============================================================================= 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 -5.042 -13.699 -12.214 -99.200 -91.000 TYR 13 0.840 -4.038 -16.411 -7.670 -99.200 -91.000 TYR 17 0.840 -14.422 -4.745 -11.130 -99.200 -91.000 HIS 18 0.900 -13.047 -5.779 -3.821 -99.200 -91.000 TYR 19 0.840 -11.035 0.422 -3.959 -99.200 -91.000 TRP 22 1.040 -11.626 -8.214 -12.122 -99.200 -91.000 TRP6 22 1.020 -13.457 -9.168 -11.076 -99.200 -91.000 PHE 30 1.000 -1.340 1.640 0.573 -99.200 -91.000 PHE 31 1.000 -7.548 3.852 -4.039 -99.200 -91.000 HIS 38 0.900 -5.279 15.024 2.719 -99.200 -91.000 TYR 41 0.840 -0.178 7.562 1.306 -99.200 -91.000 TYR 68 0.840 -4.492 8.075 -5.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA30 MET 1 HA -0.00 -0.04 0.16 -0.75 4.52 3.88 1hcpA30 MET 1 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 1hcpA30 MET 1 HB3 -0.01 -0.18 0.09 -0.04 2.03 1.89 1hcpA30 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 1hcpA30 MET 1 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.56 1hcpA30 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1hcpA30 LYS 2 H -0.00 0.02 0.05 -0.55 8.42 7.94 1hcpA30 LYS 2 HA -0.00 0.14 0.45 -0.75 4.32 4.15 1hcpA30 LYS 2 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 1hcpA30 LYS 2 HB3 0.01 0.18 -0.06 -0.04 1.79 1.87 1hcpA30 LYS 2 HG2 0.01 -0.04 -0.29 -0.04 1.46 1.10 1hcpA30 LYS 2 HG3 0.02 -0.02 -0.17 -0.04 1.46 1.25 1hcpA30 LYS 2 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1hcpA30 LYS 2 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1hcpA30 LYS 2 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1hcpA30 LYS 2 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1hcpA30 GLU 3 H -0.02 0.03 0.10 -0.55 8.60 8.16 1hcpA30 GLU 3 HA -0.02 0.02 0.39 -0.75 4.29 3.93 1hcpA30 GLU 3 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 1hcpA30 GLU 3 HB3 -0.07 0.01 0.06 -0.04 1.99 1.95 1hcpA30 GLU 3 HG2 -0.10 0.00 -0.04 -0.04 2.34 2.16 1hcpA30 GLU 3 HG3 -0.17 0.00 -0.28 -0.04 2.34 1.85 1hcpA30 THR 4 H -0.10 0.16 0.17 -0.55 8.28 7.96 1hcpA30 THR 4 HA -0.28 0.02 0.55 -0.75 4.39 3.92 1hcpA30 THR 4 HB 0.15 -0.04 -0.01 -0.04 4.32 4.38 1hcpA30 THR 4 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 1hcpA30 ARG 5 H -0.64 0.12 0.11 -0.55 8.46 7.50 1hcpA30 ARG 5 HA -0.86 0.20 0.77 -0.75 4.34 3.70 1hcpA30 ARG 5 HB2 -0.78 0.03 -0.00 -0.04 1.90 1.11 1hcpA30 ARG 5 HB3 -1.12 0.04 0.08 -0.04 1.80 0.76 1hcpA30 ARG 5 HG2 -0.90 -0.01 0.06 -0.04 1.67 0.78 1hcpA30 ARG 5 HG3 -2.81 -0.00 -0.05 -0.04 1.67 -1.24 1hcpA30 ARG 5 HD2 -1.02 0.04 -0.08 -0.04 3.22 2.12 1hcpA30 ARG 5 HD3 -0.66 -0.12 -0.22 -0.04 3.22 2.19 1hcpA30 TYR 6 H -0.18 0.25 0.12 -0.55 8.29 7.93 1hcpA30 TYR 6 HA -0.00 -0.19 0.36 -0.75 4.56 3.97 1hcpA30 TYR 6 HB2 -0.08 0.19 -0.18 -0.04 3.06 2.95 1hcpA30 TYR 6 HB3 -0.19 -0.28 -0.13 -0.04 2.98 2.34 1hcpA30 TYR 6 HD2 -0.34 -0.08 -0.09 -0.04 7.15 6.60 1hcpA30 TYR 6 HE2 -0.08 -0.03 -0.05 -0.04 6.85 6.65 1hcpA30 CYS 7 H 0.14 0.05 0.07 -0.55 8.50 8.21 1hcpA30 CYS 7 HA 0.14 0.23 0.65 -0.75 4.58 4.84 1hcpA30 CYS 7 HB2 0.08 -0.02 0.13 -0.04 2.97 3.12 1hcpA30 CYS 7 HB3 0.04 0.14 -0.37 -0.04 2.97 2.75 1hcpA30 ALA 8 H 0.09 0.09 0.15 -0.55 8.40 8.18 1hcpA30 ALA 8 HA 0.10 0.11 0.33 -0.75 4.34 4.12 1hcpA30 ALA 8 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1hcpA30 VAL 9 H 0.01 -0.29 -0.54 -0.55 8.24 6.87 1hcpA30 VAL 9 HA -0.00 0.22 0.52 -0.75 4.13 4.11 1hcpA30 VAL 9 HB -0.04 -0.15 -0.17 -0.04 2.12 1.73 1hcpA30 VAL 9 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.72 1hcpA30 VAL 9 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 1hcpA30 CYS 10 H -0.04 -0.09 -0.05 -0.55 8.50 7.78 1hcpA30 CYS 10 HA -0.05 0.13 0.28 -0.75 4.58 4.18 1hcpA30 CYS 10 HB2 -0.11 0.04 0.00 -0.04 2.97 2.87 1hcpA30 CYS 10 HB3 -0.08 -0.03 0.09 -0.04 2.97 2.91 1hcpA30 ASN 11 H -0.00 -0.12 -0.04 -0.55 8.53 7.82 1hcpA30 ASN 11 HA -0.01 0.31 0.65 -0.75 4.76 4.96 1hcpA30 ASN 11 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 1hcpA30 ASN 11 HB3 0.05 -0.18 0.17 -0.04 2.79 2.78 1hcpA30 ASN 11 HD21 0.02 0.09 -0.04 -0.04 7.03 7.06 1hcpA30 ASN 11 HD22 0.05 0.01 -0.08 -0.04 7.74 7.68 1hcpA30 ASP 12 H 0.06 0.07 -0.01 -0.55 8.40 7.98 1hcpA30 ASP 12 HA 0.02 0.21 0.40 -0.75 4.63 4.50 1hcpA30 ASP 12 HB2 -0.09 0.29 -0.29 -0.04 2.71 2.58 1hcpA30 ASP 12 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.61 1hcpA30 TYR 13 H -0.24 0.21 0.09 -0.55 8.29 7.80 1hcpA30 TYR 13 HA 0.18 0.24 0.44 -0.75 4.56 4.67 1hcpA30 TYR 13 HB2 0.09 -0.09 0.14 -0.04 3.06 3.15 1hcpA30 TYR 13 HB3 0.08 0.11 0.05 -0.04 2.98 3.18 1hcpA30 TYR 13 HD2 0.11 0.02 0.04 -0.04 7.15 7.28 1hcpA30 TYR 13 HE2 0.12 0.03 -0.00 -0.04 6.85 6.95 1hcpA30 ALA 14 H 0.15 0.08 0.00 -0.55 8.40 8.08 1hcpA30 ALA 14 HA 0.20 -0.12 0.27 -0.75 4.34 3.94 1hcpA30 ALA 14 HB3 0.27 0.10 -0.52 -0.04 1.41 1.22 1hcpA30 SER 15 H 0.27 0.13 0.16 -0.55 8.46 8.46 1hcpA30 SER 15 HA 0.16 0.15 0.50 -0.75 4.49 4.55 1hcpA30 SER 15 HB2 0.16 0.05 0.04 -0.04 3.95 4.16 1hcpA30 SER 15 HB3 0.12 -0.07 0.11 -0.04 3.93 4.05 1hcpA30 GLY 16 H 0.37 0.11 -0.28 -0.55 8.43 8.09 1hcpA30 GLY 16 HA2 0.50 0.03 0.15 -0.51 4.01 4.19 1hcpA30 GLY 16 HA3 0.27 0.18 0.59 -0.51 4.01 4.54 1hcpA30 TYR 17 H -0.01 0.17 0.11 -0.55 8.29 8.00 1hcpA30 TYR 17 HA -0.70 0.25 0.76 -0.75 4.56 4.12 1hcpA30 TYR 17 HB2 -0.71 -0.01 0.08 -0.04 3.06 2.38 1hcpA30 TYR 17 HB3 -0.42 0.05 -0.03 -0.04 2.98 2.54 1hcpA30 TYR 17 HD2 -1.34 -0.01 -0.28 -0.04 7.15 5.47 1hcpA30 TYR 17 HE2 -0.89 0.01 -0.17 -0.04 6.85 5.76 1hcpA30 HIS 18 H -0.61 0.06 0.34 -0.55 8.41 7.66 1hcpA30 HIS 18 HA -0.24 0.21 0.75 -0.75 4.63 4.60 1hcpA30 HIS 18 HB2 -0.21 -0.04 -0.04 -0.04 3.26 2.93 1hcpA30 HIS 18 HB3 -0.26 0.05 0.05 -0.04 3.20 2.99 1hcpA30 HIS 18 HD2 0.12 -0.08 -0.05 -0.04 6.97 6.92 1hcpA30 HIS 18 HE1 0.10 0.05 -0.46 -0.04 7.75 7.39 1hcpA30 TYR 19 H -0.30 -0.03 0.22 -0.55 8.29 7.63 1hcpA30 TYR 19 HA -0.06 0.41 0.82 -0.75 4.56 4.97 1hcpA30 TYR 19 HB2 -0.17 -0.05 0.10 -0.04 3.06 2.90 1hcpA30 TYR 19 HB3 -0.12 -0.11 0.20 -0.04 2.98 2.91 1hcpA30 TYR 19 HD2 0.18 -0.13 -0.23 -0.04 7.15 6.93 1hcpA30 TYR 19 HE2 0.20 -0.05 -0.05 -0.04 6.85 6.91 1hcpA30 GLY 20 H -0.43 0.17 -0.18 -0.55 8.43 7.44 1hcpA30 GLY 20 HA2 -0.30 -0.00 0.29 -0.51 4.01 3.49 1hcpA30 GLY 20 HA3 -0.18 0.19 0.40 -0.51 4.01 3.91 1hcpA30 VAL 21 H -0.92 -0.25 -0.64 -0.55 8.24 5.88 1hcpA30 VAL 21 HA -0.43 0.21 0.65 -0.75 4.13 3.81 1hcpA30 VAL 21 HB -0.07 -0.09 -0.02 -0.04 2.12 1.89 1hcpA30 VAL 21 HG13 -0.10 0.16 -0.16 -0.04 0.97 0.83 1hcpA30 VAL 21 HG23 -0.12 -0.06 -0.16 -0.04 0.95 0.57 1hcpA30 TRP 22 H 0.11 0.26 0.06 -0.55 7.97 7.85 1hcpA30 TRP 22 HA 0.06 0.21 0.57 -0.75 4.62 4.70 1hcpA30 TRP 22 HB2 0.05 0.17 0.23 -0.04 3.23 3.63 1hcpA30 TRP 22 HB3 0.03 -0.05 -0.07 -0.04 3.23 3.10 1hcpA30 TRP 22 HD1 0.09 0.06 0.05 -0.04 7.22 7.39 1hcpA30 TRP 22 HE1 -0.04 0.06 -0.04 -0.04 10.20 10.14 1hcpA30 TRP 22 HE3 0.06 0.01 -0.30 -0.04 7.59 7.32 1hcpA30 TRP 22 HZ2 -0.28 0.04 -0.06 -0.04 7.44 7.10 1hcpA30 TRP 22 HZ3 -0.01 -0.04 -0.07 -0.04 7.13 6.97 1hcpA30 TRP 22 HH2 -0.15 0.04 -0.05 -0.04 7.19 6.98 1hcpA30 SER 23 H 0.06 0.40 0.20 -0.55 8.46 8.57 1hcpA30 SER 23 HA 0.14 -0.01 0.88 -0.75 4.49 4.75 1hcpA30 SER 23 HB2 0.23 0.12 -0.05 -0.04 3.95 4.22 1hcpA30 SER 23 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 1hcpA30 CYS 24 H 0.12 0.02 0.14 -0.55 8.50 8.25 1hcpA30 CYS 24 HA 0.19 -0.07 0.68 -0.75 4.58 4.63 1hcpA30 CYS 24 HB2 0.10 -0.12 0.19 -0.04 2.97 3.09 1hcpA30 CYS 24 HB3 0.13 0.24 0.06 -0.04 2.97 3.35 1hcpA30 GLU 25 H 0.09 0.20 0.18 -0.55 8.60 8.53 1hcpA30 GLU 25 HA 0.02 0.23 0.58 -0.75 4.29 4.37 1hcpA30 GLU 25 HB2 0.05 -0.14 0.27 -0.04 2.09 2.23 1hcpA30 GLU 25 HB3 0.03 0.12 0.08 -0.04 1.99 2.17 1hcpA30 GLU 25 HG2 0.03 0.08 0.03 -0.04 2.34 2.43 1hcpA30 GLU 25 HG3 0.07 -0.05 0.16 -0.04 2.34 2.48 1hcpA30 GLY 26 H 0.06 0.21 0.14 -0.55 8.43 8.29 1hcpA30 GLY 26 HA2 0.08 0.11 0.36 -0.51 4.01 4.05 1hcpA30 GLY 26 HA3 0.06 0.12 0.32 -0.51 4.01 4.01 1hcpA30 CYS 27 H 0.07 -0.16 -1.36 -0.55 8.50 6.51 1hcpA30 CYS 27 HA 0.05 0.15 0.51 -0.75 4.58 4.53 1hcpA30 CYS 27 HB2 0.00 -0.02 -0.08 -0.04 2.97 2.83 1hcpA30 CYS 27 HB3 0.07 -0.04 -0.20 -0.04 2.97 2.76 1hcpA30 LYS 28 H 0.12 0.28 -0.03 -0.55 8.42 8.24 1hcpA30 LYS 28 HA 0.20 0.02 0.42 -0.75 4.32 4.21 1hcpA30 LYS 28 HB2 0.27 0.02 0.10 -0.04 1.87 2.23 1hcpA30 LYS 28 HB3 0.09 0.02 0.37 -0.04 1.79 2.23 1hcpA30 LYS 28 HG2 0.11 -0.03 -0.18 -0.04 1.46 1.31 1hcpA30 LYS 28 HG3 0.38 -0.00 -0.20 -0.04 1.46 1.60 1hcpA30 LYS 28 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.49 1hcpA30 LYS 28 HD3 -0.22 -0.04 -0.04 -0.04 1.68 1.34 1hcpA30 LYS 28 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1hcpA30 LYS 28 HE3 -0.10 0.05 -0.02 -0.04 2.99 2.87 1hcpA30 ALA 29 H 0.12 0.45 -0.10 -0.55 8.40 8.33 1hcpA30 ALA 29 HA 0.09 0.09 0.30 -0.75 4.34 4.07 1hcpA30 ALA 29 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 1hcpA30 PHE 30 H 0.23 0.23 -0.50 -0.55 8.34 7.75 1hcpA30 PHE 30 HA 0.04 0.03 0.34 -0.75 4.62 4.29 1hcpA30 PHE 30 HB2 0.03 0.12 0.20 -0.04 3.15 3.46 1hcpA30 PHE 30 HB3 0.05 0.08 0.17 -0.04 3.06 3.32 1hcpA30 PHE 30 HD2 0.05 0.02 -0.22 -0.04 7.28 7.10 1hcpA30 PHE 30 HE2 0.05 -0.07 -0.04 -0.04 7.38 7.28 1hcpA30 PHE 30 HZ 0.15 0.10 -0.01 -0.04 7.32 7.52 1hcpA30 PHE 31 H 0.35 0.54 -0.29 -0.55 8.34 8.39 1hcpA30 PHE 31 HA 0.01 0.02 0.40 -0.75 4.62 4.30 1hcpA30 PHE 31 HB2 -0.13 -0.02 0.09 -0.04 3.15 3.04 1hcpA30 PHE 31 HB3 -0.35 0.15 0.14 -0.04 3.06 2.95 1hcpA30 PHE 31 HD2 -0.88 0.04 -0.07 -0.04 7.28 6.33 1hcpA30 PHE 31 HE2 -0.34 -0.04 -0.19 -0.04 7.38 6.77 1hcpA30 PHE 31 HZ 0.17 -0.03 -0.12 -0.04 7.32 7.29 1hcpA30 LYS 32 H 0.07 0.60 -0.19 -0.55 8.42 8.35 1hcpA30 LYS 32 HA -0.20 -0.02 0.52 -0.75 4.32 3.86 1hcpA30 LYS 32 HB2 0.14 0.10 0.10 -0.04 1.87 2.16 1hcpA30 LYS 32 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1hcpA30 LYS 32 HG2 0.17 -0.02 0.07 -0.04 1.46 1.64 1hcpA30 LYS 32 HG3 0.12 -0.01 0.03 -0.04 1.46 1.56 1hcpA30 LYS 32 HD2 0.00 0.00 0.08 -0.04 1.69 1.74 1hcpA30 LYS 32 HD3 -0.04 -0.03 0.14 -0.04 1.68 1.72 1hcpA30 LYS 32 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1hcpA30 LYS 32 HE3 0.05 0.06 0.04 -0.04 2.99 3.10 1hcpA30 ARG 33 H -0.13 0.24 -0.95 -0.55 8.46 7.07 1hcpA30 ARG 33 HA -0.07 0.04 0.58 -0.75 4.34 4.14 1hcpA30 ARG 33 HB2 -0.13 0.03 0.09 -0.04 1.90 1.85 1hcpA30 ARG 33 HB3 -0.28 0.11 0.07 -0.04 1.80 1.66 1hcpA30 ARG 33 HG2 -0.07 -0.00 0.04 -0.04 1.67 1.59 1hcpA30 ARG 33 HG3 -0.06 -0.04 0.07 -0.04 1.67 1.60 1hcpA30 ARG 33 HD2 -0.08 -0.05 -0.03 -0.04 3.22 3.02 1hcpA30 ARG 33 HD3 -0.22 -0.01 -0.01 -0.04 3.22 2.95 1hcpA30 SER 34 H -0.24 0.26 -0.20 -0.55 8.46 7.74 1hcpA30 SER 34 HA -0.06 0.09 0.55 -0.75 4.49 4.32 1hcpA30 SER 34 HB2 0.07 -0.03 -0.26 -0.04 3.95 3.69 1hcpA30 SER 34 HB3 -0.35 -0.09 -0.06 -0.04 3.93 3.38 1hcpA30 ILE 35 H -0.27 0.07 -0.00 -0.55 8.25 7.50 1hcpA30 ILE 35 HA -0.26 -0.05 0.37 -0.75 4.18 3.49 1hcpA30 ILE 35 HB -0.13 0.00 -0.03 -0.04 1.89 1.69 1hcpA30 ILE 35 HG12 -0.40 0.09 0.19 -0.04 1.49 1.33 1hcpA30 ILE 35 HG13 -0.23 -0.05 0.07 -0.04 1.21 0.96 1hcpA30 ILE 35 HG23 -0.04 -0.04 0.06 -0.04 0.93 0.87 1hcpA30 ILE 35 HD13 -1.49 -0.08 -0.10 -0.04 0.88 -0.83 1hcpA30 GLN 36 H 0.26 -0.04 0.10 -0.55 8.47 8.24 1hcpA30 GLN 36 HA -0.25 -0.08 0.42 -0.75 4.36 3.70 1hcpA30 GLN 36 HB2 -0.01 0.25 0.11 -0.04 2.15 2.46 1hcpA30 GLN 36 HB3 -0.06 -0.10 0.09 -0.04 2.02 1.91 1hcpA30 GLN 36 HG2 -0.04 -0.05 -0.06 -0.04 2.40 2.21 1hcpA30 GLN 36 HG3 -0.04 -0.00 -0.59 -0.04 2.39 1.72 1hcpA30 GLN 36 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.82 1hcpA30 GLN 36 HE22 -0.05 0.00 -0.10 -0.04 7.69 7.49 1hcpA30 GLY 37 H -0.22 0.03 0.14 -0.55 8.43 7.83 1hcpA30 GLY 37 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 1hcpA30 GLY 37 HA3 -0.05 -0.07 0.32 -0.51 4.01 3.70 1hcpA30 HIS 38 H 0.04 -0.19 -0.39 -0.55 8.41 7.33 1hcpA30 HIS 38 HA -0.03 -0.12 0.31 -0.75 4.63 4.05 1hcpA30 HIS 38 HB2 -0.04 -0.12 0.05 -0.04 3.26 3.10 1hcpA30 HIS 38 HB3 -0.05 0.27 -0.09 -0.04 3.20 3.29 1hcpA30 HIS 38 HD2 -0.03 0.10 -0.17 -0.04 6.97 6.83 1hcpA30 HIS 38 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1hcpA30 ASN 39 H -1.22 -0.07 0.10 -0.55 8.53 6.79 1hcpA30 ASN 39 HA -0.30 -0.12 0.41 -0.75 4.76 3.99 1hcpA30 ASN 39 HB2 -0.01 0.07 -0.28 -0.04 2.88 2.61 1hcpA30 ASN 39 HB3 -0.03 0.10 0.17 -0.04 2.79 2.99 1hcpA30 ASN 39 HD21 0.08 -0.05 0.05 -0.04 7.03 7.07 1hcpA30 ASN 39 HD22 0.11 0.04 0.03 -0.04 7.74 7.87 1hcpA30 ASP 40 H 0.01 0.08 0.13 -0.55 8.40 8.07 1hcpA30 ASP 40 HA 0.05 0.12 0.66 -0.75 4.63 4.71 1hcpA30 ASP 40 HB2 0.01 0.01 -0.02 -0.04 2.71 2.67 1hcpA30 ASP 40 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1hcpA30 TYR 41 H 0.18 0.27 0.20 -0.55 8.29 8.39 1hcpA30 TYR 41 HA 0.00 0.03 0.88 -0.75 4.56 4.73 1hcpA30 TYR 41 HB2 0.03 0.15 0.07 -0.04 3.06 3.27 1hcpA30 TYR 41 HB3 0.05 -0.05 -0.03 -0.04 2.98 2.91 1hcpA30 TYR 41 HD2 0.03 -0.16 -0.56 -0.04 7.15 6.42 1hcpA30 TYR 41 HE2 -0.09 -0.06 -0.10 -0.04 6.85 6.56 1hcpA30 MET 42 H -0.09 0.05 0.11 -0.55 8.47 7.99 1hcpA30 MET 42 HA 0.01 0.07 0.28 -0.75 4.52 4.12 1hcpA30 MET 42 HB2 -0.04 -0.03 0.17 -0.04 2.15 2.22 1hcpA30 MET 42 HB3 0.01 -0.09 0.16 -0.04 2.03 2.07 1hcpA30 MET 42 HG2 -0.01 -0.02 0.11 -0.04 2.63 2.68 1hcpA30 MET 42 HG3 -0.03 0.06 0.07 -0.04 2.56 2.62 1hcpA30 MET 42 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 1hcpA30 CYS 43 H 0.02 0.03 0.11 -0.55 8.50 8.12 1hcpA30 CYS 43 HA 0.02 -0.12 0.32 -0.75 4.58 4.04 1hcpA30 CYS 43 HB2 0.04 -0.13 -0.35 -0.04 2.97 2.49 1hcpA30 CYS 43 HB3 0.05 0.24 0.11 -0.04 2.97 3.34 1hcpA30 PRO 44 HA 0.04 0.26 0.51 -0.51 4.44 4.74 1hcpA30 PRO 44 HB2 0.02 0.00 0.16 -0.04 2.28 2.42 1hcpA30 PRO 44 HB3 0.03 0.13 0.06 -0.04 2.02 2.19 1hcpA30 PRO 44 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 1hcpA30 PRO 44 HG3 0.02 0.04 -0.03 -0.04 2.03 2.01 1hcpA30 PRO 44 HD2 0.02 -0.02 0.06 -0.04 3.68 3.70 1hcpA30 PRO 44 HD3 0.02 -0.07 -0.12 -0.04 3.65 3.45 1hcpA30 ALA 45 H 0.02 0.02 -0.81 -0.55 8.40 7.08 1hcpA30 ALA 45 HA 0.02 0.18 0.58 -0.75 4.34 4.36 1hcpA30 ALA 45 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.34 1hcpA30 THR 46 H 0.01 0.05 0.07 -0.55 8.28 7.87 1hcpA30 THR 46 HA 0.01 0.18 0.48 -0.75 4.39 4.32 1hcpA30 THR 46 HB 0.01 0.17 -0.47 -0.04 4.32 3.99 1hcpA30 THR 46 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 1hcpA30 ASN 47 H 0.01 0.03 0.05 -0.55 8.53 8.07 1hcpA30 ASN 47 HA 0.01 0.21 0.51 -0.75 4.76 4.74 1hcpA30 ASN 47 HB2 0.01 -0.02 0.12 -0.04 2.88 2.94 1hcpA30 ASN 47 HB3 0.01 -0.06 0.14 -0.04 2.79 2.83 1hcpA30 ASN 47 HD21 0.00 -0.07 0.06 -0.04 7.03 6.99 1hcpA30 ASN 47 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 1hcpA30 GLN 48 H 0.01 0.35 -1.36 -0.55 8.47 6.93 1hcpA30 GLN 48 HA 0.01 -0.08 0.25 -0.75 4.36 3.78 1hcpA30 GLN 48 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1hcpA30 GLN 48 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1hcpA30 GLN 48 HG2 -0.00 0.06 -0.18 -0.04 2.40 2.24 1hcpA30 GLN 48 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.29 1hcpA30 GLN 48 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1hcpA30 GLN 48 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1hcpA30 CYS 49 H 0.00 -0.05 0.11 -0.55 8.50 8.02 1hcpA30 CYS 49 HA -0.00 0.17 0.60 -0.75 4.58 4.60 1hcpA30 CYS 49 HB2 -0.01 -0.08 -0.19 -0.04 2.97 2.65 1hcpA30 CYS 49 HB3 -0.00 -0.03 0.02 -0.04 2.97 2.92 1hcpA30 THR 50 H -0.01 0.06 0.09 -0.55 8.28 7.87 1hcpA30 THR 50 HA -0.01 0.24 0.68 -0.75 4.39 4.53 1hcpA30 THR 50 HB -0.01 -0.10 0.04 -0.04 4.32 4.20 1hcpA30 THR 50 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1hcpA30 ILE 51 H -0.02 0.29 0.08 -0.55 8.25 8.04 1hcpA30 ILE 51 HA -0.05 -0.05 0.77 -0.75 4.18 4.10 1hcpA30 ILE 51 HB -0.03 0.06 0.10 -0.04 1.89 1.98 1hcpA30 ILE 51 HG12 -0.03 -0.03 -0.37 -0.04 1.49 1.02 1hcpA30 ILE 51 HG13 -0.04 0.05 -0.16 -0.04 1.21 1.02 1hcpA30 ILE 51 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.69 1hcpA30 ILE 51 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.62 1hcpA30 ASP 52 H -0.04 -0.04 -0.13 -0.55 8.40 7.65 1hcpA30 ASP 52 HA -0.03 0.55 0.53 -0.75 4.63 4.92 1hcpA30 ASP 52 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1hcpA30 ASP 52 HB3 -0.03 0.27 0.11 -0.04 2.70 3.02 1hcpA30 LYS 53 H -0.02 0.24 0.09 -0.55 8.42 8.18 1hcpA30 LYS 53 HA -0.01 0.08 0.82 -0.75 4.32 4.46 1hcpA30 LYS 53 HB2 0.00 0.04 -0.05 -0.04 1.87 1.82 1hcpA30 LYS 53 HB3 0.00 0.07 -0.08 -0.04 1.79 1.74 1hcpA30 LYS 53 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1hcpA30 LYS 53 HG3 -0.01 -0.03 0.15 -0.04 1.46 1.54 1hcpA30 LYS 53 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1hcpA30 LYS 53 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1hcpA30 LYS 53 HE2 0.00 -0.02 -0.12 -0.04 2.99 2.81 1hcpA30 LYS 53 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1hcpA30 ASN 54 H -0.00 0.17 -0.06 -0.55 8.53 8.09 1hcpA30 ASN 54 HA -0.00 0.19 0.45 -0.75 4.76 4.65 1hcpA30 ASN 54 HB2 -0.01 0.32 0.08 -0.04 2.88 3.22 1hcpA30 ASN 54 HB3 -0.02 -0.47 0.04 -0.04 2.79 2.30 1hcpA30 ASN 54 HD21 -0.00 0.06 -0.00 -0.04 7.03 7.04 1hcpA30 ASN 54 HD22 -0.00 0.10 0.09 -0.04 7.74 7.88 1hcpA30 ARG 55 H -0.01 -0.34 0.16 -0.55 8.46 7.72 1hcpA30 ARG 55 HA 0.01 0.21 0.64 -0.75 4.34 4.45 1hcpA30 ARG 55 HB2 0.01 0.11 -0.21 -0.04 1.90 1.77 1hcpA30 ARG 55 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 1hcpA30 ARG 55 HG2 0.02 0.00 -0.05 -0.04 1.67 1.61 1hcpA30 ARG 55 HG3 0.02 0.06 0.09 -0.04 1.67 1.79 1hcpA30 ARG 55 HD2 0.02 0.00 -0.08 -0.04 3.22 3.12 1hcpA30 ARG 55 HD3 0.01 0.04 -0.02 -0.04 3.22 3.22 1hcpA30 ARG 56 H -0.01 -0.17 0.16 -0.55 8.46 7.89 1hcpA30 ARG 56 HA -0.02 0.19 0.53 -0.75 4.34 4.30 1hcpA30 ARG 56 HB2 0.04 -0.01 -0.11 -0.04 1.90 1.78 1hcpA30 ARG 56 HB3 0.14 0.07 0.11 -0.04 1.80 2.08 1hcpA30 ARG 56 HG2 0.07 0.24 -0.18 -0.04 1.67 1.77 1hcpA30 ARG 56 HG3 0.04 -0.15 -0.54 -0.04 1.67 0.98 1hcpA30 ARG 56 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 1hcpA30 ARG 56 HD3 0.14 0.04 -0.03 -0.04 3.22 3.33 1hcpA30 LYS 57 H -0.04 -0.37 0.04 -0.55 8.42 7.50 1hcpA30 LYS 57 HA -0.05 -0.03 0.23 -0.75 4.32 3.72 1hcpA30 LYS 57 HB2 -0.19 0.28 -0.05 -0.04 1.87 1.86 1hcpA30 LYS 57 HB3 -0.10 0.01 0.03 -0.04 1.79 1.69 1hcpA30 LYS 57 HG2 -0.08 0.11 -0.18 -0.04 1.46 1.27 1hcpA30 LYS 57 HG3 -0.06 -0.08 -0.28 -0.04 1.46 0.99 1hcpA30 LYS 57 HD2 -0.18 -0.03 -0.59 -0.04 1.69 0.85 1hcpA30 LYS 57 HD3 -0.18 0.02 -0.20 -0.04 1.68 1.28 1hcpA30 LYS 57 HE2 -0.06 -0.07 -0.19 -0.04 2.99 2.63 1hcpA30 LYS 57 HE3 -0.04 0.18 -0.15 -0.04 2.99 2.94 1hcpA30 SER 58 H -0.03 0.03 0.03 -0.55 8.46 7.95 1hcpA30 SER 58 HA -0.01 0.03 0.33 -0.75 4.49 4.09 1hcpA30 SER 58 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 1hcpA30 SER 58 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 1hcpA30 CYS 59 H -0.03 0.37 -0.49 -0.55 8.50 7.80 1hcpA30 CYS 59 HA -0.00 0.04 0.47 -0.75 4.58 4.34 1hcpA30 CYS 59 HB2 -0.02 0.10 -0.56 -0.04 2.97 2.44 1hcpA30 CYS 59 HB3 -0.02 -0.05 -0.10 -0.04 2.97 2.76 1hcpA30 GLN 60 H -0.00 0.69 -0.40 -0.55 8.47 8.21 1hcpA30 GLN 60 HA -0.10 0.16 0.46 -0.75 4.36 4.12 1hcpA30 GLN 60 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 1hcpA30 GLN 60 HB3 0.23 0.02 0.00 -0.04 2.02 2.23 1hcpA30 GLN 60 HG2 0.12 0.08 0.02 -0.04 2.40 2.58 1hcpA30 GLN 60 HG3 0.00 0.06 -0.36 -0.04 2.39 2.05 1hcpA30 GLN 60 HE21 0.01 -0.08 -0.19 -0.04 6.97 6.67 1hcpA30 GLN 60 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 1hcpA30 ALA 61 H 0.05 0.16 -0.16 -0.55 8.40 7.90 1hcpA30 ALA 61 HA 0.37 0.16 0.41 -0.75 4.34 4.53 1hcpA30 ALA 61 HB3 0.05 0.03 -0.16 -0.04 1.41 1.29 1hcpA30 CYS 62 H 0.14 0.27 -1.22 -0.55 8.50 7.14 1hcpA30 CYS 62 HA 0.08 0.15 0.49 -0.75 4.58 4.54 1hcpA30 CYS 62 HB2 0.01 0.04 -0.16 -0.04 2.97 2.82 1hcpA30 CYS 62 HB3 0.04 0.07 -0.04 -0.04 2.97 3.00 1hcpA30 ARG 63 H 0.02 0.33 0.19 -0.55 8.46 8.45 1hcpA30 ARG 63 HA -0.10 0.03 0.44 -0.75 4.34 3.96 1hcpA30 ARG 63 HB2 -0.27 0.20 0.13 -0.04 1.90 1.91 1hcpA30 ARG 63 HB3 -0.61 0.04 0.14 -0.04 1.80 1.33 1hcpA30 ARG 63 HG2 -0.21 -0.04 -0.00 -0.04 1.67 1.38 1hcpA30 ARG 63 HG3 -0.46 0.00 -0.06 -0.04 1.67 1.12 1hcpA30 ARG 63 HD2 -0.25 -0.09 -0.08 -0.04 3.22 2.76 1hcpA30 ARG 63 HD3 -0.30 0.07 -0.35 -0.04 3.22 2.61 1hcpA30 LEU 64 H 0.21 0.40 0.02 -0.55 8.37 8.45 1hcpA30 LEU 64 HA 0.15 0.05 0.28 -0.75 4.35 4.07 1hcpA30 LEU 64 HB2 0.50 0.08 0.04 -0.04 1.64 2.21 1hcpA30 LEU 64 HB3 0.19 -0.08 -0.07 -0.04 1.64 1.64 1hcpA30 LEU 64 HG -0.44 -0.07 -0.41 -0.04 1.64 0.68 1hcpA30 LEU 64 HD13 -0.25 0.02 -0.15 -0.04 0.93 0.51 1hcpA30 LEU 64 HD23 -0.59 0.06 -0.13 -0.04 0.89 0.19 1hcpA30 ARG 65 H 0.08 0.08 -0.49 -0.55 8.46 7.57 1hcpA30 ARG 65 HA 0.19 0.06 0.33 -0.75 4.34 4.16 1hcpA30 ARG 65 HB2 0.09 0.01 0.05 -0.04 1.90 2.01 1hcpA30 ARG 65 HB3 0.05 0.10 0.04 -0.04 1.80 1.95 1hcpA30 ARG 65 HG2 0.13 0.01 0.01 -0.04 1.67 1.78 1hcpA30 ARG 65 HG3 0.07 0.03 -0.01 -0.04 1.67 1.72 1hcpA30 ARG 65 HD2 0.06 0.01 -0.32 -0.04 3.22 2.93 1hcpA30 ARG 65 HD3 0.15 -0.08 0.03 -0.04 3.22 3.28 1hcpA30 LYS 66 H -0.01 0.59 -0.24 -0.55 8.42 8.21 1hcpA30 LYS 66 HA -0.01 0.04 0.37 -0.75 4.32 3.96 1hcpA30 LYS 66 HB2 -0.06 0.09 0.22 -0.04 1.87 2.07 1hcpA30 LYS 66 HB3 -0.07 -0.11 -0.06 -0.04 1.79 1.52 1hcpA30 LYS 66 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1hcpA30 LYS 66 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1hcpA30 LYS 66 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 1hcpA30 LYS 66 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.63 1hcpA30 LYS 66 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1hcpA30 LYS 66 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1hcpA30 CYS 67 H -0.13 0.63 -0.34 -0.55 8.50 8.11 1hcpA30 CYS 67 HA -0.31 -0.06 0.37 -0.75 4.58 3.82 1hcpA30 CYS 67 HB2 -0.20 0.10 0.19 -0.04 2.97 3.02 1hcpA30 CYS 67 HB3 -0.80 -0.02 -0.06 -0.04 2.97 2.04 1hcpA30 TYR 68 H -0.14 0.64 -0.15 -0.55 8.29 8.09 1hcpA30 TYR 68 HA -0.03 -0.02 0.61 -0.75 4.56 4.37 1hcpA30 TYR 68 HB2 0.03 0.15 0.13 -0.04 3.06 3.32 1hcpA30 TYR 68 HB3 0.03 -0.04 0.05 -0.04 2.98 2.98 1hcpA30 TYR 68 HD2 0.15 -0.02 -0.09 -0.04 7.15 7.15 1hcpA30 TYR 68 HE2 0.05 -0.04 -0.13 -0.04 6.85 6.69 1hcpA30 GLU 69 H 0.03 0.46 -0.37 -0.55 8.60 8.18 1hcpA30 GLU 69 HA 0.04 0.07 0.55 -0.75 4.29 4.19 1hcpA30 GLU 69 HB2 0.03 0.08 0.06 -0.04 2.09 2.22 1hcpA30 GLU 69 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 1hcpA30 GLU 69 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1hcpA30 GLU 69 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 1hcpA30 VAL 70 H -0.07 0.33 -0.30 -0.55 8.24 7.65 1hcpA30 VAL 70 HA -0.04 0.01 0.34 -0.75 4.13 3.69 1hcpA30 VAL 70 HB -0.23 0.23 0.14 -0.04 2.12 2.22 1hcpA30 VAL 70 HG13 -0.11 -0.03 -0.19 -0.04 0.97 0.60 1hcpA30 VAL 70 HG23 -0.11 -0.02 -0.12 -0.04 0.95 0.66 1hcpA30 GLY 71 H -0.03 0.10 -1.05 -0.55 8.43 6.90 1hcpA30 GLY 71 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1hcpA30 GLY 71 HA3 -0.01 0.07 0.53 -0.51 4.01 4.09 1hcpA30 MET 72 H -0.05 0.11 0.02 -0.55 8.47 8.00 1hcpA30 MET 72 HA -0.02 0.40 0.56 -0.75 4.52 4.71 1hcpA30 MET 72 HB2 -0.41 0.01 -0.03 -0.04 2.15 1.68 1hcpA30 MET 72 HB3 -0.29 -0.23 0.08 -0.04 2.03 1.55 1hcpA30 MET 72 HG2 -0.27 -0.01 -0.10 -0.04 2.63 2.22 1hcpA30 MET 72 HG3 -0.29 0.03 -0.11 -0.04 2.56 2.14 1hcpA30 MET 72 HE3 -0.85 -0.03 -0.06 -0.04 2.10 1.12 1hcpA30 MET 73 H 0.40 0.14 -0.04 -0.55 8.47 8.43 1hcpA30 MET 73 HA 0.30 -0.04 0.41 -0.75 4.52 4.43 1hcpA30 MET 73 HB2 0.11 -0.12 0.01 -0.04 2.15 2.12 1hcpA30 MET 73 HB3 0.10 0.28 0.17 -0.04 2.03 2.54 1hcpA30 MET 73 HG2 0.09 -0.02 -0.51 -0.04 2.63 2.14 1hcpA30 MET 73 HG3 0.07 -0.06 -0.06 -0.04 2.56 2.48 1hcpA30 MET 73 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.02 1hcpA30 LYS 74 H 0.28 0.15 0.09 -0.55 8.42 8.39 1hcpA30 LYS 74 HA 0.35 0.06 0.34 -0.75 4.32 4.32 1hcpA30 LYS 74 HB2 0.05 0.04 -0.06 -0.04 1.87 1.86 1hcpA30 LYS 74 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 1hcpA30 LYS 74 HG2 0.08 -0.00 0.09 -0.04 1.46 1.59 1hcpA30 LYS 74 HG3 0.08 -0.17 -0.05 -0.04 1.46 1.28 1hcpA30 LYS 74 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1hcpA30 LYS 74 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 1hcpA30 LYS 74 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1hcpA30 LYS 74 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 1hcpA30 GLY 75 H 0.11 -0.08 -0.76 -0.55 8.43 7.16 1hcpA30 GLY 75 HA2 0.01 -0.02 0.14 -0.51 4.01 3.62 1hcpA30 GLY 75 HA3 -0.04 0.17 0.24 -0.51 4.01 3.87