============================================================================= 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 -3.724 -12.549 -12.705 -99.200 -91.000 TYR 13 0.840 -4.629 -16.441 -9.047 -99.200 -91.000 TYR 17 0.840 -14.813 -5.281 -10.346 -99.200 -91.000 HIS 18 0.900 -13.037 -6.635 -3.111 -99.200 -91.000 TYR 19 0.840 -12.224 0.832 -3.051 -99.200 -91.000 TRP 22 1.040 -11.737 -8.453 -11.932 -99.200 -91.000 TRP6 22 1.020 -13.304 -9.791 -10.870 -99.200 -91.000 PHE 30 1.000 -1.184 2.031 0.711 -99.200 -91.000 PHE 31 1.000 -7.094 3.911 -4.128 -99.200 -91.000 HIS 38 0.900 -2.832 16.618 0.649 -99.200 -91.000 TYR 41 0.840 0.922 7.385 1.248 -99.200 -91.000 TYR 68 0.840 -4.265 7.942 -6.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA20 MET 1 HA -0.01 -0.02 0.15 -0.75 4.52 3.89 1hcpA20 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1hcpA20 MET 1 HB3 -0.00 0.00 0.00 -0.04 2.03 1.99 1hcpA20 MET 1 HG2 -0.00 0.00 0.15 -0.04 2.63 2.74 1hcpA20 MET 1 HG3 -0.01 -0.01 0.07 -0.04 2.56 2.57 1hcpA20 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1hcpA20 LYS 2 H -0.00 0.16 0.16 -0.55 8.42 8.19 1hcpA20 LYS 2 HA 0.01 0.11 0.61 -0.75 4.32 4.29 1hcpA20 LYS 2 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 1hcpA20 LYS 2 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 1hcpA20 LYS 2 HG2 0.01 0.03 0.12 -0.04 1.46 1.57 1hcpA20 LYS 2 HG3 0.00 0.04 -0.49 -0.04 1.46 0.97 1hcpA20 LYS 2 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1hcpA20 LYS 2 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1hcpA20 LYS 2 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1hcpA20 LYS 2 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1hcpA20 GLU 3 H 0.00 0.14 0.21 -0.55 8.60 8.41 1hcpA20 GLU 3 HA 0.07 0.06 0.43 -0.75 4.29 4.10 1hcpA20 GLU 3 HB2 0.04 -0.04 -0.49 -0.04 2.09 1.56 1hcpA20 GLU 3 HB3 0.07 0.10 -0.06 -0.04 1.99 2.06 1hcpA20 GLU 3 HG2 0.20 -0.15 0.17 -0.04 2.34 2.52 1hcpA20 GLU 3 HG3 0.07 0.17 0.20 -0.04 2.34 2.73 1hcpA20 THR 4 H 0.18 0.13 0.15 -0.55 8.28 8.18 1hcpA20 THR 4 HA -0.20 0.19 0.82 -0.75 4.39 4.44 1hcpA20 THR 4 HB 0.16 -0.03 0.06 -0.04 4.32 4.47 1hcpA20 THR 4 HG23 -0.26 0.03 0.06 -0.04 1.22 1.00 1hcpA20 ARG 5 H -0.55 0.10 0.15 -0.55 8.46 7.61 1hcpA20 ARG 5 HA -0.52 0.20 0.79 -0.75 4.34 4.05 1hcpA20 ARG 5 HB2 -0.79 -0.03 -0.03 -0.04 1.90 1.00 1hcpA20 ARG 5 HB3 -0.33 0.04 0.11 -0.04 1.80 1.58 1hcpA20 ARG 5 HG2 -0.39 0.05 -0.03 -0.04 1.67 1.26 1hcpA20 ARG 5 HG3 -0.65 -0.03 0.12 -0.04 1.67 1.07 1hcpA20 ARG 5 HD2 -0.55 0.03 0.01 -0.04 3.22 2.67 1hcpA20 ARG 5 HD3 -2.11 -0.04 0.01 -0.04 3.22 1.04 1hcpA20 TYR 6 H -0.06 0.24 0.12 -0.55 8.29 8.04 1hcpA20 TYR 6 HA 0.01 -0.04 0.50 -0.75 4.56 4.27 1hcpA20 TYR 6 HB2 -0.07 0.13 -0.26 -0.04 3.06 2.83 1hcpA20 TYR 6 HB3 -0.14 -0.25 -0.22 -0.04 2.98 2.32 1hcpA20 TYR 6 HD2 -0.27 -0.06 -0.17 -0.04 7.15 6.61 1hcpA20 TYR 6 HE2 -0.16 -0.00 -0.05 -0.04 6.85 6.60 1hcpA20 CYS 7 H 0.14 0.45 0.13 -0.55 8.50 8.68 1hcpA20 CYS 7 HA 0.10 0.16 0.68 -0.75 4.58 4.76 1hcpA20 CYS 7 HB2 0.05 0.04 0.19 -0.04 2.97 3.21 1hcpA20 CYS 7 HB3 0.02 0.14 -0.03 -0.04 2.97 3.05 1hcpA20 ALA 8 H 0.06 0.28 0.26 -0.55 8.40 8.46 1hcpA20 ALA 8 HA 0.06 0.13 0.28 -0.75 4.34 4.05 1hcpA20 ALA 8 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1hcpA20 VAL 9 H -0.02 -0.36 -1.20 -0.55 8.24 6.11 1hcpA20 VAL 9 HA -0.06 0.29 0.79 -0.75 4.13 4.40 1hcpA20 VAL 9 HB -0.08 -0.25 0.01 -0.04 2.12 1.76 1hcpA20 VAL 9 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 1hcpA20 VAL 9 HG23 -0.15 0.02 -0.28 -0.04 0.95 0.50 1hcpA20 CYS 10 H -0.04 -0.22 -0.01 -0.55 8.50 7.68 1hcpA20 CYS 10 HA -0.06 0.33 0.58 -0.75 4.58 4.68 1hcpA20 CYS 10 HB2 -0.08 0.25 -0.15 -0.04 2.97 2.95 1hcpA20 CYS 10 HB3 -0.10 0.03 -0.45 -0.04 2.97 2.41 1hcpA20 ASN 11 H -0.03 -0.11 0.07 -0.55 8.53 7.92 1hcpA20 ASN 11 HA -0.04 0.08 0.29 -0.75 4.76 4.34 1hcpA20 ASN 11 HB2 0.02 -0.13 0.21 -0.04 2.88 2.93 1hcpA20 ASN 11 HB3 0.01 0.13 0.08 -0.04 2.79 2.98 1hcpA20 ASN 11 HD21 0.00 0.09 0.00 -0.04 7.03 7.08 1hcpA20 ASN 11 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 1hcpA20 ASP 12 H 0.02 0.04 -0.01 -0.55 8.40 7.91 1hcpA20 ASP 12 HA -0.12 0.19 0.37 -0.75 4.63 4.32 1hcpA20 ASP 12 HB2 -0.15 0.26 -0.23 -0.04 2.71 2.55 1hcpA20 ASP 12 HB3 -0.06 0.00 0.01 -0.04 2.70 2.62 1hcpA20 TYR 13 H -0.27 0.19 0.09 -0.55 8.29 7.76 1hcpA20 TYR 13 HA 0.15 0.15 0.45 -0.75 4.56 4.55 1hcpA20 TYR 13 HB2 0.07 -0.04 0.12 -0.04 3.06 3.17 1hcpA20 TYR 13 HB3 0.04 0.11 0.03 -0.04 2.98 3.12 1hcpA20 TYR 13 HD2 0.06 0.03 0.06 -0.04 7.15 7.27 1hcpA20 TYR 13 HE2 0.10 0.01 0.01 -0.04 6.85 6.93 1hcpA20 ALA 14 H 0.21 0.10 0.14 -0.55 8.40 8.30 1hcpA20 ALA 14 HA 0.17 -0.15 0.26 -0.75 4.34 3.87 1hcpA20 ALA 14 HB3 0.27 0.13 -0.43 -0.04 1.41 1.34 1hcpA20 SER 15 H 0.19 -0.06 0.19 -0.55 8.46 8.24 1hcpA20 SER 15 HA 0.15 0.10 0.35 -0.75 4.49 4.34 1hcpA20 SER 15 HB2 0.27 0.01 0.09 -0.04 3.95 4.28 1hcpA20 SER 15 HB3 0.15 0.07 0.10 -0.04 3.93 4.21 1hcpA20 GLY 16 H 0.20 -0.01 -0.60 -0.55 8.43 7.47 1hcpA20 GLY 16 HA2 0.43 0.04 0.19 -0.51 4.01 4.17 1hcpA20 GLY 16 HA3 0.21 0.18 0.53 -0.51 4.01 4.42 1hcpA20 TYR 17 H -0.01 0.16 0.07 -0.55 8.29 7.97 1hcpA20 TYR 17 HA -0.67 -0.01 0.45 -0.75 4.56 3.58 1hcpA20 TYR 17 HB2 -0.72 -0.01 0.07 -0.04 3.06 2.36 1hcpA20 TYR 17 HB3 -0.34 0.11 -0.10 -0.04 2.98 2.61 1hcpA20 TYR 17 HD2 -1.46 0.02 -0.25 -0.04 7.15 5.43 1hcpA20 TYR 17 HE2 -0.79 0.01 -0.15 -0.04 6.85 5.88 1hcpA20 HIS 18 H -0.56 -0.03 0.14 -0.55 8.41 7.41 1hcpA20 HIS 18 HA 0.03 0.22 0.80 -0.75 4.63 4.92 1hcpA20 HIS 18 HB2 -0.05 -0.14 0.11 -0.04 3.26 3.14 1hcpA20 HIS 18 HB3 0.05 0.05 0.00 -0.04 3.20 3.25 1hcpA20 HIS 18 HD2 -0.12 -0.13 -0.05 -0.04 6.97 6.63 1hcpA20 HIS 18 HE1 0.07 -0.07 -0.36 -0.04 7.75 7.34 1hcpA20 TYR 19 H 0.04 -0.06 0.19 -0.55 8.29 7.91 1hcpA20 TYR 19 HA -0.02 0.27 0.66 -0.75 4.56 4.72 1hcpA20 TYR 19 HB2 -0.10 -0.17 0.26 -0.04 3.06 3.01 1hcpA20 TYR 19 HB3 -0.06 0.16 0.08 -0.04 2.98 3.12 1hcpA20 TYR 19 HD2 0.13 -0.08 -0.25 -0.04 7.15 6.91 1hcpA20 TYR 19 HE2 0.24 -0.04 -0.07 -0.04 6.85 6.94 1hcpA20 GLY 20 H -0.12 -0.07 0.20 -0.55 8.43 7.89 1hcpA20 GLY 20 HA2 -0.11 0.15 0.56 -0.51 4.01 4.10 1hcpA20 GLY 20 HA3 -0.05 0.19 0.36 -0.51 4.01 3.99 1hcpA20 VAL 21 H -0.75 -0.06 0.22 -0.55 8.24 7.10 1hcpA20 VAL 21 HA -0.27 0.20 0.58 -0.75 4.13 3.88 1hcpA20 VAL 21 HB -0.03 -0.02 -0.05 -0.04 2.12 1.98 1hcpA20 VAL 21 HG13 -0.00 0.08 -0.06 -0.04 0.97 0.94 1hcpA20 VAL 21 HG23 -0.13 -0.06 -0.09 -0.04 0.95 0.62 1hcpA20 TRP 22 H 0.08 0.26 0.08 -0.55 7.97 7.85 1hcpA20 TRP 22 HA -0.04 0.09 0.34 -0.75 4.62 4.25 1hcpA20 TRP 22 HB2 0.03 0.11 0.19 -0.04 3.23 3.51 1hcpA20 TRP 22 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.16 1hcpA20 TRP 22 HD1 0.09 0.04 0.08 -0.04 7.22 7.40 1hcpA20 TRP 22 HE1 -0.01 0.07 -0.00 -0.04 10.20 10.22 1hcpA20 TRP 22 HE3 0.07 -0.01 -0.18 -0.04 7.59 7.43 1hcpA20 TRP 22 HZ2 -0.17 0.05 -0.02 -0.04 7.44 7.26 1hcpA20 TRP 22 HZ3 0.04 -0.00 -0.03 -0.04 7.13 7.10 1hcpA20 TRP 22 HH2 -0.05 0.05 -0.01 -0.04 7.19 7.13 1hcpA20 SER 23 H -0.21 0.52 0.46 -0.55 8.46 8.69 1hcpA20 SER 23 HA 0.03 -0.09 0.91 -0.75 4.49 4.58 1hcpA20 SER 23 HB2 -0.07 0.02 -0.01 -0.04 3.95 3.85 1hcpA20 SER 23 HB3 -0.09 -0.04 0.06 -0.04 3.93 3.82 1hcpA20 CYS 24 H 0.03 0.02 0.22 -0.55 8.50 8.22 1hcpA20 CYS 24 HA 0.14 0.02 0.64 -0.75 4.58 4.63 1hcpA20 CYS 24 HB2 0.05 0.11 0.15 -0.04 2.97 3.24 1hcpA20 CYS 24 HB3 0.05 -0.01 0.19 -0.04 2.97 3.16 1hcpA20 GLU 25 H 0.08 0.16 0.23 -0.55 8.60 8.52 1hcpA20 GLU 25 HA -0.13 0.14 0.35 -0.75 4.29 3.89 1hcpA20 GLU 25 HB2 -0.06 0.06 0.17 -0.04 2.09 2.23 1hcpA20 GLU 25 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.01 1hcpA20 GLU 25 HG2 -0.07 -0.01 -0.18 -0.04 2.34 2.04 1hcpA20 GLU 25 HG3 -0.18 0.06 0.00 -0.04 2.34 2.19 1hcpA20 GLY 26 H 0.00 0.09 -0.08 -0.55 8.43 7.90 1hcpA20 GLY 26 HA2 0.01 0.12 0.33 -0.51 4.01 3.96 1hcpA20 GLY 26 HA3 0.00 0.05 0.27 -0.51 4.01 3.83 1hcpA20 CYS 27 H -0.01 0.08 -0.57 -0.55 8.50 7.45 1hcpA20 CYS 27 HA 0.04 0.09 0.51 -0.75 4.58 4.47 1hcpA20 CYS 27 HB2 -0.04 0.11 0.20 -0.04 2.97 3.20 1hcpA20 CYS 27 HB3 -0.06 0.06 0.01 -0.04 2.97 2.94 1hcpA20 LYS 28 H -0.09 0.32 0.06 -0.55 8.42 8.16 1hcpA20 LYS 28 HA -0.28 -0.02 0.30 -0.75 4.32 3.57 1hcpA20 LYS 28 HB2 -0.58 -0.07 0.08 -0.04 1.87 1.26 1hcpA20 LYS 28 HB3 -0.21 0.08 0.09 -0.04 1.79 1.71 1hcpA20 LYS 28 HG2 -0.43 0.00 -0.02 -0.04 1.46 0.97 1hcpA20 LYS 28 HG3 -0.41 0.00 -0.05 -0.04 1.46 0.97 1hcpA20 LYS 28 HD2 -0.15 -0.05 -0.10 -0.04 1.69 1.35 1hcpA20 LYS 28 HD3 -0.07 0.06 -0.53 -0.04 1.68 1.10 1hcpA20 LYS 28 HE2 0.10 0.01 -0.10 -0.04 2.99 2.96 1hcpA20 LYS 28 HE3 0.09 0.03 -0.07 -0.04 2.99 3.00 1hcpA20 ALA 29 H 0.01 0.26 -1.11 -0.55 8.40 7.00 1hcpA20 ALA 29 HA 0.03 0.08 0.56 -0.75 4.34 4.26 1hcpA20 ALA 29 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1hcpA20 PHE 30 H 0.20 0.49 0.27 -0.55 8.34 8.75 1hcpA20 PHE 30 HA 0.04 0.06 0.52 -0.75 4.62 4.49 1hcpA20 PHE 30 HB2 0.01 0.03 0.19 -0.04 3.15 3.34 1hcpA20 PHE 30 HB3 0.04 -0.04 0.30 -0.04 3.06 3.32 1hcpA20 PHE 30 HD2 0.06 0.02 -0.20 -0.04 7.28 7.13 1hcpA20 PHE 30 HE2 0.01 -0.05 -0.05 -0.04 7.38 7.25 1hcpA20 PHE 30 HZ -0.06 0.06 -0.04 -0.04 7.32 7.24 1hcpA20 PHE 31 H 0.41 0.83 -0.02 -0.55 8.34 9.00 1hcpA20 PHE 31 HA 0.15 0.03 0.30 -0.75 4.62 4.34 1hcpA20 PHE 31 HB2 0.11 -0.08 -0.12 -0.04 3.15 3.02 1hcpA20 PHE 31 HB3 0.03 0.06 -0.14 -0.04 3.06 2.96 1hcpA20 PHE 31 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 1hcpA20 PHE 31 HE2 -0.29 0.01 -0.22 -0.04 7.38 6.84 1hcpA20 PHE 31 HZ 0.28 -0.07 -0.06 -0.04 7.32 7.43 1hcpA20 LYS 32 H 0.09 0.31 -0.62 -0.55 8.42 7.64 1hcpA20 LYS 32 HA -0.10 -0.03 0.43 -0.75 4.32 3.86 1hcpA20 LYS 32 HB2 0.11 0.32 0.25 -0.04 1.87 2.50 1hcpA20 LYS 32 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1hcpA20 LYS 32 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1hcpA20 LYS 32 HG3 0.15 -0.07 0.08 -0.04 1.46 1.58 1hcpA20 LYS 32 HD2 0.16 0.03 0.03 -0.04 1.69 1.87 1hcpA20 LYS 32 HD3 0.05 -0.01 0.01 -0.04 1.68 1.70 1hcpA20 LYS 32 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1hcpA20 LYS 32 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 1hcpA20 ARG 33 H -0.10 0.30 -0.42 -0.55 8.46 7.69 1hcpA20 ARG 33 HA -0.08 0.09 0.56 -0.75 4.34 4.15 1hcpA20 ARG 33 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 1hcpA20 ARG 33 HB3 -0.22 0.10 0.10 -0.04 1.80 1.73 1hcpA20 ARG 33 HG2 -0.07 -0.01 0.07 -0.04 1.67 1.61 1hcpA20 ARG 33 HG3 -0.06 0.00 0.15 -0.04 1.67 1.72 1hcpA20 ARG 33 HD2 -0.08 -0.02 0.04 -0.04 3.22 3.12 1hcpA20 ARG 33 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.15 1hcpA20 SER 34 H -0.22 0.19 -0.40 -0.55 8.46 7.49 1hcpA20 SER 34 HA -0.17 0.21 0.83 -0.75 4.49 4.60 1hcpA20 SER 34 HB2 -0.19 -0.01 -0.12 -0.04 3.95 3.59 1hcpA20 SER 34 HB3 -0.10 -0.08 -0.07 -0.04 3.93 3.64 1hcpA20 ILE 35 H -0.28 0.16 -0.00 -0.55 8.25 7.57 1hcpA20 ILE 35 HA -0.18 -0.13 0.35 -0.75 4.18 3.47 1hcpA20 ILE 35 HB -0.13 0.06 -0.02 -0.04 1.89 1.75 1hcpA20 ILE 35 HG12 -0.35 0.14 0.24 -0.04 1.49 1.48 1hcpA20 ILE 35 HG13 -0.21 -0.03 0.08 -0.04 1.21 1.01 1hcpA20 ILE 35 HG23 -0.04 -0.04 0.08 -0.04 0.93 0.89 1hcpA20 ILE 35 HD13 -1.32 -0.11 -0.15 -0.04 0.88 -0.74 1hcpA20 GLN 36 H 0.28 -0.07 0.11 -0.55 8.47 8.25 1hcpA20 GLN 36 HA -0.19 -0.09 0.41 -0.75 4.36 3.74 1hcpA20 GLN 36 HB2 -0.02 0.27 0.09 -0.04 2.15 2.46 1hcpA20 GLN 36 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.90 1hcpA20 GLN 36 HG2 -0.03 -0.08 -0.08 -0.04 2.40 2.17 1hcpA20 GLN 36 HG3 -0.04 -0.00 -0.59 -0.04 2.39 1.71 1hcpA20 GLN 36 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 1hcpA20 GLN 36 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.59 1hcpA20 GLY 37 H -0.23 0.08 0.09 -0.55 8.43 7.83 1hcpA20 GLY 37 HA2 0.04 0.04 0.43 -0.51 4.01 4.01 1hcpA20 GLY 37 HA3 -0.11 -0.01 0.39 -0.51 4.01 3.77 1hcpA20 HIS 38 H 0.04 0.42 0.17 -0.55 8.41 8.50 1hcpA20 HIS 38 HA -0.05 0.02 0.51 -0.75 4.63 4.35 1hcpA20 HIS 38 HB2 -0.06 0.03 -0.38 -0.04 3.26 2.82 1hcpA20 HIS 38 HB3 -0.07 0.10 0.08 -0.04 3.20 3.26 1hcpA20 HIS 38 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1hcpA20 HIS 38 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.58 1hcpA20 ASN 39 H -0.06 0.22 0.13 -0.55 8.53 8.27 1hcpA20 ASN 39 HA -0.04 0.17 0.66 -0.75 4.76 4.81 1hcpA20 ASN 39 HB2 -0.69 -0.10 0.02 -0.04 2.88 2.07 1hcpA20 ASN 39 HB3 -0.91 -0.04 0.13 -0.04 2.79 1.92 1hcpA20 ASN 39 HD21 -0.36 -0.12 0.14 -0.04 7.03 6.65 1hcpA20 ASN 39 HD22 -0.25 0.13 0.17 -0.04 7.74 7.74 1hcpA20 ASP 40 H 0.08 0.24 0.13 -0.55 8.40 8.30 1hcpA20 ASP 40 HA 0.06 0.14 0.54 -0.75 4.63 4.63 1hcpA20 ASP 40 HB2 0.12 -0.01 0.08 -0.04 2.71 2.86 1hcpA20 ASP 40 HB3 0.08 0.06 0.19 -0.04 2.70 2.98 1hcpA20 TYR 41 H 0.23 -0.12 -1.06 -0.55 8.29 6.79 1hcpA20 TYR 41 HA 0.06 0.04 0.26 -0.75 4.56 4.16 1hcpA20 TYR 41 HB2 0.08 0.08 0.04 -0.04 3.06 3.22 1hcpA20 TYR 41 HB3 0.10 -0.18 0.11 -0.04 2.98 2.96 1hcpA20 TYR 41 HD2 0.10 -0.08 -0.04 -0.04 7.15 7.10 1hcpA20 TYR 41 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.76 1hcpA20 MET 42 H 0.27 -0.04 0.01 -0.55 8.47 8.17 1hcpA20 MET 42 HA 0.10 -0.11 0.34 -0.75 4.52 4.10 1hcpA20 MET 42 HB2 0.09 0.00 -0.57 -0.04 2.15 1.63 1hcpA20 MET 42 HB3 0.06 0.19 -0.03 -0.04 2.03 2.21 1hcpA20 MET 42 HG2 0.05 0.06 -0.06 -0.04 2.63 2.63 1hcpA20 MET 42 HG3 0.05 -0.05 0.02 -0.04 2.56 2.54 1hcpA20 MET 42 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 1hcpA20 CYS 43 H 0.05 0.06 0.10 -0.55 8.50 8.17 1hcpA20 CYS 43 HA 0.03 0.20 0.65 -0.75 4.58 4.71 1hcpA20 CYS 43 HB2 0.03 0.01 0.15 -0.04 2.97 3.12 1hcpA20 CYS 43 HB3 0.02 -0.30 0.10 -0.04 2.97 2.75 1hcpA20 PRO 44 HA 0.02 0.17 0.35 -0.51 4.44 4.46 1hcpA20 PRO 44 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1hcpA20 PRO 44 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1hcpA20 PRO 44 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1hcpA20 PRO 44 HG3 0.00 0.09 0.10 -0.04 2.03 2.19 1hcpA20 PRO 44 HD2 0.01 -0.03 0.23 -0.04 3.68 3.85 1hcpA20 PRO 44 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 1hcpA20 ALA 45 H 0.02 -0.37 -0.60 -0.55 8.40 6.89 1hcpA20 ALA 45 HA 0.01 0.18 0.41 -0.75 4.34 4.19 1hcpA20 ALA 45 HB3 0.01 0.03 -0.16 -0.04 1.41 1.25 1hcpA20 THR 46 H 0.01 -0.24 -0.01 -0.55 8.28 7.49 1hcpA20 THR 46 HA 0.01 -0.04 0.31 -0.75 4.39 3.92 1hcpA20 THR 46 HB 0.02 0.25 -0.43 -0.04 4.32 4.12 1hcpA20 THR 46 HG23 0.02 -0.01 0.13 -0.04 1.22 1.32 1hcpA20 ASN 47 H 0.01 0.03 -0.23 -0.55 8.53 7.79 1hcpA20 ASN 47 HA 0.01 0.23 0.68 -0.75 4.76 4.92 1hcpA20 ASN 47 HB2 0.00 -0.05 0.04 -0.04 2.88 2.83 1hcpA20 ASN 47 HB3 0.00 0.04 0.17 -0.04 2.79 2.96 1hcpA20 ASN 47 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1hcpA20 ASN 47 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 1hcpA20 GLN 48 H 0.01 0.14 -0.76 -0.55 8.47 7.31 1hcpA20 GLN 48 HA 0.00 -0.03 0.31 -0.75 4.36 3.89 1hcpA20 GLN 48 HB2 0.00 -0.00 -0.33 -0.04 2.15 1.78 1hcpA20 GLN 48 HB3 -0.00 0.09 0.39 -0.04 2.02 2.45 1hcpA20 GLN 48 HG2 -0.00 -0.05 -0.11 -0.04 2.40 2.20 1hcpA20 GLN 48 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 1hcpA20 GLN 48 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1hcpA20 GLN 48 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.57 1hcpA20 CYS 49 H -0.00 0.20 0.05 -0.55 8.50 8.21 1hcpA20 CYS 49 HA -0.01 0.11 0.57 -0.75 4.58 4.50 1hcpA20 CYS 49 HB2 -0.01 0.06 -0.06 -0.04 2.97 2.92 1hcpA20 CYS 49 HB3 -0.01 0.14 -0.08 -0.04 2.97 2.99 1hcpA20 THR 50 H -0.02 0.14 0.10 -0.55 8.28 7.95 1hcpA20 THR 50 HA -0.02 0.17 0.72 -0.75 4.39 4.51 1hcpA20 THR 50 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 1hcpA20 THR 50 HG23 -0.03 0.03 -0.00 -0.04 1.22 1.18 1hcpA20 ILE 51 H -0.03 0.22 0.15 -0.55 8.25 8.04 1hcpA20 ILE 51 HA -0.05 0.04 0.84 -0.75 4.18 4.25 1hcpA20 ILE 51 HB -0.05 0.03 0.10 -0.04 1.89 1.93 1hcpA20 ILE 51 HG12 -0.05 -0.03 -0.21 -0.04 1.49 1.16 1hcpA20 ILE 51 HG13 -0.07 0.02 -0.31 -0.04 1.21 0.80 1hcpA20 ILE 51 HG23 -0.08 0.02 -0.07 -0.04 0.93 0.76 1hcpA20 ILE 51 HD13 -0.12 -0.02 -0.06 -0.04 0.88 0.65 1hcpA20 ASP 52 H -0.06 0.05 0.01 -0.55 8.40 7.86 1hcpA20 ASP 52 HA -0.06 0.37 0.74 -0.75 4.63 4.92 1hcpA20 ASP 52 HB2 -0.05 -0.04 0.18 -0.04 2.71 2.75 1hcpA20 ASP 52 HB3 -0.05 0.04 -0.22 -0.04 2.70 2.43 1hcpA20 LYS 53 H -0.05 0.19 0.10 -0.55 8.42 8.11 1hcpA20 LYS 53 HA -0.04 -0.03 0.49 -0.75 4.32 3.98 1hcpA20 LYS 53 HB2 -0.03 0.03 0.18 -0.04 1.87 2.00 1hcpA20 LYS 53 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 1hcpA20 LYS 53 HG2 -0.03 -0.11 -0.01 -0.04 1.46 1.27 1hcpA20 LYS 53 HG3 -0.05 0.15 0.01 -0.04 1.46 1.53 1hcpA20 LYS 53 HD2 -0.04 0.03 0.04 -0.04 1.69 1.67 1hcpA20 LYS 53 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1hcpA20 LYS 53 HE2 -0.07 0.27 -0.09 -0.04 2.99 3.06 1hcpA20 LYS 53 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1hcpA20 ASN 54 H -0.04 0.10 -0.02 -0.55 8.53 8.02 1hcpA20 ASN 54 HA -0.03 0.20 0.58 -0.75 4.76 4.76 1hcpA20 ASN 54 HB2 -0.06 -0.08 -0.06 -0.04 2.88 2.64 1hcpA20 ASN 54 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 1hcpA20 ASN 54 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1hcpA20 ASN 54 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.67 1hcpA20 ARG 55 H -0.05 0.07 -0.07 -0.55 8.46 7.86 1hcpA20 ARG 55 HA -0.02 0.10 0.47 -0.75 4.34 4.13 1hcpA20 ARG 55 HB2 -0.01 0.29 -0.16 -0.04 1.90 1.97 1hcpA20 ARG 55 HB3 -0.01 -0.28 0.03 -0.04 1.80 1.50 1hcpA20 ARG 55 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 1hcpA20 ARG 55 HG3 -0.00 0.04 0.05 -0.04 1.67 1.73 1hcpA20 ARG 55 HD2 -0.00 0.05 -0.02 -0.04 3.22 3.21 1hcpA20 ARG 55 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1hcpA20 ARG 56 H -0.02 0.08 0.10 -0.55 8.46 8.07 1hcpA20 ARG 56 HA -0.06 0.04 0.37 -0.75 4.34 3.94 1hcpA20 ARG 56 HB2 0.16 0.03 0.19 -0.04 1.90 2.23 1hcpA20 ARG 56 HB3 0.07 0.19 -0.17 -0.04 1.80 1.84 1hcpA20 ARG 56 HG2 0.02 -0.09 -0.19 -0.04 1.67 1.37 1hcpA20 ARG 56 HG3 0.04 0.04 -0.11 -0.04 1.67 1.60 1hcpA20 ARG 56 HD2 0.07 0.04 -0.03 -0.04 3.22 3.26 1hcpA20 ARG 56 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.11 1hcpA20 LYS 57 H -0.03 -0.05 0.03 -0.55 8.42 7.82 1hcpA20 LYS 57 HA -0.01 0.26 0.79 -0.75 4.32 4.60 1hcpA20 LYS 57 HB2 -0.00 0.03 -0.10 -0.04 1.87 1.76 1hcpA20 LYS 57 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.90 1hcpA20 LYS 57 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 1hcpA20 LYS 57 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1hcpA20 LYS 57 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.70 1hcpA20 LYS 57 HD3 -0.00 0.04 0.03 -0.04 1.68 1.71 1hcpA20 LYS 57 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.88 1hcpA20 LYS 57 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1hcpA20 SER 58 H -0.04 0.05 -0.25 -0.55 8.46 7.67 1hcpA20 SER 58 HA -0.02 0.25 0.57 -0.75 4.49 4.53 1hcpA20 SER 58 HB2 -0.05 -0.19 -0.01 -0.04 3.95 3.66 1hcpA20 SER 58 HB3 -0.03 0.11 0.06 -0.04 3.93 4.03 1hcpA20 CYS 59 H -0.06 0.18 -0.02 -0.55 8.50 8.06 1hcpA20 CYS 59 HA -0.03 0.21 0.75 -0.75 4.58 4.76 1hcpA20 CYS 59 HB2 -0.05 0.04 0.08 -0.04 2.97 2.99 1hcpA20 CYS 59 HB3 -0.05 -0.05 0.10 -0.04 2.97 2.94 1hcpA20 GLN 60 H -0.05 0.34 -0.63 -0.55 8.47 7.58 1hcpA20 GLN 60 HA -0.21 0.06 0.27 -0.75 4.36 3.73 1hcpA20 GLN 60 HB2 -0.10 0.07 -0.00 -0.04 2.15 2.08 1hcpA20 GLN 60 HB3 -0.04 0.09 -0.07 -0.04 2.02 1.97 1hcpA20 GLN 60 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.32 1hcpA20 GLN 60 HG3 -0.04 -0.39 -0.27 -0.04 2.39 1.64 1hcpA20 GLN 60 HE21 -0.03 -0.23 -0.01 -0.04 6.97 6.66 1hcpA20 GLN 60 HE22 -0.02 0.04 0.08 -0.04 7.69 7.74 1hcpA20 ALA 61 H 0.00 0.18 -0.33 -0.55 8.40 7.71 1hcpA20 ALA 61 HA 0.35 0.12 0.40 -0.75 4.34 4.46 1hcpA20 ALA 61 HB3 0.14 0.04 -0.11 -0.04 1.41 1.44 1hcpA20 CYS 62 H 0.04 0.07 -0.23 -0.55 8.50 7.82 1hcpA20 CYS 62 HA 0.06 0.06 0.34 -0.75 4.58 4.28 1hcpA20 CYS 62 HB2 -0.01 0.05 -0.00 -0.04 2.97 2.96 1hcpA20 CYS 62 HB3 0.00 0.09 -0.00 -0.04 2.97 3.02 1hcpA20 ARG 63 H -0.04 0.41 -0.59 -0.55 8.46 7.68 1hcpA20 ARG 63 HA -0.11 0.07 0.33 -0.75 4.34 3.87 1hcpA20 ARG 63 HB2 -0.30 0.02 0.01 -0.04 1.90 1.58 1hcpA20 ARG 63 HB3 -0.53 0.15 0.11 -0.04 1.80 1.49 1hcpA20 ARG 63 HG2 -0.31 -0.04 -0.18 -0.04 1.67 1.11 1hcpA20 ARG 63 HG3 -0.28 -0.01 -0.09 -0.04 1.67 1.25 1hcpA20 ARG 63 HD2 -2.15 0.06 -0.07 -0.04 3.22 1.02 1hcpA20 ARG 63 HD3 -0.55 -0.08 -0.08 -0.04 3.22 2.47 1hcpA20 LEU 64 H 0.18 0.54 -0.05 -0.55 8.37 8.50 1hcpA20 LEU 64 HA 0.27 -0.02 0.33 -0.75 4.35 4.19 1hcpA20 LEU 64 HB2 0.67 0.04 0.11 -0.04 1.64 2.41 1hcpA20 LEU 64 HB3 0.34 0.03 0.22 -0.04 1.64 2.19 1hcpA20 LEU 64 HG -0.03 -0.04 -0.34 -0.04 1.64 1.18 1hcpA20 LEU 64 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 1hcpA20 LEU 64 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1hcpA20 ARG 65 H 0.15 0.58 -0.03 -0.55 8.46 8.62 1hcpA20 ARG 65 HA 0.26 -0.02 0.33 -0.75 4.34 4.17 1hcpA20 ARG 65 HB2 0.14 -0.04 0.07 -0.04 1.90 2.03 1hcpA20 ARG 65 HB3 0.09 0.07 0.09 -0.04 1.80 2.00 1hcpA20 ARG 65 HG2 0.08 -0.01 -0.02 -0.04 1.67 1.68 1hcpA20 ARG 65 HG3 0.09 0.03 -0.17 -0.04 1.67 1.58 1hcpA20 ARG 65 HD2 0.17 -0.02 0.03 -0.04 3.22 3.35 1hcpA20 ARG 65 HD3 0.10 0.03 0.00 -0.04 3.22 3.31 1hcpA20 LYS 66 H 0.02 0.57 -0.53 -0.55 8.42 7.93 1hcpA20 LYS 66 HA 0.01 0.01 0.53 -0.75 4.32 4.12 1hcpA20 LYS 66 HB2 -0.04 0.14 0.30 -0.04 1.87 2.23 1hcpA20 LYS 66 HB3 -0.06 -0.05 0.08 -0.04 1.79 1.73 1hcpA20 LYS 66 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 1hcpA20 LYS 66 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 1hcpA20 LYS 66 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 1hcpA20 LYS 66 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.50 1hcpA20 LYS 66 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1hcpA20 LYS 66 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1hcpA20 CYS 67 H -0.09 0.68 0.03 -0.55 8.50 8.57 1hcpA20 CYS 67 HA -0.31 -0.06 0.31 -0.75 4.58 3.76 1hcpA20 CYS 67 HB2 -0.32 0.13 0.14 -0.04 2.97 2.88 1hcpA20 CYS 67 HB3 -1.49 -0.14 -0.01 -0.04 2.97 1.28 1hcpA20 TYR 68 H -0.10 0.59 -0.23 -0.55 8.29 8.00 1hcpA20 TYR 68 HA 0.07 -0.08 0.61 -0.75 4.56 4.41 1hcpA20 TYR 68 HB2 0.09 0.16 0.08 -0.04 3.06 3.34 1hcpA20 TYR 68 HB3 0.09 -0.01 0.04 -0.04 2.98 3.05 1hcpA20 TYR 68 HD2 0.24 -0.03 -0.08 -0.04 7.15 7.25 1hcpA20 TYR 68 HE2 0.11 -0.11 -0.10 -0.04 6.85 6.71 1hcpA20 GLU 69 H 0.09 0.49 -0.24 -0.55 8.60 8.39 1hcpA20 GLU 69 HA 0.07 0.00 0.45 -0.75 4.29 4.06 1hcpA20 GLU 69 HB2 0.05 0.06 0.23 -0.04 2.09 2.40 1hcpA20 GLU 69 HB3 0.02 0.14 0.17 -0.04 1.99 2.28 1hcpA20 GLU 69 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1hcpA20 GLU 69 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 1hcpA20 VAL 70 H -0.02 0.39 -0.51 -0.55 8.24 7.56 1hcpA20 VAL 70 HA 0.00 0.06 0.40 -0.75 4.13 3.85 1hcpA20 VAL 70 HB -0.13 0.12 0.05 -0.04 2.12 2.13 1hcpA20 VAL 70 HG13 -0.04 -0.05 -0.11 -0.04 0.97 0.73 1hcpA20 VAL 70 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.74 1hcpA20 GLY 71 H 0.05 0.31 -0.81 -0.55 8.43 7.43 1hcpA20 GLY 71 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 1hcpA20 GLY 71 HA3 0.05 0.07 0.36 -0.51 4.01 3.98 1hcpA20 MET 72 H 0.02 0.13 -0.15 -0.55 8.47 7.93 1hcpA20 MET 72 HA 0.03 0.17 0.43 -0.75 4.52 4.39 1hcpA20 MET 72 HB2 -0.12 0.02 -0.05 -0.04 2.15 1.95 1hcpA20 MET 72 HB3 -0.02 -0.10 -0.10 -0.04 2.03 1.77 1hcpA20 MET 72 HG2 0.28 0.21 -0.30 -0.04 2.63 2.78 1hcpA20 MET 72 HG3 0.02 -0.03 -0.07 -0.04 2.56 2.44 1hcpA20 MET 72 HE3 -0.34 0.00 -0.09 -0.04 2.10 1.63 1hcpA20 MET 73 H 0.26 -0.01 -0.07 -0.55 8.47 8.10 1hcpA20 MET 73 HA 0.35 -0.11 0.35 -0.75 4.52 4.36 1hcpA20 MET 73 HB2 0.06 0.27 0.08 -0.04 2.15 2.52 1hcpA20 MET 73 HB3 0.08 -0.07 0.01 -0.04 2.03 2.00 1hcpA20 MET 73 HG2 0.15 -0.08 -0.15 -0.04 2.63 2.50 1hcpA20 MET 73 HG3 0.10 0.12 -0.90 -0.04 2.56 1.84 1hcpA20 MET 73 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 1hcpA20 LYS 74 H 0.18 0.07 0.06 -0.55 8.42 8.18 1hcpA20 LYS 74 HA -0.22 0.00 0.27 -0.75 4.32 3.62 1hcpA20 LYS 74 HB2 -0.16 0.06 -0.03 -0.04 1.87 1.69 1hcpA20 LYS 74 HB3 -0.10 0.02 0.10 -0.04 1.79 1.77 1hcpA20 LYS 74 HG2 -0.01 -0.11 0.08 -0.04 1.46 1.39 1hcpA20 LYS 74 HG3 -0.07 0.01 -0.04 -0.04 1.46 1.32 1hcpA20 LYS 74 HD2 -0.07 0.03 0.01 -0.04 1.69 1.61 1hcpA20 LYS 74 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 1hcpA20 LYS 74 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.86 1hcpA20 LYS 74 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.84 1hcpA20 GLY 75 H -0.06 -0.04 -0.50 -0.55 8.43 7.28 1hcpA20 GLY 75 HA2 -0.06 0.01 0.12 -0.51 4.01 3.56 1hcpA20 GLY 75 HA3 -0.14 0.24 0.33 -0.51 4.01 3.93