============================================================================= 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 -5.136 -13.329 -12.486 -99.200 -91.000 TYR 13 0.840 -4.299 -16.261 -8.296 -99.200 -91.000 TYR 17 0.840 -14.674 -4.938 -10.776 -99.200 -91.000 HIS 18 0.900 -12.988 -6.120 -3.741 -99.200 -91.000 TYR 19 0.840 -11.575 0.236 -3.366 -99.200 -91.000 TRP 22 1.040 -11.817 -8.192 -11.977 -99.200 -91.000 TRP6 22 1.020 -13.602 -9.269 -10.964 -99.200 -91.000 PHE 30 1.000 -1.224 2.124 0.870 -99.200 -91.000 PHE 31 1.000 -7.399 3.684 -3.966 -99.200 -91.000 HIS 38 0.900 -0.672 18.634 -2.406 -99.200 -91.000 TYR 41 0.840 -0.073 8.662 0.671 -99.200 -91.000 TYR 68 0.840 -4.661 7.634 -6.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA28 MET 1 HA -0.15 -0.00 0.08 -0.75 4.52 3.69 1hcpA28 MET 1 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 1hcpA28 MET 1 HB3 -0.02 -0.03 0.04 -0.04 2.03 1.99 1hcpA28 MET 1 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1hcpA28 MET 1 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.46 1hcpA28 MET 1 HE3 -0.01 -0.01 -0.05 -0.04 2.10 2.00 1hcpA28 LYS 2 H -0.07 0.18 0.06 -0.55 8.42 8.03 1hcpA28 LYS 2 HA -0.05 0.08 0.52 -0.75 4.32 4.12 1hcpA28 LYS 2 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 1hcpA28 LYS 2 HB3 -0.05 -0.16 0.20 -0.04 1.79 1.74 1hcpA28 LYS 2 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1hcpA28 LYS 2 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.24 1hcpA28 LYS 2 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 1hcpA28 LYS 2 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1hcpA28 LYS 2 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1hcpA28 LYS 2 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1hcpA28 GLU 3 H -0.08 0.03 0.06 -0.55 8.60 8.06 1hcpA28 GLU 3 HA -0.06 0.04 0.47 -0.75 4.29 3.99 1hcpA28 GLU 3 HB2 -0.11 -0.01 -0.01 -0.04 2.09 1.92 1hcpA28 GLU 3 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 1hcpA28 GLU 3 HG2 -0.03 0.02 0.01 -0.04 2.34 2.29 1hcpA28 GLU 3 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 1hcpA28 THR 4 H -0.06 0.07 0.14 -0.55 8.28 7.88 1hcpA28 THR 4 HA -0.33 0.09 0.53 -0.75 4.39 3.93 1hcpA28 THR 4 HB 0.12 -0.06 0.13 -0.04 4.32 4.48 1hcpA28 THR 4 HG23 0.02 0.06 -0.03 -0.04 1.22 1.23 1hcpA28 ARG 5 H -0.74 0.12 0.14 -0.55 8.46 7.42 1hcpA28 ARG 5 HA -0.87 0.18 0.70 -0.75 4.34 3.59 1hcpA28 ARG 5 HB2 -1.07 -0.04 -0.03 -0.04 1.90 0.73 1hcpA28 ARG 5 HB3 -0.61 -0.00 0.11 -0.04 1.80 1.26 1hcpA28 ARG 5 HG2 -1.23 0.05 0.02 -0.04 1.67 0.47 1hcpA28 ARG 5 HG3 -2.12 -0.03 -0.03 -0.04 1.67 -0.55 1hcpA28 ARG 5 HD2 -0.36 -0.01 -0.12 -0.04 3.22 2.69 1hcpA28 ARG 5 HD3 -0.49 -0.01 -0.79 -0.04 3.22 1.88 1hcpA28 TYR 6 H -0.16 0.25 0.09 -0.55 8.29 7.92 1hcpA28 TYR 6 HA -0.01 -0.17 0.37 -0.75 4.56 3.99 1hcpA28 TYR 6 HB2 -0.10 0.20 -0.19 -0.04 3.06 2.93 1hcpA28 TYR 6 HB3 -0.22 -0.31 -0.16 -0.04 2.98 2.25 1hcpA28 TYR 6 HD2 -0.42 -0.07 -0.10 -0.04 7.15 6.51 1hcpA28 TYR 6 HE2 -0.13 -0.05 -0.06 -0.04 6.85 6.57 1hcpA28 CYS 7 H 0.13 0.13 -0.00 -0.55 8.50 8.21 1hcpA28 CYS 7 HA 0.11 0.11 0.55 -0.75 4.58 4.59 1hcpA28 CYS 7 HB2 0.06 -0.02 0.14 -0.04 2.97 3.12 1hcpA28 CYS 7 HB3 0.03 0.14 -0.36 -0.04 2.97 2.74 1hcpA28 ALA 8 H 0.04 -0.01 0.12 -0.55 8.40 8.00 1hcpA28 ALA 8 HA 0.07 0.13 0.32 -0.75 4.34 4.10 1hcpA28 ALA 8 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1hcpA28 VAL 9 H -0.01 -0.30 -0.49 -0.55 8.24 6.89 1hcpA28 VAL 9 HA -0.00 0.20 0.51 -0.75 4.13 4.08 1hcpA28 VAL 9 HB -0.04 -0.07 -0.14 -0.04 2.12 1.83 1hcpA28 VAL 9 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 1hcpA28 VAL 9 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 1hcpA28 CYS 10 H -0.04 -0.09 -0.03 -0.55 8.50 7.79 1hcpA28 CYS 10 HA -0.04 0.13 0.29 -0.75 4.58 4.21 1hcpA28 CYS 10 HB2 -0.09 0.01 0.01 -0.04 2.97 2.86 1hcpA28 CYS 10 HB3 -0.08 -0.05 0.10 -0.04 2.97 2.91 1hcpA28 ASN 11 H -0.01 -0.13 -0.03 -0.55 8.53 7.81 1hcpA28 ASN 11 HA -0.01 0.20 0.55 -0.75 4.76 4.75 1hcpA28 ASN 11 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 1hcpA28 ASN 11 HB3 0.04 -0.15 0.20 -0.04 2.79 2.84 1hcpA28 ASN 11 HD21 0.06 -0.11 0.00 -0.04 7.03 6.94 1hcpA28 ASN 11 HD22 0.08 0.09 -0.05 -0.04 7.74 7.82 1hcpA28 ASP 12 H 0.06 0.08 0.02 -0.55 8.40 8.02 1hcpA28 ASP 12 HA 0.00 0.22 0.36 -0.75 4.63 4.46 1hcpA28 ASP 12 HB2 -0.06 0.26 -0.34 -0.04 2.71 2.52 1hcpA28 ASP 12 HB3 0.05 0.00 0.00 -0.04 2.70 2.72 1hcpA28 TYR 13 H -0.24 0.20 0.09 -0.55 8.29 7.79 1hcpA28 TYR 13 HA 0.21 0.23 0.43 -0.75 4.56 4.67 1hcpA28 TYR 13 HB2 0.09 -0.07 0.13 -0.04 3.06 3.17 1hcpA28 TYR 13 HB3 0.09 0.11 0.03 -0.04 2.98 3.17 1hcpA28 TYR 13 HD2 0.11 0.01 0.04 -0.04 7.15 7.28 1hcpA28 TYR 13 HE2 0.10 0.02 0.01 -0.04 6.85 6.93 1hcpA28 ALA 14 H 0.17 0.09 0.03 -0.55 8.40 8.14 1hcpA28 ALA 14 HA 0.20 -0.13 0.41 -0.75 4.34 4.07 1hcpA28 ALA 14 HB3 0.28 0.02 -0.52 -0.04 1.41 1.14 1hcpA28 SER 15 H 0.23 -0.03 0.24 -0.55 8.46 8.35 1hcpA28 SER 15 HA 0.17 0.10 0.36 -0.75 4.49 4.37 1hcpA28 SER 15 HB2 0.13 0.06 0.05 -0.04 3.95 4.15 1hcpA28 SER 15 HB3 0.10 -0.08 0.18 -0.04 3.93 4.09 1hcpA28 GLY 16 H 0.43 0.11 -0.45 -0.55 8.43 7.97 1hcpA28 GLY 16 HA2 0.58 0.08 0.16 -0.51 4.01 4.32 1hcpA28 GLY 16 HA3 0.38 0.14 0.54 -0.51 4.01 4.55 1hcpA28 TYR 17 H 0.02 0.21 0.10 -0.55 8.29 8.06 1hcpA28 TYR 17 HA -0.77 0.13 0.73 -0.75 4.56 3.89 1hcpA28 TYR 17 HB2 -0.70 0.04 0.07 -0.04 3.06 2.43 1hcpA28 TYR 17 HB3 -0.40 0.05 -0.02 -0.04 2.98 2.58 1hcpA28 TYR 17 HD2 -1.36 0.03 -0.25 -0.04 7.15 5.52 1hcpA28 TYR 17 HE2 -0.96 0.01 -0.14 -0.04 6.85 5.72 1hcpA28 HIS 18 H -0.60 -0.03 0.30 -0.55 8.41 7.53 1hcpA28 HIS 18 HA -0.12 0.17 0.52 -0.75 4.63 4.45 1hcpA28 HIS 18 HB2 0.20 -0.00 -0.02 -0.04 3.26 3.40 1hcpA28 HIS 18 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 1hcpA28 HIS 18 HD2 0.07 0.18 -0.35 -0.04 6.97 6.83 1hcpA28 HIS 18 HE1 0.13 0.11 -0.03 -0.04 7.75 7.92 1hcpA28 TYR 19 H -0.41 -0.25 0.31 -0.55 8.29 7.39 1hcpA28 TYR 19 HA -0.07 0.35 0.61 -0.75 4.56 4.69 1hcpA28 TYR 19 HB2 -0.17 -0.08 -0.02 -0.04 3.06 2.76 1hcpA28 TYR 19 HB3 -0.14 -0.06 0.14 -0.04 2.98 2.89 1hcpA28 TYR 19 HD2 0.18 -0.19 -0.34 -0.04 7.15 6.76 1hcpA28 TYR 19 HE2 0.21 -0.07 -0.04 -0.04 6.85 6.92 1hcpA28 GLY 20 H -0.57 0.01 0.13 -0.55 8.43 7.46 1hcpA28 GLY 20 HA2 -0.33 0.04 0.31 -0.51 4.01 3.52 1hcpA28 GLY 20 HA3 -0.20 0.23 0.59 -0.51 4.01 4.12 1hcpA28 VAL 21 H -0.93 -0.19 -0.21 -0.55 8.24 6.36 1hcpA28 VAL 21 HA -0.37 0.20 0.57 -0.75 4.13 3.78 1hcpA28 VAL 21 HB -0.09 -0.02 -0.19 -0.04 2.12 1.77 1hcpA28 VAL 21 HG13 -0.07 0.08 -0.23 -0.04 0.97 0.71 1hcpA28 VAL 21 HG23 -0.18 0.03 -0.26 -0.04 0.95 0.50 1hcpA28 TRP 22 H 0.08 0.26 0.01 -0.55 7.97 7.78 1hcpA28 TRP 22 HA 0.05 0.22 0.42 -0.75 4.62 4.56 1hcpA28 TRP 22 HB2 0.02 0.15 0.14 -0.04 3.23 3.51 1hcpA28 TRP 22 HB3 0.02 -0.01 -0.10 -0.04 3.23 3.10 1hcpA28 TRP 22 HD1 0.08 0.05 0.04 -0.04 7.22 7.35 1hcpA28 TRP 22 HE1 -0.06 0.06 -0.04 -0.04 10.20 10.12 1hcpA28 TRP 22 HE3 0.07 0.03 -0.27 -0.04 7.59 7.38 1hcpA28 TRP 22 HZ2 -0.31 0.05 -0.05 -0.04 7.44 7.09 1hcpA28 TRP 22 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 1hcpA28 TRP 22 HH2 -0.15 0.04 -0.03 -0.04 7.19 7.01 1hcpA28 SER 23 H -0.05 0.49 0.30 -0.55 8.46 8.65 1hcpA28 SER 23 HA 0.06 -0.09 0.72 -0.75 4.49 4.42 1hcpA28 SER 23 HB2 0.02 0.03 -0.11 -0.04 3.95 3.85 1hcpA28 SER 23 HB3 -0.10 -0.01 0.02 -0.04 3.93 3.80 1hcpA28 CYS 24 H 0.05 0.04 0.20 -0.55 8.50 8.25 1hcpA28 CYS 24 HA 0.15 0.06 0.74 -0.75 4.58 4.77 1hcpA28 CYS 24 HB2 0.07 0.10 0.13 -0.04 2.97 3.23 1hcpA28 CYS 24 HB3 0.07 0.06 0.15 -0.04 2.97 3.22 1hcpA28 GLU 25 H 0.08 0.19 0.23 -0.55 8.60 8.56 1hcpA28 GLU 25 HA -0.01 0.13 0.35 -0.75 4.29 4.00 1hcpA28 GLU 25 HB2 0.02 0.07 0.19 -0.04 2.09 2.32 1hcpA28 GLU 25 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 1hcpA28 GLU 25 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 1hcpA28 GLU 25 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1hcpA28 GLY 26 H 0.04 0.09 -0.16 -0.55 8.43 7.86 1hcpA28 GLY 26 HA2 0.05 0.09 0.36 -0.51 4.01 4.00 1hcpA28 GLY 26 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1hcpA28 CYS 27 H 0.01 0.02 -0.24 -0.55 8.50 7.74 1hcpA28 CYS 27 HA 0.02 0.04 0.37 -0.75 4.58 4.25 1hcpA28 CYS 27 HB2 -0.04 0.01 0.20 -0.04 2.97 3.10 1hcpA28 CYS 27 HB3 -0.14 0.08 -0.05 -0.04 2.97 2.81 1hcpA28 LYS 28 H -0.02 0.48 -0.18 -0.55 8.42 8.15 1hcpA28 LYS 28 HA -0.40 0.01 0.33 -0.75 4.32 3.51 1hcpA28 LYS 28 HB2 0.12 -0.03 -0.02 -0.04 1.87 1.90 1hcpA28 LYS 28 HB3 0.03 0.06 0.14 -0.04 1.79 1.98 1hcpA28 LYS 28 HG2 0.08 0.01 -0.17 -0.04 1.46 1.34 1hcpA28 LYS 28 HG3 0.28 0.00 -0.17 -0.04 1.46 1.53 1hcpA28 LYS 28 HD2 0.15 0.00 -0.06 -0.04 1.69 1.74 1hcpA28 LYS 28 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 1hcpA28 LYS 28 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.95 1hcpA28 LYS 28 HE3 0.15 0.05 -0.02 -0.04 2.99 3.13 1hcpA28 ALA 29 H 0.05 0.63 -0.09 -0.55 8.40 8.44 1hcpA28 ALA 29 HA 0.06 0.03 0.41 -0.75 4.34 4.09 1hcpA28 ALA 29 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1hcpA28 PHE 30 H 0.19 0.73 0.02 -0.55 8.34 8.73 1hcpA28 PHE 30 HA 0.02 0.03 0.44 -0.75 4.62 4.35 1hcpA28 PHE 30 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 1hcpA28 PHE 30 HB3 0.02 0.02 0.14 -0.04 3.06 3.20 1hcpA28 PHE 30 HD2 0.04 0.03 -0.23 -0.04 7.28 7.08 1hcpA28 PHE 30 HE2 0.05 -0.01 0.03 -0.04 7.38 7.41 1hcpA28 PHE 30 HZ 0.14 0.10 0.14 -0.04 7.32 7.66 1hcpA28 PHE 31 H 0.28 0.87 -0.11 -0.55 8.34 8.83 1hcpA28 PHE 31 HA 0.04 0.02 0.41 -0.75 4.62 4.34 1hcpA28 PHE 31 HB2 -0.10 -0.05 0.03 -0.04 3.15 2.99 1hcpA28 PHE 31 HB3 -0.29 0.07 0.09 -0.04 3.06 2.89 1hcpA28 PHE 31 HD2 -0.32 0.02 -0.09 -0.04 7.28 6.84 1hcpA28 PHE 31 HE2 -0.32 -0.03 -0.19 -0.04 7.38 6.81 1hcpA28 PHE 31 HZ 0.32 0.02 -0.15 -0.04 7.32 7.47 1hcpA28 LYS 32 H 0.06 0.73 -0.08 -0.55 8.42 8.57 1hcpA28 LYS 32 HA -0.08 -0.00 0.49 -0.75 4.32 3.98 1hcpA28 LYS 32 HB2 0.13 0.21 0.19 -0.04 1.87 2.36 1hcpA28 LYS 32 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1hcpA28 LYS 32 HG2 0.05 -0.03 0.11 -0.04 1.46 1.54 1hcpA28 LYS 32 HG3 0.22 0.00 0.10 -0.04 1.46 1.74 1hcpA28 LYS 32 HD2 0.18 -0.01 0.01 -0.04 1.69 1.82 1hcpA28 LYS 32 HD3 0.07 -0.02 0.01 -0.04 1.68 1.69 1hcpA28 LYS 32 HE2 0.03 -0.02 0.04 -0.04 2.99 2.99 1hcpA28 LYS 32 HE3 0.05 0.07 0.05 -0.04 2.99 3.12 1hcpA28 ARG 33 H -0.11 0.37 -0.38 -0.55 8.46 7.79 1hcpA28 ARG 33 HA -0.08 0.09 0.64 -0.75 4.34 4.23 1hcpA28 ARG 33 HB2 -0.08 0.01 0.11 -0.04 1.90 1.89 1hcpA28 ARG 33 HB3 -0.22 0.09 0.08 -0.04 1.80 1.71 1hcpA28 ARG 33 HG2 -0.13 -0.01 0.07 -0.04 1.67 1.56 1hcpA28 ARG 33 HG3 -0.07 -0.02 0.15 -0.04 1.67 1.69 1hcpA28 ARG 33 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.13 1hcpA28 ARG 33 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 1hcpA28 SER 34 H -0.24 0.21 -0.47 -0.55 8.46 7.41 1hcpA28 SER 34 HA -0.02 0.13 0.85 -0.75 4.49 4.70 1hcpA28 SER 34 HB2 -0.25 0.07 0.10 -0.04 3.95 3.83 1hcpA28 SER 34 HB3 -0.04 -0.05 0.15 -0.04 3.93 3.95 1hcpA28 ILE 35 H -0.32 0.28 -0.02 -0.55 8.25 7.64 1hcpA28 ILE 35 HA -0.41 -0.01 0.34 -0.75 4.18 3.34 1hcpA28 ILE 35 HB -0.13 -0.02 -0.06 -0.04 1.89 1.64 1hcpA28 ILE 35 HG12 -0.34 0.15 0.24 -0.04 1.49 1.50 1hcpA28 ILE 35 HG13 -0.17 -0.06 0.10 -0.04 1.21 1.04 1hcpA28 ILE 35 HG23 -0.05 -0.05 0.09 -0.04 0.93 0.88 1hcpA28 ILE 35 HD13 -1.22 -0.09 -0.12 -0.04 0.88 -0.59 1hcpA28 GLN 36 H -0.09 -0.09 -1.25 -0.55 8.47 6.49 1hcpA28 GLN 36 HA -0.02 -0.03 0.45 -0.75 4.36 4.01 1hcpA28 GLN 36 HB2 -0.02 0.06 -0.09 -0.04 2.15 2.05 1hcpA28 GLN 36 HB3 0.00 -0.06 -0.17 -0.04 2.02 1.75 1hcpA28 GLN 36 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.24 1hcpA28 GLN 36 HG3 -0.03 0.01 -0.13 -0.04 2.39 2.20 1hcpA28 GLN 36 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1hcpA28 GLN 36 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 1hcpA28 GLY 37 H -0.01 0.02 0.10 -0.55 8.43 7.99 1hcpA28 GLY 37 HA2 0.03 0.21 0.72 -0.51 4.01 4.46 1hcpA28 GLY 37 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 1hcpA28 HIS 38 H 0.08 0.07 0.09 -0.55 8.41 8.12 1hcpA28 HIS 38 HA 0.01 0.09 0.46 -0.75 4.63 4.44 1hcpA28 HIS 38 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 1hcpA28 HIS 38 HB3 -0.00 -0.00 0.24 -0.04 3.20 3.39 1hcpA28 HIS 38 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1hcpA28 HIS 38 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 1hcpA28 ASN 39 H -0.04 0.68 0.26 -0.55 8.53 8.89 1hcpA28 ASN 39 HA 0.00 0.11 0.67 -0.75 4.76 4.78 1hcpA28 ASN 39 HB2 0.07 -0.05 -0.39 -0.04 2.88 2.46 1hcpA28 ASN 39 HB3 0.16 0.13 -0.26 -0.04 2.79 2.78 1hcpA28 ASN 39 HD21 0.07 0.00 0.04 -0.04 7.03 7.09 1hcpA28 ASN 39 HD22 0.07 0.00 -0.01 -0.04 7.74 7.76 1hcpA28 ASP 40 H 0.07 0.13 0.09 -0.55 8.40 8.15 1hcpA28 ASP 40 HA 0.04 -0.02 0.46 -0.75 4.63 4.35 1hcpA28 ASP 40 HB2 -0.04 0.01 0.19 -0.04 2.71 2.83 1hcpA28 ASP 40 HB3 -0.03 0.04 0.04 -0.04 2.70 2.71 1hcpA28 TYR 41 H 0.12 0.08 0.22 -0.55 8.29 8.16 1hcpA28 TYR 41 HA 0.03 0.10 0.67 -0.75 4.56 4.60 1hcpA28 TYR 41 HB2 0.03 0.10 0.07 -0.04 3.06 3.23 1hcpA28 TYR 41 HB3 0.06 -0.13 0.00 -0.04 2.98 2.87 1hcpA28 TYR 41 HD2 0.06 -0.14 -0.64 -0.04 7.15 6.40 1hcpA28 TYR 41 HE2 0.00 -0.07 -0.04 -0.04 6.85 6.69 1hcpA28 MET 42 H 0.18 0.18 0.18 -0.55 8.47 8.47 1hcpA28 MET 42 HA 0.09 -0.07 0.34 -0.75 4.52 4.13 1hcpA28 MET 42 HB2 0.05 -0.00 0.08 -0.04 2.15 2.23 1hcpA28 MET 42 HB3 0.07 0.05 0.16 -0.04 2.03 2.26 1hcpA28 MET 42 HG2 0.04 -0.10 -0.09 -0.04 2.63 2.44 1hcpA28 MET 42 HG3 0.03 0.05 -0.30 -0.04 2.56 2.31 1hcpA28 MET 42 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1hcpA28 CYS 43 H 0.05 0.04 0.05 -0.55 8.50 8.09 1hcpA28 CYS 43 HA 0.02 0.25 0.75 -0.75 4.58 4.84 1hcpA28 CYS 43 HB2 0.02 -0.04 0.16 -0.04 2.97 3.06 1hcpA28 CYS 43 HB3 0.02 0.14 -0.00 -0.04 2.97 3.08 1hcpA28 PRO 44 HA 0.02 0.05 0.48 -0.51 4.44 4.48 1hcpA28 PRO 44 HB2 0.01 0.07 0.10 -0.04 2.28 2.43 1hcpA28 PRO 44 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1hcpA28 PRO 44 HG2 0.02 0.07 0.07 -0.04 2.03 2.16 1hcpA28 PRO 44 HG3 0.02 0.03 0.03 -0.04 2.03 2.08 1hcpA28 PRO 44 HD2 0.02 0.23 -0.13 -0.04 3.68 3.76 1hcpA28 PRO 44 HD3 0.03 -0.10 -0.07 -0.04 3.65 3.47 1hcpA28 ALA 45 H 0.01 0.20 0.06 -0.55 8.40 8.12 1hcpA28 ALA 45 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1hcpA28 ALA 45 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 1hcpA28 THR 46 H 0.00 0.06 0.15 -0.55 8.28 7.94 1hcpA28 THR 46 HA 0.00 0.11 0.51 -0.75 4.39 4.26 1hcpA28 THR 46 HB 0.00 0.15 -0.43 -0.04 4.32 4.00 1hcpA28 THR 46 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1hcpA28 ASN 47 H 0.00 0.03 0.11 -0.55 8.53 8.13 1hcpA28 ASN 47 HA 0.00 0.13 0.51 -0.75 4.76 4.65 1hcpA28 ASN 47 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1hcpA28 ASN 47 HB3 -0.00 0.09 0.26 -0.04 2.79 3.11 1hcpA28 ASN 47 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 1hcpA28 ASN 47 HD22 -0.00 0.04 0.06 -0.04 7.74 7.80 1hcpA28 GLN 48 H 0.00 0.18 -1.23 -0.55 8.47 6.88 1hcpA28 GLN 48 HA -0.00 -0.04 0.33 -0.75 4.36 3.89 1hcpA28 GLN 48 HB2 -0.00 -0.02 -0.18 -0.04 2.15 1.91 1hcpA28 GLN 48 HB3 -0.00 0.19 0.19 -0.04 2.02 2.36 1hcpA28 GLN 48 HG2 -0.00 -0.00 -0.22 -0.04 2.40 2.13 1hcpA28 GLN 48 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 1hcpA28 GLN 48 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1hcpA28 GLN 48 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.55 1hcpA28 CYS 49 H -0.00 0.13 0.07 -0.55 8.50 8.14 1hcpA28 CYS 49 HA -0.00 0.19 0.83 -0.75 4.58 4.85 1hcpA28 CYS 49 HB2 0.00 -0.01 0.07 -0.04 2.97 3.00 1hcpA28 CYS 49 HB3 0.00 -0.00 -0.08 -0.04 2.97 2.85 1hcpA28 THR 50 H -0.01 0.24 0.09 -0.55 8.28 8.05 1hcpA28 THR 50 HA -0.01 0.09 0.38 -0.75 4.39 4.10 1hcpA28 THR 50 HB -0.01 -0.02 -0.34 -0.04 4.32 3.90 1hcpA28 THR 50 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.95 1hcpA28 ILE 51 H -0.02 0.28 0.03 -0.55 8.25 7.98 1hcpA28 ILE 51 HA -0.05 -0.02 0.64 -0.75 4.18 4.00 1hcpA28 ILE 51 HB -0.03 0.02 -0.06 -0.04 1.89 1.77 1hcpA28 ILE 51 HG12 -0.04 -0.05 -0.66 -0.04 1.49 0.71 1hcpA28 ILE 51 HG13 -0.06 0.08 -0.48 -0.04 1.21 0.72 1hcpA28 ILE 51 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.65 1hcpA28 ILE 51 HD13 -0.10 0.02 -0.01 -0.04 0.88 0.75 1hcpA28 ASP 52 H -0.04 0.01 -0.07 -0.55 8.40 7.76 1hcpA28 ASP 52 HA -0.03 0.37 0.67 -0.75 4.63 4.88 1hcpA28 ASP 52 HB2 -0.02 -0.06 -0.03 -0.04 2.71 2.55 1hcpA28 ASP 52 HB3 -0.02 0.04 0.20 -0.04 2.70 2.88 1hcpA28 LYS 53 H -0.02 0.16 0.08 -0.55 8.42 8.09 1hcpA28 LYS 53 HA -0.01 0.06 0.77 -0.75 4.32 4.39 1hcpA28 LYS 53 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 1hcpA28 LYS 53 HB3 -0.00 0.07 0.06 -0.04 1.79 1.88 1hcpA28 LYS 53 HG2 -0.02 0.05 0.14 -0.04 1.46 1.60 1hcpA28 LYS 53 HG3 -0.01 -0.04 0.22 -0.04 1.46 1.59 1hcpA28 LYS 53 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1hcpA28 LYS 53 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1hcpA28 LYS 53 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 1hcpA28 LYS 53 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1hcpA28 ASN 54 H -0.02 0.16 -0.16 -0.55 8.53 7.97 1hcpA28 ASN 54 HA -0.01 0.25 0.78 -0.75 4.76 5.03 1hcpA28 ASN 54 HB2 -0.03 -0.11 -0.01 -0.04 2.88 2.69 1hcpA28 ASN 54 HB3 -0.01 0.01 0.05 -0.04 2.79 2.79 1hcpA28 ASN 54 HD21 -0.03 -0.14 -0.33 -0.04 7.03 6.50 1hcpA28 ASN 54 HD22 -0.02 0.08 -0.25 -0.04 7.74 7.52 1hcpA28 ARG 55 H -0.02 0.03 -0.03 -0.55 8.46 7.88 1hcpA28 ARG 55 HA -0.00 0.23 0.74 -0.75 4.34 4.55 1hcpA28 ARG 55 HB2 -0.00 -0.09 0.08 -0.04 1.90 1.85 1hcpA28 ARG 55 HB3 0.01 0.06 0.10 -0.04 1.80 1.92 1hcpA28 ARG 55 HG2 0.00 0.25 -0.33 -0.04 1.67 1.56 1hcpA28 ARG 55 HG3 0.00 0.03 -0.08 -0.04 1.67 1.58 1hcpA28 ARG 55 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1hcpA28 ARG 55 HD3 0.01 -0.02 0.06 -0.04 3.22 3.24 1hcpA28 ARG 56 H -0.01 -0.04 0.21 -0.55 8.46 8.07 1hcpA28 ARG 56 HA -0.09 0.07 0.38 -0.75 4.34 3.95 1hcpA28 ARG 56 HB2 0.12 0.04 0.16 -0.04 1.90 2.18 1hcpA28 ARG 56 HB3 0.03 0.18 -0.05 -0.04 1.80 1.92 1hcpA28 ARG 56 HG2 0.05 0.05 -0.16 -0.04 1.67 1.57 1hcpA28 ARG 56 HG3 0.03 -0.12 -0.17 -0.04 1.67 1.37 1hcpA28 ARG 56 HD2 0.05 0.04 -0.11 -0.04 3.22 3.16 1hcpA28 ARG 56 HD3 0.07 -0.00 -0.33 -0.04 3.22 2.92 1hcpA28 LYS 57 H -0.01 -0.15 0.19 -0.55 8.42 7.90 1hcpA28 LYS 57 HA 0.02 0.26 0.80 -0.75 4.32 4.65 1hcpA28 LYS 57 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1hcpA28 LYS 57 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 1hcpA28 LYS 57 HG2 0.02 0.13 -0.16 -0.04 1.46 1.41 1hcpA28 LYS 57 HG3 0.01 -0.23 -0.11 -0.04 1.46 1.09 1hcpA28 LYS 57 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1hcpA28 LYS 57 HD3 0.01 0.06 -0.00 -0.04 1.68 1.71 1hcpA28 LYS 57 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 1hcpA28 LYS 57 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1hcpA28 SER 58 H -0.03 -0.07 -0.15 -0.55 8.46 7.66 1hcpA28 SER 58 HA -0.01 0.22 0.62 -0.75 4.49 4.57 1hcpA28 SER 58 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.89 1hcpA28 SER 58 HB3 -0.02 0.13 -0.01 -0.04 3.93 3.99 1hcpA28 CYS 59 H -0.05 -0.01 -0.18 -0.55 8.50 7.71 1hcpA28 CYS 59 HA 0.00 0.17 0.46 -0.75 4.58 4.46 1hcpA28 CYS 59 HB2 -0.02 0.07 -0.20 -0.04 2.97 2.78 1hcpA28 CYS 59 HB3 -0.00 -0.28 0.12 -0.04 2.97 2.77 1hcpA28 GLN 60 H 0.03 0.30 0.02 -0.55 8.47 8.28 1hcpA28 GLN 60 HA 0.08 0.05 0.37 -0.75 4.36 4.11 1hcpA28 GLN 60 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 1hcpA28 GLN 60 HB3 0.25 0.09 0.07 -0.04 2.02 2.39 1hcpA28 GLN 60 HG2 0.23 0.07 0.09 -0.04 2.40 2.76 1hcpA28 GLN 60 HG3 0.05 -0.04 0.08 -0.04 2.39 2.45 1hcpA28 GLN 60 HE21 0.04 -0.01 0.06 -0.04 6.97 7.01 1hcpA28 GLN 60 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1hcpA28 ALA 61 H 0.09 0.12 -0.36 -0.55 8.40 7.69 1hcpA28 ALA 61 HA 0.39 0.16 0.44 -0.75 4.34 4.59 1hcpA28 ALA 61 HB3 0.13 0.07 -0.33 -0.04 1.41 1.25 1hcpA28 CYS 62 H 0.05 0.10 -0.14 -0.55 8.50 7.97 1hcpA28 CYS 62 HA 0.04 0.06 0.29 -0.75 4.58 4.22 1hcpA28 CYS 62 HB2 -0.01 0.08 -0.03 -0.04 2.97 2.96 1hcpA28 CYS 62 HB3 -0.00 0.04 -0.08 -0.04 2.97 2.88 1hcpA28 ARG 63 H -0.03 0.47 -0.58 -0.55 8.46 7.77 1hcpA28 ARG 63 HA -0.15 -0.01 0.28 -0.75 4.34 3.71 1hcpA28 ARG 63 HB2 -0.30 0.05 -0.01 -0.04 1.90 1.59 1hcpA28 ARG 63 HB3 -0.52 0.12 0.14 -0.04 1.80 1.50 1hcpA28 ARG 63 HG2 -0.72 0.02 -0.20 -0.04 1.67 0.73 1hcpA28 ARG 63 HG3 -0.36 -0.06 -0.05 -0.04 1.67 1.16 1hcpA28 ARG 63 HD2 -0.50 -0.13 -0.07 -0.04 3.22 2.48 1hcpA28 ARG 63 HD3 -2.05 0.08 -0.02 -0.04 3.22 1.19 1hcpA28 LEU 64 H 0.14 0.66 0.03 -0.55 8.37 8.65 1hcpA28 LEU 64 HA 0.14 -0.01 0.33 -0.75 4.35 4.06 1hcpA28 LEU 64 HB2 0.47 0.08 0.18 -0.04 1.64 2.32 1hcpA28 LEU 64 HB3 0.14 -0.01 0.20 -0.04 1.64 1.93 1hcpA28 LEU 64 HG -0.36 -0.09 -0.26 -0.04 1.64 0.88 1hcpA28 LEU 64 HD13 -0.22 0.03 -0.08 -0.04 0.93 0.62 1hcpA28 LEU 64 HD23 -0.68 0.03 0.06 -0.04 0.89 0.27 1hcpA28 ARG 65 H 0.07 0.71 -0.18 -0.55 8.46 8.50 1hcpA28 ARG 65 HA 0.19 0.02 0.44 -0.75 4.34 4.24 1hcpA28 ARG 65 HB2 0.06 0.08 0.08 -0.04 1.90 2.07 1hcpA28 ARG 65 HB3 0.07 -0.01 -0.05 -0.04 1.80 1.76 1hcpA28 ARG 65 HG2 0.13 0.02 0.02 -0.04 1.67 1.79 1hcpA28 ARG 65 HG3 0.09 -0.07 -0.04 -0.04 1.67 1.60 1hcpA28 ARG 65 HD2 0.18 -0.00 0.04 -0.04 3.22 3.40 1hcpA28 ARG 65 HD3 0.10 -0.01 -0.01 -0.04 3.22 3.26 1hcpA28 LYS 66 H -0.02 0.60 -0.36 -0.55 8.42 8.08 1hcpA28 LYS 66 HA -0.01 0.02 0.50 -0.75 4.32 4.06 1hcpA28 LYS 66 HB2 -0.07 0.15 0.19 -0.04 1.87 2.10 1hcpA28 LYS 66 HB3 -0.07 -0.17 -0.05 -0.04 1.79 1.45 1hcpA28 LYS 66 HG2 -0.04 -0.06 -0.09 -0.04 1.46 1.22 1hcpA28 LYS 66 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1hcpA28 LYS 66 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 1hcpA28 LYS 66 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.40 1hcpA28 LYS 66 HE2 0.00 0.03 -0.08 -0.04 2.99 2.90 1hcpA28 LYS 66 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 1hcpA28 CYS 67 H -0.11 0.47 -0.48 -0.55 8.50 7.83 1hcpA28 CYS 67 HA -0.25 -0.03 0.68 -0.75 4.58 4.21 1hcpA28 CYS 67 HB2 -0.17 0.23 0.17 -0.04 2.97 3.16 1hcpA28 CYS 67 HB3 -0.85 -0.08 -0.03 -0.04 2.97 1.97 1hcpA28 TYR 68 H -0.06 0.54 -0.02 -0.55 8.29 8.20 1hcpA28 TYR 68 HA -0.02 0.05 0.66 -0.75 4.56 4.50 1hcpA28 TYR 68 HB2 0.04 0.07 0.13 -0.04 3.06 3.26 1hcpA28 TYR 68 HB3 0.05 -0.01 0.01 -0.04 2.98 2.99 1hcpA28 TYR 68 HD2 0.18 -0.05 -0.08 -0.04 7.15 7.16 1hcpA28 TYR 68 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.78 1hcpA28 GLU 69 H 0.08 0.66 -0.02 -0.55 8.60 8.77 1hcpA28 GLU 69 HA 0.05 0.02 0.30 -0.75 4.29 3.91 1hcpA28 GLU 69 HB2 0.03 0.15 0.13 -0.04 2.09 2.36 1hcpA28 GLU 69 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1hcpA28 GLU 69 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 1hcpA28 GLU 69 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 1hcpA28 VAL 70 H -0.01 -0.03 -1.44 -0.55 8.24 6.21 1hcpA28 VAL 70 HA -0.02 0.04 0.29 -0.75 4.13 3.69 1hcpA28 VAL 70 HB -0.11 -0.08 0.09 -0.04 2.12 1.98 1hcpA28 VAL 70 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 1hcpA28 VAL 70 HG23 -0.14 -0.06 -0.04 -0.04 0.95 0.68 1hcpA28 GLY 71 H 0.00 0.10 -0.06 -0.55 8.43 7.93 1hcpA28 GLY 71 HA2 0.03 0.05 0.29 -0.51 4.01 3.88 1hcpA28 GLY 71 HA3 0.01 0.14 0.80 -0.51 4.01 4.45 1hcpA28 MET 72 H -0.03 -0.08 0.14 -0.55 8.47 7.96 1hcpA28 MET 72 HA -0.01 0.25 0.56 -0.75 4.52 4.57 1hcpA28 MET 72 HB2 0.04 -0.13 0.09 -0.04 2.15 2.11 1hcpA28 MET 72 HB3 -0.10 -0.03 0.05 -0.04 2.03 1.91 1hcpA28 MET 72 HG2 -0.31 -0.10 0.08 -0.04 2.63 2.26 1hcpA28 MET 72 HG3 -0.21 -0.04 0.19 -0.04 2.56 2.46 1hcpA28 MET 72 HE3 -0.71 -0.04 -0.07 -0.04 2.10 1.24 1hcpA28 MET 73 H 0.22 0.29 0.10 -0.55 8.47 8.53 1hcpA28 MET 73 HA 0.32 0.04 0.47 -0.75 4.52 4.60 1hcpA28 MET 73 HB2 0.08 -0.15 0.01 -0.04 2.15 2.05 1hcpA28 MET 73 HB3 0.09 0.24 0.05 -0.04 2.03 2.36 1hcpA28 MET 73 HG2 0.04 0.11 -0.39 -0.04 2.63 2.35 1hcpA28 MET 73 HG3 0.03 -0.07 0.00 -0.04 2.56 2.48 1hcpA28 MET 73 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1hcpA28 LYS 74 H 0.30 0.21 0.10 -0.55 8.42 8.47 1hcpA28 LYS 74 HA 0.36 0.05 0.37 -0.75 4.32 4.35 1hcpA28 LYS 74 HB2 0.03 0.05 -0.06 -0.04 1.87 1.84 1hcpA28 LYS 74 HB3 0.03 0.05 0.12 -0.04 1.79 1.96 1hcpA28 LYS 74 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 1hcpA28 LYS 74 HG3 0.10 -0.00 0.13 -0.04 1.46 1.65 1hcpA28 LYS 74 HD2 0.06 -0.22 -0.14 -0.04 1.69 1.35 1hcpA28 LYS 74 HD3 0.02 0.11 -0.13 -0.04 1.68 1.63 1hcpA28 LYS 74 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1hcpA28 LYS 74 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1hcpA28 GLY 75 H 0.04 -0.10 -0.84 -0.55 8.43 6.98 1hcpA28 GLY 75 HA2 -0.11 0.10 0.19 -0.51 4.01 3.68 1hcpA28 GLY 75 HA3 -0.07 0.07 0.24 -0.51 4.01 3.75