============================================================================= 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 -4.456 -13.337 -12.811 -99.200 -91.000 TYR 13 0.840 -4.294 -16.496 -8.579 -99.200 -91.000 TYR 17 0.840 -13.999 -5.786 -11.003 -99.200 -91.000 HIS 18 0.900 -12.516 -5.024 -3.168 -99.200 -91.000 TYR 19 0.840 -12.688 1.822 -3.639 -99.200 -91.000 TRP 22 1.040 -11.488 -9.212 -11.819 -99.200 -91.000 TRP6 22 1.020 -12.703 -10.533 -10.354 -99.200 -91.000 PHE 30 1.000 -1.200 2.017 0.675 -99.200 -91.000 PHE 31 1.000 -7.299 3.841 -3.850 -99.200 -91.000 HIS 38 0.900 2.201 13.646 -5.350 -99.200 -91.000 TYR 41 0.840 0.105 6.523 1.368 -99.200 -91.000 TYR 68 0.840 -4.626 8.140 -5.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA16 MET 1 HA 0.00 -0.01 0.18 -0.75 4.52 3.93 1hcpA16 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1hcpA16 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 1hcpA16 MET 1 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.59 1hcpA16 MET 1 HG3 0.00 -0.01 0.06 -0.04 2.56 2.58 1hcpA16 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1hcpA16 LYS 2 H -0.00 0.23 -0.05 -0.55 8.42 8.04 1hcpA16 LYS 2 HA -0.01 0.09 0.44 -0.75 4.32 4.08 1hcpA16 LYS 2 HB2 -0.01 0.12 -0.32 -0.04 1.87 1.62 1hcpA16 LYS 2 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1hcpA16 LYS 2 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.27 1hcpA16 LYS 2 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1hcpA16 LYS 2 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1hcpA16 LYS 2 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1hcpA16 LYS 2 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1hcpA16 LYS 2 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1hcpA16 GLU 3 H -0.01 0.15 0.02 -0.55 8.60 8.22 1hcpA16 GLU 3 HA -0.03 0.02 0.42 -0.75 4.29 3.94 1hcpA16 GLU 3 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.16 1hcpA16 GLU 3 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 1hcpA16 GLU 3 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1hcpA16 GLU 3 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 1hcpA16 THR 4 H -0.05 0.13 0.30 -0.55 8.28 8.10 1hcpA16 THR 4 HA -0.34 0.05 0.70 -0.75 4.39 4.05 1hcpA16 THR 4 HB 0.10 -0.05 0.18 -0.04 4.32 4.51 1hcpA16 THR 4 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 1hcpA16 ARG 5 H -0.88 0.11 0.17 -0.55 8.46 7.31 1hcpA16 ARG 5 HA -0.93 0.20 0.75 -0.75 4.34 3.60 1hcpA16 ARG 5 HB2 -1.76 -0.04 0.03 -0.04 1.90 0.08 1hcpA16 ARG 5 HB3 -0.38 -0.03 0.15 -0.04 1.80 1.49 1hcpA16 ARG 5 HG2 -0.40 0.05 -0.22 -0.04 1.67 1.05 1hcpA16 ARG 5 HG3 -0.09 -0.01 -0.01 -0.04 1.67 1.52 1hcpA16 ARG 5 HD2 0.12 -0.01 -0.00 -0.04 3.22 3.28 1hcpA16 ARG 5 HD3 -0.14 0.04 -0.03 -0.04 3.22 3.04 1hcpA16 TYR 6 H -0.30 0.25 0.12 -0.55 8.29 7.81 1hcpA16 TYR 6 HA -0.18 -0.07 0.36 -0.75 4.56 3.92 1hcpA16 TYR 6 HB2 -0.18 0.15 -0.20 -0.04 3.06 2.79 1hcpA16 TYR 6 HB3 -0.33 -0.29 -0.14 -0.04 2.98 2.17 1hcpA16 TYR 6 HD2 -0.48 -0.08 -0.11 -0.04 7.15 6.44 1hcpA16 TYR 6 HE2 -0.10 -0.03 -0.05 -0.04 6.85 6.62 1hcpA16 CYS 7 H 0.05 0.45 0.09 -0.55 8.50 8.54 1hcpA16 CYS 7 HA 0.05 0.13 0.58 -0.75 4.58 4.58 1hcpA16 CYS 7 HB2 0.03 0.00 0.19 -0.04 2.97 3.15 1hcpA16 CYS 7 HB3 -0.00 0.14 -0.24 -0.04 2.97 2.83 1hcpA16 ALA 8 H 0.01 0.11 0.17 -0.55 8.40 8.14 1hcpA16 ALA 8 HA 0.01 0.16 0.35 -0.75 4.34 4.11 1hcpA16 ALA 8 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1hcpA16 VAL 9 H -0.03 -0.29 -0.84 -0.55 8.24 6.53 1hcpA16 VAL 9 HA -0.05 0.29 0.73 -0.75 4.13 4.34 1hcpA16 VAL 9 HB -0.09 -0.24 -0.01 -0.04 2.12 1.74 1hcpA16 VAL 9 HG13 -0.10 0.02 -0.14 -0.04 0.97 0.71 1hcpA16 VAL 9 HG23 -0.09 0.05 -0.42 -0.04 0.95 0.44 1hcpA16 CYS 10 H -0.05 -0.17 0.01 -0.55 8.50 7.74 1hcpA16 CYS 10 HA -0.06 0.26 0.78 -0.75 4.58 4.81 1hcpA16 CYS 10 HB2 -0.08 0.23 0.09 -0.04 2.97 3.18 1hcpA16 CYS 10 HB3 -0.10 -0.06 -0.03 -0.04 2.97 2.73 1hcpA16 ASN 11 H -0.02 -0.14 0.07 -0.55 8.53 7.89 1hcpA16 ASN 11 HA -0.02 0.18 0.51 -0.75 4.76 4.67 1hcpA16 ASN 11 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 1hcpA16 ASN 11 HB3 0.02 -0.12 0.23 -0.04 2.79 2.88 1hcpA16 ASN 11 HD21 0.06 -0.13 0.04 -0.04 7.03 6.95 1hcpA16 ASN 11 HD22 0.08 0.12 -0.03 -0.04 7.74 7.87 1hcpA16 ASP 12 H 0.02 0.08 0.02 -0.55 8.40 7.97 1hcpA16 ASP 12 HA -0.07 0.20 0.38 -0.75 4.63 4.39 1hcpA16 ASP 12 HB2 -0.14 0.27 -0.29 -0.04 2.71 2.50 1hcpA16 ASP 12 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.62 1hcpA16 TYR 13 H -0.48 0.21 0.10 -0.55 8.29 7.57 1hcpA16 TYR 13 HA 0.01 0.19 0.44 -0.75 4.56 4.44 1hcpA16 TYR 13 HB2 0.02 -0.05 0.14 -0.04 3.06 3.13 1hcpA16 TYR 13 HB3 -0.02 0.11 0.06 -0.04 2.98 3.08 1hcpA16 TYR 13 HD2 0.05 0.01 0.05 -0.04 7.15 7.22 1hcpA16 TYR 13 HE2 0.07 0.02 0.01 -0.04 6.85 6.92 1hcpA16 ALA 14 H 0.03 0.08 0.11 -0.55 8.40 8.07 1hcpA16 ALA 14 HA 0.13 -0.14 0.34 -0.75 4.34 3.91 1hcpA16 ALA 14 HB3 0.23 0.06 -0.46 -0.04 1.41 1.19 1hcpA16 SER 15 H 0.14 -0.04 0.20 -0.55 8.46 8.22 1hcpA16 SER 15 HA 0.11 0.13 0.42 -0.75 4.49 4.40 1hcpA16 SER 15 HB2 0.13 -0.05 0.14 -0.04 3.95 4.13 1hcpA16 SER 15 HB3 0.09 0.06 0.13 -0.04 3.93 4.17 1hcpA16 GLY 16 H 0.15 0.01 -0.53 -0.55 8.43 7.52 1hcpA16 GLY 16 HA2 0.23 -0.02 0.29 -0.51 4.01 3.99 1hcpA16 GLY 16 HA3 -0.02 0.14 0.48 -0.51 4.01 4.10 1hcpA16 TYR 17 H -0.28 0.09 0.08 -0.55 8.29 7.63 1hcpA16 TYR 17 HA -0.46 0.09 0.45 -0.75 4.56 3.88 1hcpA16 TYR 17 HB2 -0.65 -0.00 0.09 -0.04 3.06 2.45 1hcpA16 TYR 17 HB3 -0.38 0.11 -0.06 -0.04 2.98 2.60 1hcpA16 TYR 17 HD2 -1.47 -0.03 -0.07 -0.04 7.15 5.53 1hcpA16 TYR 17 HE2 -0.82 0.07 -0.34 -0.04 6.85 5.72 1hcpA16 HIS 18 H -0.06 -0.03 0.11 -0.55 8.41 7.88 1hcpA16 HIS 18 HA -0.12 0.20 0.60 -0.75 4.63 4.55 1hcpA16 HIS 18 HB2 -0.19 -0.15 0.11 -0.04 3.26 3.00 1hcpA16 HIS 18 HB3 -0.50 0.03 0.11 -0.04 3.20 2.80 1hcpA16 HIS 18 HD2 -0.07 -0.24 -0.13 -0.04 6.97 6.48 1hcpA16 HIS 18 HE1 -0.01 -0.10 -0.05 -0.04 7.75 7.53 1hcpA16 TYR 19 H -0.07 0.05 0.11 -0.55 8.29 7.83 1hcpA16 TYR 19 HA 0.10 0.21 0.52 -0.75 4.56 4.63 1hcpA16 TYR 19 HB2 0.10 -0.20 -0.09 -0.04 3.06 2.83 1hcpA16 TYR 19 HB3 0.12 0.41 -0.26 -0.04 2.98 3.21 1hcpA16 TYR 19 HD2 0.18 0.03 -0.09 -0.04 7.15 7.23 1hcpA16 TYR 19 HE2 0.23 0.00 -0.01 -0.04 6.85 7.03 1hcpA16 GLY 20 H 0.13 -0.18 -0.03 -0.55 8.43 7.80 1hcpA16 GLY 20 HA2 0.23 0.04 0.24 -0.51 4.01 4.00 1hcpA16 GLY 20 HA3 0.14 0.24 0.52 -0.51 4.01 4.40 1hcpA16 VAL 21 H -0.15 -0.04 0.16 -0.55 8.24 7.66 1hcpA16 VAL 21 HA -0.50 0.18 0.48 -0.75 4.13 3.53 1hcpA16 VAL 21 HB -0.15 -0.06 -0.10 -0.04 2.12 1.77 1hcpA16 VAL 21 HG13 -0.02 0.08 -0.02 -0.04 0.97 0.97 1hcpA16 VAL 21 HG23 -0.07 -0.06 -0.26 -0.04 0.95 0.53 1hcpA16 TRP 22 H -0.33 0.27 0.06 -0.55 7.97 7.42 1hcpA16 TRP 22 HA -0.54 0.09 0.41 -0.75 4.62 3.83 1hcpA16 TRP 22 HB2 -0.21 0.08 0.15 -0.04 3.23 3.21 1hcpA16 TRP 22 HB3 -0.17 -0.06 -0.08 -0.04 3.23 2.88 1hcpA16 TRP 22 HD1 -0.03 0.04 0.03 -0.04 7.22 7.22 1hcpA16 TRP 22 HE1 0.14 0.07 -0.02 -0.04 10.20 10.36 1hcpA16 TRP 22 HE3 -0.09 -0.04 -0.20 -0.04 7.59 7.21 1hcpA16 TRP 22 HZ2 0.06 0.05 -0.02 -0.04 7.44 7.49 1hcpA16 TRP 22 HZ3 0.01 0.07 -0.13 -0.04 7.13 7.04 1hcpA16 TRP 22 HH2 0.04 0.05 -0.03 -0.04 7.19 7.21 1hcpA16 SER 23 H -0.14 0.45 0.09 -0.55 8.46 8.31 1hcpA16 SER 23 HA 0.05 -0.06 0.87 -0.75 4.49 4.60 1hcpA16 SER 23 HB2 0.11 0.09 -0.06 -0.04 3.95 4.06 1hcpA16 SER 23 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.84 1hcpA16 CYS 24 H 0.07 -0.02 0.22 -0.55 8.50 8.22 1hcpA16 CYS 24 HA 0.14 0.05 0.65 -0.75 4.58 4.67 1hcpA16 CYS 24 HB2 0.07 0.07 0.24 -0.04 2.97 3.31 1hcpA16 CYS 24 HB3 0.06 0.06 0.20 -0.04 2.97 3.25 1hcpA16 GLU 25 H 0.09 0.18 0.25 -0.55 8.60 8.58 1hcpA16 GLU 25 HA -0.02 0.21 0.53 -0.75 4.29 4.26 1hcpA16 GLU 25 HB2 0.08 0.09 0.16 -0.04 2.09 2.37 1hcpA16 GLU 25 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 1hcpA16 GLU 25 HG2 0.02 -0.03 -0.10 -0.04 2.34 2.18 1hcpA16 GLU 25 HG3 -0.01 0.05 0.09 -0.04 2.34 2.43 1hcpA16 GLY 26 H 0.05 0.04 -0.02 -0.55 8.43 7.95 1hcpA16 GLY 26 HA2 0.06 0.17 0.43 -0.51 4.01 4.16 1hcpA16 GLY 26 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 1hcpA16 CYS 27 H 0.04 -0.01 -0.26 -0.55 8.50 7.72 1hcpA16 CYS 27 HA 0.07 0.10 0.42 -0.75 4.58 4.43 1hcpA16 CYS 27 HB2 0.02 -0.04 0.10 -0.04 2.97 3.01 1hcpA16 CYS 27 HB3 0.00 0.11 -0.07 -0.04 2.97 2.97 1hcpA16 LYS 28 H 0.02 0.28 -0.28 -0.55 8.42 7.88 1hcpA16 LYS 28 HA 0.23 0.03 0.39 -0.75 4.32 4.21 1hcpA16 LYS 28 HB2 -0.36 0.02 0.07 -0.04 1.87 1.56 1hcpA16 LYS 28 HB3 -0.21 0.07 0.15 -0.04 1.79 1.76 1hcpA16 LYS 28 HG2 -0.09 0.04 -0.29 -0.04 1.46 1.08 1hcpA16 LYS 28 HG3 -0.15 -0.04 -0.02 -0.04 1.46 1.22 1hcpA16 LYS 28 HD2 -1.18 -0.00 -0.01 -0.04 1.69 0.45 1hcpA16 LYS 28 HD3 -0.46 0.01 -0.03 -0.04 1.68 1.17 1hcpA16 LYS 28 HE2 -0.15 0.01 -0.05 -0.04 2.99 2.76 1hcpA16 LYS 28 HE3 -0.62 -0.02 -0.05 -0.04 2.99 2.27 1hcpA16 ALA 29 H 0.04 0.51 -0.15 -0.55 8.40 8.25 1hcpA16 ALA 29 HA 0.04 0.07 0.34 -0.75 4.34 4.03 1hcpA16 ALA 29 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 1hcpA16 PHE 30 H 0.22 0.55 -0.16 -0.55 8.34 8.40 1hcpA16 PHE 30 HA 0.06 0.07 0.45 -0.75 4.62 4.45 1hcpA16 PHE 30 HB2 0.03 0.00 0.14 -0.04 3.15 3.28 1hcpA16 PHE 30 HB3 0.04 0.00 0.22 -0.04 3.06 3.28 1hcpA16 PHE 30 HD2 0.04 0.04 -0.11 -0.04 7.28 7.22 1hcpA16 PHE 30 HE2 -0.13 -0.07 -0.03 -0.04 7.38 7.11 1hcpA16 PHE 30 HZ -1.11 0.05 -0.03 -0.04 7.32 6.19 1hcpA16 PHE 31 H 0.43 0.72 -0.06 -0.55 8.34 8.87 1hcpA16 PHE 31 HA -0.01 -0.05 0.45 -0.75 4.62 4.26 1hcpA16 PHE 31 HB2 0.14 -0.04 0.13 -0.04 3.15 3.34 1hcpA16 PHE 31 HB3 0.13 0.10 0.19 -0.04 3.06 3.45 1hcpA16 PHE 31 HD2 0.08 0.01 -0.01 -0.04 7.28 7.32 1hcpA16 PHE 31 HE2 -0.47 0.02 -0.13 -0.04 7.38 6.76 1hcpA16 PHE 31 HZ 0.11 -0.06 -0.00 -0.04 7.32 7.32 1hcpA16 LYS 32 H 0.09 0.70 -0.30 -0.55 8.42 8.35 1hcpA16 LYS 32 HA -0.24 -0.00 0.49 -0.75 4.32 3.81 1hcpA16 LYS 32 HB2 0.09 0.15 0.09 -0.04 1.87 2.16 1hcpA16 LYS 32 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1hcpA16 LYS 32 HG2 0.07 -0.06 0.04 -0.04 1.46 1.47 1hcpA16 LYS 32 HG3 0.10 -0.02 0.00 -0.04 1.46 1.50 1hcpA16 LYS 32 HD2 -0.03 0.02 0.06 -0.04 1.69 1.71 1hcpA16 LYS 32 HD3 -0.08 -0.01 0.10 -0.04 1.68 1.65 1hcpA16 LYS 32 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1hcpA16 LYS 32 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1hcpA16 ARG 33 H -0.16 0.30 -0.90 -0.55 8.46 7.15 1hcpA16 ARG 33 HA -0.09 0.05 0.48 -0.75 4.34 4.02 1hcpA16 ARG 33 HB2 -0.19 0.02 0.25 -0.04 1.90 1.94 1hcpA16 ARG 33 HB3 -0.29 -0.02 0.10 -0.04 1.80 1.55 1hcpA16 ARG 33 HG2 -0.13 -0.03 0.06 -0.04 1.67 1.53 1hcpA16 ARG 33 HG3 -0.08 -0.01 0.11 -0.04 1.67 1.64 1hcpA16 ARG 33 HD2 -0.14 -0.02 0.04 -0.04 3.22 3.06 1hcpA16 ARG 33 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.10 1hcpA16 SER 34 H -0.19 0.18 -0.24 -0.55 8.46 7.66 1hcpA16 SER 34 HA -0.07 0.20 0.68 -0.75 4.49 4.54 1hcpA16 SER 34 HB2 0.17 -0.06 0.00 -0.04 3.95 4.02 1hcpA16 SER 34 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 1hcpA16 ILE 35 H -0.29 0.33 0.22 -0.55 8.25 7.95 1hcpA16 ILE 35 HA -0.12 -0.05 0.32 -0.75 4.18 3.58 1hcpA16 ILE 35 HB -0.15 0.13 -0.02 -0.04 1.89 1.80 1hcpA16 ILE 35 HG12 -0.42 0.04 -0.00 -0.04 1.49 1.07 1hcpA16 ILE 35 HG13 -0.35 0.01 -0.02 -0.04 1.21 0.81 1hcpA16 ILE 35 HG23 -0.11 -0.04 0.14 -0.04 0.93 0.88 1hcpA16 ILE 35 HD13 -1.63 -0.09 -0.10 -0.04 0.88 -0.98 1hcpA16 GLN 36 H 0.16 -0.10 -0.88 -0.55 8.47 7.11 1hcpA16 GLN 36 HA 0.05 0.15 0.85 -0.75 4.36 4.65 1hcpA16 GLN 36 HB2 0.06 -0.10 -0.06 -0.04 2.15 2.02 1hcpA16 GLN 36 HB3 0.06 0.04 -0.11 -0.04 2.02 1.97 1hcpA16 GLN 36 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1hcpA16 GLN 36 HG3 -0.00 0.20 -0.15 -0.04 2.39 2.40 1hcpA16 GLN 36 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1hcpA16 GLN 36 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1hcpA16 GLY 37 H 0.04 0.17 0.07 -0.55 8.43 8.16 1hcpA16 GLY 37 HA2 0.16 0.01 0.50 -0.51 4.01 4.17 1hcpA16 GLY 37 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 1hcpA16 HIS 38 H 0.11 0.09 0.12 -0.55 8.41 8.19 1hcpA16 HIS 38 HA 0.16 -0.02 0.32 -0.75 4.63 4.33 1hcpA16 HIS 38 HB2 0.06 0.15 -0.25 -0.04 3.26 3.18 1hcpA16 HIS 38 HB3 0.06 -0.01 0.16 -0.04 3.20 3.37 1hcpA16 HIS 38 HD2 0.06 0.01 0.04 -0.04 6.97 7.04 1hcpA16 HIS 38 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1hcpA16 ASN 39 H 0.28 0.02 -0.14 -0.55 8.53 8.14 1hcpA16 ASN 39 HA 0.04 0.23 0.70 -0.75 4.76 4.97 1hcpA16 ASN 39 HB2 0.04 0.06 -0.12 -0.04 2.88 2.82 1hcpA16 ASN 39 HB3 0.24 -0.02 -0.11 -0.04 2.79 2.86 1hcpA16 ASN 39 HD21 -0.22 0.07 0.04 -0.04 7.03 6.88 1hcpA16 ASN 39 HD22 -0.08 0.05 0.04 -0.04 7.74 7.70 1hcpA16 ASP 40 H -0.20 0.14 0.08 -0.55 8.40 7.87 1hcpA16 ASP 40 HA -0.11 -0.00 0.37 -0.75 4.63 4.13 1hcpA16 ASP 40 HB2 -0.34 0.01 0.14 -0.04 2.71 2.48 1hcpA16 ASP 40 HB3 -0.16 0.01 0.02 -0.04 2.70 2.53 1hcpA16 TYR 41 H 0.02 0.23 0.24 -0.55 8.29 8.23 1hcpA16 TYR 41 HA 0.08 0.07 0.39 -0.75 4.56 4.35 1hcpA16 TYR 41 HB2 0.08 0.09 -0.24 -0.04 3.06 2.95 1hcpA16 TYR 41 HB3 0.13 -0.39 -0.14 -0.04 2.98 2.54 1hcpA16 TYR 41 HD2 0.13 -0.08 -0.12 -0.04 7.15 7.05 1hcpA16 TYR 41 HE2 -0.30 -0.04 -0.08 -0.04 6.85 6.39 1hcpA16 MET 42 H 0.24 -0.07 0.16 -0.55 8.47 8.25 1hcpA16 MET 42 HA 0.09 0.22 0.98 -0.75 4.52 5.05 1hcpA16 MET 42 HB2 0.09 -0.10 0.19 -0.04 2.15 2.29 1hcpA16 MET 42 HB3 0.05 0.06 0.10 -0.04 2.03 2.20 1hcpA16 MET 42 HG2 0.05 0.01 0.10 -0.04 2.63 2.75 1hcpA16 MET 42 HG3 0.07 0.06 -0.10 -0.04 2.56 2.55 1hcpA16 MET 42 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1hcpA16 CYS 43 H 0.06 0.26 0.14 -0.55 8.50 8.41 1hcpA16 CYS 43 HA 0.04 0.08 0.35 -0.75 4.58 4.29 1hcpA16 CYS 43 HB2 0.01 0.02 0.44 -0.04 2.97 3.40 1hcpA16 CYS 43 HB3 0.02 -0.07 0.21 -0.04 2.97 3.08 1hcpA16 PRO 44 HA 0.07 0.13 0.31 -0.51 4.44 4.45 1hcpA16 PRO 44 HB2 0.14 0.09 0.14 -0.04 2.28 2.61 1hcpA16 PRO 44 HB3 0.14 0.08 0.06 -0.04 2.02 2.27 1hcpA16 PRO 44 HG2 0.07 0.08 0.02 -0.04 2.03 2.15 1hcpA16 PRO 44 HG3 0.08 0.10 0.05 -0.04 2.03 2.21 1hcpA16 PRO 44 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 1hcpA16 PRO 44 HD3 0.07 -0.13 0.21 -0.04 3.65 3.76 1hcpA16 ALA 45 H 0.05 -0.12 -1.01 -0.55 8.40 6.77 1hcpA16 ALA 45 HA 0.09 0.17 0.47 -0.75 4.34 4.32 1hcpA16 ALA 45 HB3 0.05 0.01 -0.20 -0.04 1.41 1.23 1hcpA16 THR 46 H 0.03 -0.27 -0.08 -0.55 8.28 7.41 1hcpA16 THR 46 HA 0.01 -0.06 0.36 -0.75 4.39 3.95 1hcpA16 THR 46 HB 0.01 0.16 -0.45 -0.04 4.32 4.00 1hcpA16 THR 46 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 1hcpA16 ASN 47 H 0.02 -0.02 -0.05 -0.55 8.53 7.93 1hcpA16 ASN 47 HA 0.01 0.24 0.55 -0.75 4.76 4.80 1hcpA16 ASN 47 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 1hcpA16 ASN 47 HB3 0.01 0.05 0.08 -0.04 2.79 2.90 1hcpA16 ASN 47 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 1hcpA16 ASN 47 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1hcpA16 GLN 48 H 0.01 -0.07 -0.40 -0.55 8.47 7.46 1hcpA16 GLN 48 HA -0.00 0.18 0.35 -0.75 4.36 4.13 1hcpA16 GLN 48 HB2 0.00 0.17 -0.35 -0.04 2.15 1.93 1hcpA16 GLN 48 HB3 0.00 -0.12 0.05 -0.04 2.02 1.90 1hcpA16 GLN 48 HG2 -0.00 -0.05 0.12 -0.04 2.40 2.43 1hcpA16 GLN 48 HG3 -0.00 0.12 0.13 -0.04 2.39 2.60 1hcpA16 GLN 48 HE21 -0.00 0.06 0.04 -0.04 6.97 7.03 1hcpA16 GLN 48 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1hcpA16 CYS 49 H -0.00 0.09 0.08 -0.55 8.50 8.12 1hcpA16 CYS 49 HA -0.01 0.04 0.34 -0.75 4.58 4.20 1hcpA16 CYS 49 HB2 -0.01 -0.09 0.09 -0.04 2.97 2.92 1hcpA16 CYS 49 HB3 -0.01 0.00 0.01 -0.04 2.97 2.93 1hcpA16 THR 50 H -0.02 0.11 0.12 -0.55 8.28 7.94 1hcpA16 THR 50 HA -0.03 0.05 0.49 -0.75 4.39 4.15 1hcpA16 THR 50 HB -0.02 -0.09 -0.12 -0.04 4.32 4.04 1hcpA16 THR 50 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 1hcpA16 ILE 51 H -0.06 0.15 0.11 -0.55 8.25 7.91 1hcpA16 ILE 51 HA -0.06 0.02 0.60 -0.75 4.18 3.99 1hcpA16 ILE 51 HB -0.10 -0.04 0.09 -0.04 1.89 1.80 1hcpA16 ILE 51 HG12 -0.10 0.18 0.08 -0.04 1.49 1.61 1hcpA16 ILE 51 HG13 -0.09 -0.10 0.09 -0.04 1.21 1.07 1hcpA16 ILE 51 HG23 -0.09 0.04 -0.15 -0.04 0.93 0.68 1hcpA16 ILE 51 HD13 -0.20 0.01 -0.05 -0.04 0.88 0.61 1hcpA16 ASP 52 H -0.06 0.01 0.07 -0.55 8.40 7.87 1hcpA16 ASP 52 HA -0.05 0.25 0.49 -0.75 4.63 4.56 1hcpA16 ASP 52 HB2 -0.04 -0.01 0.22 -0.04 2.71 2.83 1hcpA16 ASP 52 HB3 -0.04 0.26 -0.18 -0.04 2.70 2.70 1hcpA16 LYS 53 H -0.04 0.19 0.11 -0.55 8.42 8.14 1hcpA16 LYS 53 HA -0.03 0.03 0.60 -0.75 4.32 4.17 1hcpA16 LYS 53 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 1hcpA16 LYS 53 HB3 -0.02 0.00 0.24 -0.04 1.79 1.97 1hcpA16 LYS 53 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.28 1hcpA16 LYS 53 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1hcpA16 LYS 53 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1hcpA16 LYS 53 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1hcpA16 LYS 53 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1hcpA16 LYS 53 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1hcpA16 ASN 54 H -0.03 0.17 0.00 -0.55 8.53 8.12 1hcpA16 ASN 54 HA -0.01 0.24 0.72 -0.75 4.76 4.94 1hcpA16 ASN 54 HB2 -0.04 -0.15 0.00 -0.04 2.88 2.65 1hcpA16 ASN 54 HB3 -0.02 -0.00 0.01 -0.04 2.79 2.74 1hcpA16 ASN 54 HD21 -0.04 -0.16 -0.19 -0.04 7.03 6.60 1hcpA16 ASN 54 HD22 -0.03 0.11 -0.18 -0.04 7.74 7.60 1hcpA16 ARG 55 H -0.03 0.04 -0.05 -0.55 8.46 7.87 1hcpA16 ARG 55 HA -0.00 0.13 0.49 -0.75 4.34 4.20 1hcpA16 ARG 55 HB2 0.00 0.27 -0.22 -0.04 1.90 1.92 1hcpA16 ARG 55 HB3 0.01 -0.27 0.05 -0.04 1.80 1.55 1hcpA16 ARG 55 HG2 0.03 0.01 -0.16 -0.04 1.67 1.51 1hcpA16 ARG 55 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1hcpA16 ARG 55 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1hcpA16 ARG 55 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 1hcpA16 ARG 56 H 0.01 0.12 0.09 -0.55 8.46 8.13 1hcpA16 ARG 56 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1hcpA16 ARG 56 HB2 0.19 0.02 0.19 -0.04 1.90 2.26 1hcpA16 ARG 56 HB3 0.07 0.17 -0.19 -0.04 1.80 1.81 1hcpA16 ARG 56 HG2 0.05 -0.06 -0.16 -0.04 1.67 1.46 1hcpA16 ARG 56 HG3 0.10 0.04 -0.00 -0.04 1.67 1.77 1hcpA16 ARG 56 HD2 0.06 0.04 -0.06 -0.04 3.22 3.23 1hcpA16 ARG 56 HD3 0.11 0.04 -0.03 -0.04 3.22 3.29 1hcpA16 LYS 57 H 0.00 0.01 0.01 -0.55 8.42 7.89 1hcpA16 LYS 57 HA 0.06 0.23 0.77 -0.75 4.32 4.62 1hcpA16 LYS 57 HB2 0.04 0.02 -0.15 -0.04 1.87 1.73 1hcpA16 LYS 57 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 1hcpA16 LYS 57 HG2 0.03 0.00 0.07 -0.04 1.46 1.53 1hcpA16 LYS 57 HG3 0.04 0.06 0.08 -0.04 1.46 1.60 1hcpA16 LYS 57 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.68 1hcpA16 LYS 57 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1hcpA16 LYS 57 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 1hcpA16 LYS 57 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1hcpA16 SER 58 H 0.01 0.07 -0.21 -0.55 8.46 7.79 1hcpA16 SER 58 HA 0.01 0.22 0.53 -0.75 4.49 4.50 1hcpA16 SER 58 HB2 -0.03 -0.16 -0.04 -0.04 3.95 3.69 1hcpA16 SER 58 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 1hcpA16 CYS 59 H -0.04 0.18 0.01 -0.55 8.50 8.11 1hcpA16 CYS 59 HA -0.02 0.24 0.69 -0.75 4.58 4.74 1hcpA16 CYS 59 HB2 -0.06 0.02 0.08 -0.04 2.97 2.97 1hcpA16 CYS 59 HB3 -0.08 -0.04 0.18 -0.04 2.97 3.00 1hcpA16 GLN 60 H 0.01 0.54 -0.46 -0.55 8.47 8.01 1hcpA16 GLN 60 HA -0.28 0.09 0.40 -0.75 4.36 3.83 1hcpA16 GLN 60 HB2 0.20 -0.06 0.17 -0.04 2.15 2.43 1hcpA16 GLN 60 HB3 0.49 0.16 0.04 -0.04 2.02 2.66 1hcpA16 GLN 60 HG2 0.19 0.12 -0.08 -0.04 2.40 2.59 1hcpA16 GLN 60 HG3 0.04 -0.44 -0.24 -0.04 2.39 1.71 1hcpA16 GLN 60 HE21 0.38 0.02 0.03 -0.04 6.97 7.37 1hcpA16 GLN 60 HE22 0.17 0.04 0.02 -0.04 7.69 7.88 1hcpA16 ALA 61 H 0.07 0.40 0.17 -0.55 8.40 8.50 1hcpA16 ALA 61 HA -0.10 0.12 0.42 -0.75 4.34 4.02 1hcpA16 ALA 61 HB3 0.12 0.02 -0.49 -0.04 1.41 1.02 1hcpA16 CYS 62 H -0.06 0.08 -0.46 -0.55 8.50 7.50 1hcpA16 CYS 62 HA -0.05 0.17 0.56 -0.75 4.58 4.51 1hcpA16 CYS 62 HB2 -0.07 -0.02 0.10 -0.04 2.97 2.94 1hcpA16 CYS 62 HB3 -0.06 0.03 -0.02 -0.04 2.97 2.87 1hcpA16 ARG 63 H -0.20 0.31 -0.22 -0.55 8.46 7.80 1hcpA16 ARG 63 HA -0.21 0.05 0.39 -0.75 4.34 3.81 1hcpA16 ARG 63 HB2 -0.47 0.05 0.15 -0.04 1.90 1.60 1hcpA16 ARG 63 HB3 -0.92 0.13 0.15 -0.04 1.80 1.12 1hcpA16 ARG 63 HG2 -0.38 -0.01 -0.12 -0.04 1.67 1.12 1hcpA16 ARG 63 HG3 -0.32 -0.04 0.00 -0.04 1.67 1.26 1hcpA16 ARG 63 HD2 -2.16 0.06 -0.02 -0.04 3.22 1.06 1hcpA16 ARG 63 HD3 -0.48 -0.07 -0.03 -0.04 3.22 2.61 1hcpA16 LEU 64 H -0.21 0.44 -0.21 -0.55 8.37 7.86 1hcpA16 LEU 64 HA 0.00 0.02 0.38 -0.75 4.35 4.00 1hcpA16 LEU 64 HB2 -0.37 0.06 0.08 -0.04 1.64 1.37 1hcpA16 LEU 64 HB3 -0.17 0.05 0.14 -0.04 1.64 1.63 1hcpA16 LEU 64 HG -0.43 -0.02 -0.33 -0.04 1.64 0.82 1hcpA16 LEU 64 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.72 1hcpA16 LEU 64 HD23 0.24 0.07 0.00 -0.04 0.89 1.16 1hcpA16 ARG 65 H -0.09 0.49 -0.11 -0.55 8.46 8.20 1hcpA16 ARG 65 HA 0.14 -0.01 0.33 -0.75 4.34 4.05 1hcpA16 ARG 65 HB2 -0.01 0.01 0.12 -0.04 1.90 1.97 1hcpA16 ARG 65 HB3 -0.03 0.04 0.15 -0.04 1.80 1.92 1hcpA16 ARG 65 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.61 1hcpA16 ARG 65 HG3 0.02 0.02 -0.04 -0.04 1.67 1.63 1hcpA16 ARG 65 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 1hcpA16 ARG 65 HD3 -0.02 0.07 -0.37 -0.04 3.22 2.86 1hcpA16 LYS 66 H -0.09 0.57 -0.56 -0.55 8.42 7.78 1hcpA16 LYS 66 HA -0.04 0.06 0.47 -0.75 4.32 4.05 1hcpA16 LYS 66 HB2 -0.12 0.09 0.22 -0.04 1.87 2.01 1hcpA16 LYS 66 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.61 1hcpA16 LYS 66 HG2 -0.06 0.02 0.05 -0.04 1.46 1.43 1hcpA16 LYS 66 HG3 -0.08 -0.13 -0.04 -0.04 1.46 1.17 1hcpA16 LYS 66 HD2 -0.05 0.03 0.03 -0.04 1.69 1.66 1hcpA16 LYS 66 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1hcpA16 LYS 66 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 1hcpA16 LYS 66 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1hcpA16 CYS 67 H -0.19 0.65 -0.04 -0.55 8.50 8.38 1hcpA16 CYS 67 HA -0.30 -0.07 0.31 -0.75 4.58 3.76 1hcpA16 CYS 67 HB2 -0.26 0.15 0.30 -0.04 2.97 3.12 1hcpA16 CYS 67 HB3 -0.78 -0.04 0.04 -0.04 2.97 2.14 1hcpA16 TYR 68 H -0.20 0.61 -0.22 -0.55 8.29 7.94 1hcpA16 TYR 68 HA -0.00 -0.08 0.54 -0.75 4.56 4.26 1hcpA16 TYR 68 HB2 0.03 0.17 0.06 -0.04 3.06 3.27 1hcpA16 TYR 68 HB3 0.04 -0.00 0.02 -0.04 2.98 3.00 1hcpA16 TYR 68 HD2 0.15 -0.04 -0.08 -0.04 7.15 7.14 1hcpA16 TYR 68 HE2 0.14 -0.03 -0.11 -0.04 6.85 6.81 1hcpA16 GLU 69 H 0.03 0.39 -0.43 -0.55 8.60 8.05 1hcpA16 GLU 69 HA 0.04 0.03 0.52 -0.75 4.29 4.13 1hcpA16 GLU 69 HB2 0.02 0.09 0.21 -0.04 2.09 2.36 1hcpA16 GLU 69 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 1hcpA16 GLU 69 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 1hcpA16 GLU 69 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1hcpA16 VAL 70 H -0.05 0.47 -0.26 -0.55 8.24 7.85 1hcpA16 VAL 70 HA -0.03 0.05 0.35 -0.75 4.13 3.75 1hcpA16 VAL 70 HB -0.15 0.17 0.06 -0.04 2.12 2.16 1hcpA16 VAL 70 HG13 -0.06 -0.04 -0.13 -0.04 0.97 0.71 1hcpA16 VAL 70 HG23 -0.11 0.03 -0.16 -0.04 0.95 0.67 1hcpA16 GLY 71 H 0.01 0.19 -1.12 -0.55 8.43 6.97 1hcpA16 GLY 71 HA2 0.05 0.03 0.22 -0.51 4.01 3.80 1hcpA16 GLY 71 HA3 0.03 0.07 0.42 -0.51 4.01 4.03 1hcpA16 MET 72 H 0.01 0.12 -0.12 -0.55 8.47 7.93 1hcpA16 MET 72 HA 0.09 0.17 0.47 -0.75 4.52 4.49 1hcpA16 MET 72 HB2 -0.23 0.09 0.05 -0.04 2.15 2.03 1hcpA16 MET 72 HB3 0.12 -0.02 -0.17 -0.04 2.03 1.92 1hcpA16 MET 72 HG2 0.00 0.16 -0.31 -0.04 2.63 2.44 1hcpA16 MET 72 HG3 -0.15 0.01 -0.14 -0.04 2.56 2.24 1hcpA16 MET 72 HE3 -0.15 -0.00 -0.12 -0.04 2.10 1.78 1hcpA16 MET 73 H 0.15 0.03 -0.03 -0.55 8.47 8.08 1hcpA16 MET 73 HA 0.31 -0.05 0.38 -0.75 4.52 4.41 1hcpA16 MET 73 HB2 0.06 0.26 0.19 -0.04 2.15 2.62 1hcpA16 MET 73 HB3 0.05 -0.05 0.04 -0.04 2.03 2.03 1hcpA16 MET 73 HG2 0.14 -0.01 -0.07 -0.04 2.63 2.64 1hcpA16 MET 73 HG3 0.11 -0.10 -0.65 -0.04 2.56 1.87 1hcpA16 MET 73 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1hcpA16 LYS 74 H -0.10 0.13 0.08 -0.55 8.42 7.98 1hcpA16 LYS 74 HA -2.10 -0.02 0.26 -0.75 4.32 1.71 1hcpA16 LYS 74 HB2 -0.42 -0.01 0.10 -0.04 1.87 1.49 1hcpA16 LYS 74 HB3 -0.22 -0.00 0.04 -0.04 1.79 1.57 1hcpA16 LYS 74 HG2 -0.14 0.01 0.05 -0.04 1.46 1.33 1hcpA16 LYS 74 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.31 1hcpA16 LYS 74 HD2 -0.08 -0.01 -0.12 -0.04 1.69 1.45 1hcpA16 LYS 74 HD3 -0.07 0.07 -0.56 -0.04 1.68 1.09 1hcpA16 LYS 74 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.92 1hcpA16 LYS 74 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1hcpA16 GLY 75 H -0.10 -0.16 -0.94 -0.55 8.43 6.68 1hcpA16 GLY 75 HA2 0.05 0.19 0.19 -0.51 4.01 3.94 1hcpA16 GLY 75 HA3 0.02 0.06 0.29 -0.51 4.01 3.87