.04 1.46 1.20 1hcpA23 LYS 74 HD2 -0.14 0.07 0.03 -0.04 1.69 1.61 1hcpA23 LYS 74 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1hcpA23 LYS 74 HE2 -0.06 0.06 -0.06 -0.04 2.99 2.89 1hcpA23 LYS 74 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1hcpA23 GLY 75 H -0.13 -0.10 -0.49 -0.55 8.43 7.16 1hcpA23 GLY 75 HA2 -0.02 0.01 0.12 -0.51 4.01 3.61 1hcpA23 GLY 75 HA3 0.01 0.22 0.31 -0.51 4.01 4.03