============================================================================= 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 -4.961 -13.420 -12.052 -99.200 -91.000 TYR 13 0.840 -4.613 -16.393 -7.595 -99.200 -91.000 TYR 17 0.840 -15.000 -4.868 -10.991 -99.200 -91.000 HIS 18 0.900 -12.773 -5.529 -3.741 -99.200 -91.000 TYR 19 0.840 -10.892 -0.976 -5.369 -99.200 -91.000 TRP 22 1.040 -12.411 -8.285 -12.021 -99.200 -91.000 TRP6 22 1.020 -14.224 -9.105 -10.838 -99.200 -91.000 PHE 30 1.000 -1.132 2.502 0.768 -99.200 -91.000 PHE 31 1.000 -7.366 3.527 -4.005 -99.200 -91.000 HIS 38 0.900 -2.975 18.492 0.269 -99.200 -91.000 TYR 41 0.840 -0.133 8.464 1.013 -99.200 -91.000 TYR 68 0.840 -4.688 8.013 -6.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA15 MET 1 HA -0.01 0.03 0.14 -0.75 4.52 3.93 1hcpA15 MET 1 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 1hcpA15 MET 1 HB3 -0.02 -0.04 0.15 -0.04 2.03 2.07 1hcpA15 MET 1 HG2 -0.01 0.04 0.05 -0.04 2.63 2.67 1hcpA15 MET 1 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 1hcpA15 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 1hcpA15 LYS 2 H -0.03 0.11 0.05 -0.55 8.42 7.99 1hcpA15 LYS 2 HA -0.06 0.10 0.38 -0.75 4.32 3.99 1hcpA15 LYS 2 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.83 1hcpA15 LYS 2 HB3 -0.09 -0.02 -0.07 -0.04 1.79 1.57 1hcpA15 LYS 2 HG2 -0.13 0.07 0.13 -0.04 1.46 1.48 1hcpA15 LYS 2 HG3 -0.07 0.00 0.08 -0.04 1.46 1.43 1hcpA15 LYS 2 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 1hcpA15 LYS 2 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1hcpA15 LYS 2 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.87 1hcpA15 LYS 2 HE3 -0.11 0.02 0.02 -0.04 2.99 2.88 1hcpA15 GLU 3 H -0.04 -0.00 -1.22 -0.55 8.60 6.79 1hcpA15 GLU 3 HA -0.04 -0.04 0.28 -0.75 4.29 3.73 1hcpA15 GLU 3 HB2 -0.10 0.14 -0.10 -0.04 2.09 1.98 1hcpA15 GLU 3 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.83 1hcpA15 GLU 3 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1hcpA15 GLU 3 HG3 -0.04 0.29 -0.11 -0.04 2.34 2.44 1hcpA15 THR 4 H -0.03 0.04 0.01 -0.55 8.28 7.75 1hcpA15 THR 4 HA -0.28 0.08 0.51 -0.75 4.39 3.93 1hcpA15 THR 4 HB 0.16 -0.03 0.09 -0.04 4.32 4.50 1hcpA15 THR 4 HG23 0.03 0.06 -0.04 -0.04 1.22 1.24 1hcpA15 ARG 5 H -0.59 0.10 0.19 -0.55 8.46 7.60 1hcpA15 ARG 5 HA -0.71 0.19 0.73 -0.75 4.34 3.79 1hcpA15 ARG 5 HB2 -0.47 -0.04 0.04 -0.04 1.90 1.38 1hcpA15 ARG 5 HB3 -0.15 -0.01 0.17 -0.04 1.80 1.77 1hcpA15 ARG 5 HG2 -0.84 -0.03 0.03 -0.04 1.67 0.79 1hcpA15 ARG 5 HG3 -0.46 0.11 -0.15 -0.04 1.67 1.12 1hcpA15 ARG 5 HD2 -1.08 0.06 0.07 -0.04 3.22 2.23 1hcpA15 ARG 5 HD3 -0.69 0.00 0.20 -0.04 3.22 2.70 1hcpA15 TYR 6 H -0.10 0.27 0.12 -0.55 8.29 8.03 1hcpA15 TYR 6 HA 0.02 -0.22 0.46 -0.75 4.56 4.07 1hcpA15 TYR 6 HB2 -0.08 0.14 -0.25 -0.04 3.06 2.82 1hcpA15 TYR 6 HB3 -0.19 -0.27 -0.26 -0.04 2.98 2.22 1hcpA15 TYR 6 HD2 -0.33 -0.08 -0.13 -0.04 7.15 6.58 1hcpA15 TYR 6 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 1hcpA15 CYS 7 H 0.14 0.35 0.03 -0.55 8.50 8.48 1hcpA15 CYS 7 HA 0.10 -0.07 0.54 -0.75 4.58 4.39 1hcpA15 CYS 7 HB2 0.08 -0.01 0.21 -0.04 2.97 3.21 1hcpA15 CYS 7 HB3 0.05 0.04 0.07 -0.04 2.97 3.08 1hcpA15 ALA 8 H 0.03 0.12 0.28 -0.55 8.40 8.28 1hcpA15 ALA 8 HA 0.04 0.12 0.33 -0.75 4.34 4.08 1hcpA15 ALA 8 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.35 1hcpA15 VAL 9 H -0.02 -0.38 -0.78 -0.55 8.24 6.52 1hcpA15 VAL 9 HA -0.02 0.20 0.63 -0.75 4.13 4.19 1hcpA15 VAL 9 HB -0.06 -0.13 -0.23 -0.04 2.12 1.66 1hcpA15 VAL 9 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1hcpA15 VAL 9 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.76 1hcpA15 CYS 10 H -0.03 -0.13 -0.01 -0.55 8.50 7.78 1hcpA15 CYS 10 HA -0.04 0.35 0.69 -0.75 4.58 4.83 1hcpA15 CYS 10 HB2 -0.06 -0.07 0.12 -0.04 2.97 2.92 1hcpA15 CYS 10 HB3 -0.07 0.04 -0.08 -0.04 2.97 2.82 1hcpA15 ASN 11 H 0.00 0.12 -0.23 -0.55 8.53 7.87 1hcpA15 ASN 11 HA 0.00 0.13 0.58 -0.75 4.76 4.72 1hcpA15 ASN 11 HB2 0.03 0.14 0.10 -0.04 2.88 3.11 1hcpA15 ASN 11 HB3 0.05 -0.21 -0.01 -0.04 2.79 2.58 1hcpA15 ASN 11 HD21 0.07 0.04 -0.05 -0.04 7.03 7.06 1hcpA15 ASN 11 HD22 0.04 0.05 0.05 -0.04 7.74 7.83 1hcpA15 ASP 12 H 0.07 0.08 0.14 -0.55 8.40 8.14 1hcpA15 ASP 12 HA -0.06 0.19 0.41 -0.75 4.63 4.42 1hcpA15 ASP 12 HB2 -0.01 0.21 -0.33 -0.04 2.71 2.54 1hcpA15 ASP 12 HB3 0.10 0.03 -0.03 -0.04 2.70 2.76 1hcpA15 TYR 13 H -0.25 0.19 0.11 -0.55 8.29 7.79 1hcpA15 TYR 13 HA 0.22 0.20 0.44 -0.75 4.56 4.67 1hcpA15 TYR 13 HB2 0.10 -0.06 0.12 -0.04 3.06 3.17 1hcpA15 TYR 13 HB3 0.09 0.12 0.01 -0.04 2.98 3.16 1hcpA15 TYR 13 HD2 0.12 0.02 0.05 -0.04 7.15 7.31 1hcpA15 TYR 13 HE2 0.12 0.01 0.00 -0.04 6.85 6.95 1hcpA15 ALA 14 H 0.17 0.10 0.05 -0.55 8.40 8.18 1hcpA15 ALA 14 HA 0.22 -0.15 0.23 -0.75 4.34 3.88 1hcpA15 ALA 14 HB3 0.25 0.01 -0.51 -0.04 1.41 1.12 1hcpA15 SER 15 H 0.28 0.09 0.02 -0.55 8.46 8.30 1hcpA15 SER 15 HA 0.18 0.07 0.34 -0.75 4.49 4.32 1hcpA15 SER 15 HB2 0.23 0.08 0.01 -0.04 3.95 4.23 1hcpA15 SER 15 HB3 0.17 0.02 -0.00 -0.04 3.93 4.09 1hcpA15 GLY 16 H 0.36 0.16 -0.46 -0.55 8.43 7.94 1hcpA15 GLY 16 HA2 0.62 0.04 0.16 -0.51 4.01 4.32 1hcpA15 GLY 16 HA3 0.38 0.15 0.62 -0.51 4.01 4.65 1hcpA15 TYR 17 H 0.16 0.20 0.10 -0.55 8.29 8.20 1hcpA15 TYR 17 HA -0.62 0.15 0.74 -0.75 4.56 4.08 1hcpA15 TYR 17 HB2 -0.67 0.03 0.09 -0.04 3.06 2.48 1hcpA15 TYR 17 HB3 -0.33 0.04 0.02 -0.04 2.98 2.68 1hcpA15 TYR 17 HD2 -1.25 0.03 -0.24 -0.04 7.15 5.65 1hcpA15 TYR 17 HE2 -0.87 0.00 -0.10 -0.04 6.85 5.84 1hcpA15 HIS 18 H -0.35 0.16 0.24 -0.55 8.41 7.91 1hcpA15 HIS 18 HA -0.13 0.21 0.76 -0.75 4.63 4.71 1hcpA15 HIS 18 HB2 -1.05 -0.01 -0.01 -0.04 3.26 2.15 1hcpA15 HIS 18 HB3 -0.30 0.04 0.10 -0.04 3.20 3.00 1hcpA15 HIS 18 HD2 0.02 0.21 -0.52 -0.04 6.97 6.64 1hcpA15 HIS 18 HE1 0.17 0.25 0.05 -0.04 7.75 8.18 1hcpA15 TYR 19 H -0.17 -0.17 0.13 -0.55 8.29 7.53 1hcpA15 TYR 19 HA -0.12 0.14 0.33 -0.75 4.56 4.15 1hcpA15 TYR 19 HB2 -0.03 -0.19 0.19 -0.04 3.06 2.99 1hcpA15 TYR 19 HB3 0.03 0.44 0.21 -0.04 2.98 3.61 1hcpA15 TYR 19 HD2 -0.02 -0.16 -0.13 -0.04 7.15 6.79 1hcpA15 TYR 19 HE2 0.18 0.03 -0.03 -0.04 6.85 6.98 1hcpA15 GLY 20 H -0.47 0.10 0.11 -0.55 8.43 7.62 1hcpA15 GLY 20 HA2 -0.32 0.02 0.34 -0.51 4.01 3.53 1hcpA15 GLY 20 HA3 -0.21 0.21 0.48 -0.51 4.01 3.97 1hcpA15 VAL 21 H -1.00 -0.16 -0.37 -0.55 8.24 6.16 1hcpA15 VAL 21 HA -0.35 0.16 0.65 -0.75 4.13 3.85 1hcpA15 VAL 21 HB -0.23 -0.06 -0.18 -0.04 2.12 1.61 1hcpA15 VAL 21 HG13 -0.19 0.10 -0.13 -0.04 0.97 0.71 1hcpA15 VAL 21 HG23 -0.68 -0.02 -0.14 -0.04 0.95 0.07 1hcpA15 TRP 22 H 0.06 0.25 0.05 -0.55 7.97 7.78 1hcpA15 TRP 22 HA 0.10 0.27 0.45 -0.75 4.62 4.69 1hcpA15 TRP 22 HB2 0.02 0.01 0.22 -0.04 3.23 3.44 1hcpA15 TRP 22 HB3 0.02 0.01 -0.01 -0.04 3.23 3.22 1hcpA15 TRP 22 HD1 0.06 0.03 0.07 -0.04 7.22 7.34 1hcpA15 TRP 22 HE1 -0.11 0.06 -0.01 -0.04 10.20 10.10 1hcpA15 TRP 22 HE3 0.08 0.03 -0.24 -0.04 7.59 7.42 1hcpA15 TRP 22 HZ2 -0.37 0.04 -0.02 -0.04 7.44 7.05 1hcpA15 TRP 22 HZ3 0.02 -0.05 -0.02 -0.04 7.13 7.04 1hcpA15 TRP 22 HH2 -0.17 0.03 -0.01 -0.04 7.19 7.00 1hcpA15 SER 23 H -0.01 0.59 0.38 -0.55 8.46 8.87 1hcpA15 SER 23 HA 0.08 -0.10 0.83 -0.75 4.49 4.54 1hcpA15 SER 23 HB2 0.29 0.07 -0.07 -0.04 3.95 4.20 1hcpA15 SER 23 HB3 -0.15 -0.10 0.04 -0.04 3.93 3.68 1hcpA15 CYS 24 H 0.12 -0.01 0.15 -0.55 8.50 8.22 1hcpA15 CYS 24 HA 0.18 0.16 0.35 -0.75 4.58 4.51 1hcpA15 CYS 24 HB2 0.13 -0.29 0.11 -0.04 2.97 2.87 1hcpA15 CYS 24 HB3 0.10 0.07 0.15 -0.04 2.97 3.25 1hcpA15 GLU 25 H 0.13 -0.05 0.23 -0.55 8.60 8.36 1hcpA15 GLU 25 HA 0.06 0.32 0.86 -0.75 4.29 4.77 1hcpA15 GLU 25 HB2 0.06 0.06 -0.01 -0.04 2.09 2.16 1hcpA15 GLU 25 HB3 0.06 0.13 0.08 -0.04 1.99 2.22 1hcpA15 GLU 25 HG2 0.15 -0.06 -0.01 -0.04 2.34 2.37 1hcpA15 GLU 25 HG3 0.11 -0.19 0.18 -0.04 2.34 2.41 1hcpA15 GLY 26 H 0.09 -0.03 0.22 -0.55 8.43 8.16 1hcpA15 GLY 26 HA2 0.07 0.26 0.62 -0.51 4.01 4.44 1hcpA15 GLY 26 HA3 0.07 0.12 0.38 -0.51 4.01 4.07 1hcpA15 CYS 27 H 0.09 0.10 0.11 -0.55 8.50 8.24 1hcpA15 CYS 27 HA 0.14 0.13 0.40 -0.75 4.58 4.49 1hcpA15 CYS 27 HB2 0.07 0.02 -0.11 -0.04 2.97 2.91 1hcpA15 CYS 27 HB3 0.00 0.10 0.08 -0.04 2.97 3.11 1hcpA15 LYS 28 H 0.17 -0.09 -0.83 -0.55 8.42 7.12 1hcpA15 LYS 28 HA 0.38 0.03 0.21 -0.75 4.32 4.19 1hcpA15 LYS 28 HB2 0.33 0.06 -0.35 -0.04 1.87 1.87 1hcpA15 LYS 28 HB3 0.13 0.15 -0.31 -0.04 1.79 1.72 1hcpA15 LYS 28 HG2 0.18 -0.06 -0.05 -0.04 1.46 1.49 1hcpA15 LYS 28 HG3 0.03 0.06 -0.09 -0.04 1.46 1.42 1hcpA15 LYS 28 HD2 -0.11 0.05 -0.09 -0.04 1.69 1.49 1hcpA15 LYS 28 HD3 0.01 -0.02 -0.55 -0.04 1.68 1.09 1hcpA15 LYS 28 HE2 -0.13 0.00 -0.05 -0.04 2.99 2.78 1hcpA15 LYS 28 HE3 -0.19 0.01 -0.04 -0.04 2.99 2.72 1hcpA15 ALA 29 H 0.14 0.29 -0.62 -0.55 8.40 7.67 1hcpA15 ALA 29 HA 0.06 0.06 0.42 -0.75 4.34 4.13 1hcpA15 ALA 29 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 1hcpA15 PHE 30 H 0.26 0.28 -0.06 -0.55 8.34 8.26 1hcpA15 PHE 30 HA 0.05 0.05 0.35 -0.75 4.62 4.32 1hcpA15 PHE 30 HB2 0.05 -0.03 0.12 -0.04 3.15 3.25 1hcpA15 PHE 30 HB3 0.09 0.08 0.20 -0.04 3.06 3.39 1hcpA15 PHE 30 HD2 0.09 0.03 -0.18 -0.04 7.28 7.18 1hcpA15 PHE 30 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.26 1hcpA15 PHE 30 HZ 0.04 0.02 -0.08 -0.04 7.32 7.26 1hcpA15 PHE 31 H 0.50 0.62 -0.23 -0.55 8.34 8.68 1hcpA15 PHE 31 HA 0.17 -0.03 0.34 -0.75 4.62 4.35 1hcpA15 PHE 31 HB2 0.21 -0.06 0.02 -0.04 3.15 3.28 1hcpA15 PHE 31 HB3 0.21 0.22 0.11 -0.04 3.06 3.56 1hcpA15 PHE 31 HD2 0.17 0.04 -0.03 -0.04 7.28 7.42 1hcpA15 PHE 31 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.14 1hcpA15 PHE 31 HZ 0.24 -0.01 -0.14 -0.04 7.32 7.37 1hcpA15 LYS 32 H 0.13 0.53 -0.17 -0.55 8.42 8.36 1hcpA15 LYS 32 HA -0.30 -0.03 0.43 -0.75 4.32 3.67 1hcpA15 LYS 32 HB2 -0.03 0.08 0.15 -0.04 1.87 2.03 1hcpA15 LYS 32 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 1hcpA15 LYS 32 HG2 0.14 0.02 0.11 -0.04 1.46 1.70 1hcpA15 LYS 32 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 1hcpA15 LYS 32 HD2 -0.08 -0.11 0.07 -0.04 1.69 1.53 1hcpA15 LYS 32 HD3 -0.01 0.07 0.08 -0.04 1.68 1.78 1hcpA15 LYS 32 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1hcpA15 LYS 32 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.87 1hcpA15 ARG 33 H -0.09 0.64 -0.16 -0.55 8.46 8.29 1hcpA15 ARG 33 HA -0.10 -0.01 0.38 -0.75 4.34 3.87 1hcpA15 ARG 33 HB2 -0.07 0.00 0.08 -0.04 1.90 1.86 1hcpA15 ARG 33 HB3 -0.23 0.06 0.06 -0.04 1.80 1.64 1hcpA15 ARG 33 HG2 -0.09 0.03 0.14 -0.04 1.67 1.71 1hcpA15 ARG 33 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.60 1hcpA15 ARG 33 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1hcpA15 ARG 33 HD3 -0.12 -0.02 -0.02 -0.04 3.22 3.03 1hcpA15 SER 34 H -0.27 0.16 -0.97 -0.55 8.46 6.84 1hcpA15 SER 34 HA -0.09 0.09 0.88 -0.75 4.49 4.61 1hcpA15 SER 34 HB2 -0.40 -0.10 -0.02 -0.04 3.95 3.39 1hcpA15 SER 34 HB3 -0.22 -0.12 0.24 -0.04 3.93 3.79 1hcpA15 ILE 35 H -0.41 0.37 0.26 -0.55 8.25 7.92 1hcpA15 ILE 35 HA -0.14 -0.12 0.30 -0.75 4.18 3.47 1hcpA15 ILE 35 HB -0.15 0.12 0.01 -0.04 1.89 1.83 1hcpA15 ILE 35 HG12 -0.42 0.22 -0.03 -0.04 1.49 1.22 1hcpA15 ILE 35 HG13 -0.30 -0.06 0.03 -0.04 1.21 0.84 1hcpA15 ILE 35 HG23 -0.03 -0.07 0.12 -0.04 0.93 0.91 1hcpA15 ILE 35 HD13 -1.59 -0.11 -0.17 -0.04 0.88 -1.03 1hcpA15 GLN 36 H 0.11 -0.05 0.09 -0.55 8.47 8.08 1hcpA15 GLN 36 HA -0.01 -0.12 0.40 -0.75 4.36 3.88 1hcpA15 GLN 36 HB2 -0.04 0.39 -0.04 -0.04 2.15 2.42 1hcpA15 GLN 36 HB3 -0.01 -0.12 0.02 -0.04 2.02 1.87 1hcpA15 GLN 36 HG2 -0.05 -0.04 -0.32 -0.04 2.40 1.95 1hcpA15 GLN 36 HG3 -0.04 0.04 -0.08 -0.04 2.39 2.27 1hcpA15 GLN 36 HE21 -0.03 -0.02 0.04 -0.04 6.97 6.92 1hcpA15 GLN 36 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 1hcpA15 GLY 37 H -0.03 0.03 0.11 -0.55 8.43 7.99 1hcpA15 GLY 37 HA2 0.08 0.10 0.44 -0.51 4.01 4.12 1hcpA15 GLY 37 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.77 1hcpA15 HIS 38 H 0.07 -0.01 0.07 -0.55 8.41 7.99 1hcpA15 HIS 38 HA -0.02 -0.03 0.36 -0.75 4.63 4.18 1hcpA15 HIS 38 HB2 -0.03 -0.04 0.15 -0.04 3.26 3.30 1hcpA15 HIS 38 HB3 -0.03 0.04 0.13 -0.04 3.20 3.29 1hcpA15 HIS 38 HD2 -0.01 0.01 -0.31 -0.04 6.97 6.62 1hcpA15 HIS 38 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1hcpA15 ASN 39 H -0.14 0.15 0.28 -0.55 8.53 8.26 1hcpA15 ASN 39 HA 0.06 0.04 0.52 -0.75 4.76 4.62 1hcpA15 ASN 39 HB2 -0.28 -0.13 0.11 -0.04 2.88 2.55 1hcpA15 ASN 39 HB3 -0.25 0.35 -0.29 -0.04 2.79 2.56 1hcpA15 ASN 39 HD21 -0.02 -0.09 0.08 -0.04 7.03 6.96 1hcpA15 ASN 39 HD22 -0.06 -0.15 0.45 -0.04 7.74 7.94 1hcpA15 ASP 40 H 0.16 0.21 0.11 -0.55 8.40 8.33 1hcpA15 ASP 40 HA 0.06 0.15 0.54 -0.75 4.63 4.63 1hcpA15 ASP 40 HB2 0.06 0.00 0.10 -0.04 2.71 2.84 1hcpA15 ASP 40 HB3 0.10 -0.00 0.06 -0.04 2.70 2.82 1hcpA15 TYR 41 H 0.35 0.05 -1.21 -0.55 8.29 6.93 1hcpA15 TYR 41 HA 0.05 -0.03 0.34 -0.75 4.56 4.16 1hcpA15 TYR 41 HB2 0.06 0.14 0.05 -0.04 3.06 3.27 1hcpA15 TYR 41 HB3 0.08 -0.14 -0.05 -0.04 2.98 2.83 1hcpA15 TYR 41 HD2 0.10 -0.15 -0.04 -0.04 7.15 7.01 1hcpA15 TYR 41 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.78 1hcpA15 MET 42 H 0.03 0.17 0.21 -0.55 8.47 8.33 1hcpA15 MET 42 HA 0.07 0.03 0.63 -0.75 4.52 4.49 1hcpA15 MET 42 HB2 0.04 0.16 -0.13 -0.04 2.15 2.18 1hcpA15 MET 42 HB3 0.03 0.05 -0.08 -0.04 2.03 1.99 1hcpA15 MET 42 HG2 0.03 -0.11 0.09 -0.04 2.63 2.60 1hcpA15 MET 42 HG3 0.06 0.26 0.03 -0.04 2.56 2.87 1hcpA15 MET 42 HE3 0.03 0.02 -0.12 -0.04 2.10 1.99 1hcpA15 CYS 43 H 0.03 0.14 0.15 -0.55 8.50 8.27 1hcpA15 CYS 43 HA 0.00 0.05 0.53 -0.75 4.58 4.41 1hcpA15 CYS 43 HB2 0.01 -0.18 0.20 -0.04 2.97 2.97 1hcpA15 CYS 43 HB3 0.00 0.15 0.10 -0.04 2.97 3.18 1hcpA15 PRO 44 HA -0.00 0.14 0.33 -0.51 4.44 4.40 1hcpA15 PRO 44 HB2 -0.00 0.04 0.15 -0.04 2.28 2.42 1hcpA15 PRO 44 HB3 -0.01 0.05 0.17 -0.04 2.02 2.19 1hcpA15 PRO 44 HG2 -0.01 0.02 0.14 -0.04 2.03 2.14 1hcpA15 PRO 44 HG3 -0.01 0.06 0.16 -0.04 2.03 2.20 1hcpA15 PRO 44 HD2 -0.01 -0.01 0.30 -0.04 3.68 3.92 1hcpA15 PRO 44 HD3 -0.01 0.04 0.24 -0.04 3.65 3.88 1hcpA15 ALA 45 H 0.00 -0.19 -1.24 -0.55 8.40 6.43 1hcpA15 ALA 45 HA 0.00 0.17 0.54 -0.75 4.34 4.30 1hcpA15 ALA 45 HB3 0.00 -0.00 -0.20 -0.04 1.41 1.17 1hcpA15 THR 46 H 0.01 -0.26 -0.05 -0.55 8.28 7.43 1hcpA15 THR 46 HA 0.01 -0.14 0.40 -0.75 4.39 3.90 1hcpA15 THR 46 HB 0.01 0.18 -0.45 -0.04 4.32 4.03 1hcpA15 THR 46 HG23 0.01 -0.00 0.09 -0.04 1.22 1.28 1hcpA15 ASN 47 H 0.01 -0.02 -0.14 -0.55 8.53 7.83 1hcpA15 ASN 47 HA 0.01 0.16 0.59 -0.75 4.76 4.76 1hcpA15 ASN 47 HB2 0.00 0.18 -0.26 -0.04 2.88 2.76 1hcpA15 ASN 47 HB3 0.00 -0.05 -0.06 -0.04 2.79 2.64 1hcpA15 ASN 47 HD21 0.00 -0.00 0.09 -0.04 7.03 7.07 1hcpA15 ASN 47 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 1hcpA15 GLN 48 H 0.01 0.02 -0.03 -0.55 8.47 7.92 1hcpA15 GLN 48 HA 0.01 -0.05 0.39 -0.75 4.36 3.95 1hcpA15 GLN 48 HB2 0.01 -0.03 -0.23 -0.04 2.15 1.86 1hcpA15 GLN 48 HB3 0.00 0.21 0.13 -0.04 2.02 2.32 1hcpA15 GLN 48 HG2 0.00 -0.01 -0.12 -0.04 2.40 2.23 1hcpA15 GLN 48 HG3 0.01 -0.03 0.02 -0.04 2.39 2.34 1hcpA15 GLN 48 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1hcpA15 GLN 48 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1hcpA15 CYS 49 H 0.00 0.16 0.07 -0.55 8.50 8.19 1hcpA15 CYS 49 HA -0.00 0.11 0.45 -0.75 4.58 4.38 1hcpA15 CYS 49 HB2 -0.01 -0.01 -0.18 -0.04 2.97 2.73 1hcpA15 CYS 49 HB3 -0.00 0.20 0.03 -0.04 2.97 3.15 1hcpA15 THR 50 H -0.01 0.20 0.11 -0.55 8.28 8.03 1hcpA15 THR 50 HA -0.01 0.09 0.81 -0.75 4.39 4.52 1hcpA15 THR 50 HB -0.01 0.01 0.11 -0.04 4.32 4.38 1hcpA15 THR 50 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1hcpA15 ILE 51 H -0.03 0.12 0.09 -0.55 8.25 7.88 1hcpA15 ILE 51 HA -0.03 0.11 0.56 -0.75 4.18 4.06 1hcpA15 ILE 51 HB -0.05 -0.01 -0.08 -0.04 1.89 1.71 1hcpA15 ILE 51 HG12 -0.06 -0.22 -0.01 -0.04 1.49 1.17 1hcpA15 ILE 51 HG13 -0.06 -0.01 -0.08 -0.04 1.21 1.03 1hcpA15 ILE 51 HG23 -0.06 0.02 -0.27 -0.04 0.93 0.58 1hcpA15 ILE 51 HD13 -0.12 -0.02 -0.15 -0.04 0.88 0.55 1hcpA15 ASP 52 H -0.04 -0.05 -0.00 -0.55 8.40 7.75 1hcpA15 ASP 52 HA -0.03 0.33 0.68 -0.75 4.63 4.85 1hcpA15 ASP 52 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.68 1hcpA15 ASP 52 HB3 -0.03 0.14 -0.11 -0.04 2.70 2.66 1hcpA15 LYS 53 H -0.03 0.16 0.08 -0.55 8.42 8.08 1hcpA15 LYS 53 HA -0.02 0.14 0.46 -0.75 4.32 4.15 1hcpA15 LYS 53 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1hcpA15 LYS 53 HB3 -0.02 0.25 -0.26 -0.04 1.79 1.72 1hcpA15 LYS 53 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.30 1hcpA15 LYS 53 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1hcpA15 LYS 53 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.62 1hcpA15 LYS 53 HD3 -0.03 0.05 -0.10 -0.04 1.68 1.55 1hcpA15 LYS 53 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1hcpA15 LYS 53 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1hcpA15 ASN 54 H -0.02 0.17 0.01 -0.55 8.53 8.14 1hcpA15 ASN 54 HA -0.01 0.18 0.52 -0.75 4.76 4.70 1hcpA15 ASN 54 HB2 -0.02 0.12 -0.33 -0.04 2.88 2.61 1hcpA15 ASN 54 HB3 -0.03 -0.36 0.08 -0.04 2.79 2.44 1hcpA15 ASN 54 HD21 -0.01 0.15 0.18 -0.04 7.03 7.31 1hcpA15 ASN 54 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1hcpA15 ARG 55 H -0.03 0.01 -0.01 -0.55 8.46 7.88 1hcpA15 ARG 55 HA 0.00 0.24 0.73 -0.75 4.34 4.55 1hcpA15 ARG 55 HB2 -0.01 -0.15 0.11 -0.04 1.90 1.81 1hcpA15 ARG 55 HB3 0.00 0.08 0.12 -0.04 1.80 1.97 1hcpA15 ARG 55 HG2 0.00 0.04 -0.01 -0.04 1.67 1.67 1hcpA15 ARG 55 HG3 0.00 0.27 0.05 -0.04 1.67 1.95 1hcpA15 ARG 55 HD2 -0.01 -0.16 -0.43 -0.04 3.22 2.59 1hcpA15 ARG 55 HD3 -0.00 -0.03 -0.10 -0.04 3.22 3.05 1hcpA15 ARG 56 H -0.01 0.02 0.18 -0.55 8.46 8.10 1hcpA15 ARG 56 HA -0.10 0.02 0.38 -0.75 4.34 3.88 1hcpA15 ARG 56 HB2 0.12 0.04 0.20 -0.04 1.90 2.21 1hcpA15 ARG 56 HB3 0.03 0.20 -0.01 -0.04 1.80 1.98 1hcpA15 ARG 56 HG2 0.03 -0.13 -0.25 -0.04 1.67 1.28 1hcpA15 ARG 56 HG3 0.06 0.06 -0.15 -0.04 1.67 1.60 1hcpA15 ARG 56 HD2 0.05 -0.01 -0.14 -0.04 3.22 3.08 1hcpA15 ARG 56 HD3 0.05 0.06 -0.07 -0.04 3.22 3.22 1hcpA15 LYS 57 H -0.02 -0.09 0.19 -0.55 8.42 7.94 1hcpA15 LYS 57 HA -0.00 0.24 0.75 -0.75 4.32 4.56 1hcpA15 LYS 57 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 1hcpA15 LYS 57 HB3 0.01 0.07 -0.11 -0.04 1.79 1.72 1hcpA15 LYS 57 HG2 -0.01 -0.27 0.02 -0.04 1.46 1.17 1hcpA15 LYS 57 HG3 -0.01 0.08 -0.11 -0.04 1.46 1.38 1hcpA15 LYS 57 HD2 0.00 0.08 0.01 -0.04 1.69 1.73 1hcpA15 LYS 57 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1hcpA15 LYS 57 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1hcpA15 LYS 57 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1hcpA15 SER 58 H -0.05 -0.11 0.03 -0.55 8.46 7.79 1hcpA15 SER 58 HA -0.02 0.34 0.90 -0.75 4.49 4.96 1hcpA15 SER 58 HB2 -0.04 -0.17 0.10 -0.04 3.95 3.80 1hcpA15 SER 58 HB3 -0.03 0.14 -0.01 -0.04 3.93 3.99 1hcpA15 CYS 59 H -0.07 0.01 -0.04 -0.55 8.50 7.85 1hcpA15 CYS 59 HA -0.03 0.23 0.74 -0.75 4.58 4.77 1hcpA15 CYS 59 HB2 -0.04 0.01 -0.12 -0.04 2.97 2.77 1hcpA15 CYS 59 HB3 -0.05 -0.04 0.09 -0.04 2.97 2.92 1hcpA15 GLN 60 H -0.06 0.28 -0.29 -0.55 8.47 7.86 1hcpA15 GLN 60 HA -0.30 0.05 0.27 -0.75 4.36 3.63 1hcpA15 GLN 60 HB2 -0.04 0.03 0.02 -0.04 2.15 2.12 1hcpA15 GLN 60 HB3 0.09 0.11 -0.08 -0.04 2.02 2.10 1hcpA15 GLN 60 HG2 0.10 0.07 0.01 -0.04 2.40 2.53 1hcpA15 GLN 60 HG3 -0.02 -0.31 -0.26 -0.04 2.39 1.76 1hcpA15 GLN 60 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 1hcpA15 GLN 60 HE22 -0.04 0.06 0.01 -0.04 7.69 7.67 1hcpA15 ALA 61 H -0.01 0.14 -0.37 -0.55 8.40 7.61 1hcpA15 ALA 61 HA 0.31 0.17 0.38 -0.75 4.34 4.45 1hcpA15 ALA 61 HB3 0.12 0.01 -0.26 -0.04 1.41 1.24 1hcpA15 CYS 62 H 0.01 0.07 -0.31 -0.55 8.50 7.71 1hcpA15 CYS 62 HA 0.03 0.08 0.38 -0.75 4.58 4.32 1hcpA15 CYS 62 HB2 -0.02 -0.04 0.08 -0.04 2.97 2.95 1hcpA15 CYS 62 HB3 -0.03 -0.01 -0.09 -0.04 2.97 2.80 1hcpA15 ARG 63 H -0.11 0.37 -0.53 -0.55 8.46 7.64 1hcpA15 ARG 63 HA -0.14 0.01 0.34 -0.75 4.34 3.81 1hcpA15 ARG 63 HB2 -0.45 -0.09 0.01 -0.04 1.90 1.33 1hcpA15 ARG 63 HB3 -0.92 0.23 0.10 -0.04 1.80 1.17 1hcpA15 ARG 63 HG2 -0.89 0.01 -0.05 -0.04 1.67 0.70 1hcpA15 ARG 63 HG3 -0.23 -0.00 -0.15 -0.04 1.67 1.24 1hcpA15 ARG 63 HD2 -0.15 -0.05 -0.01 -0.04 3.22 2.96 1hcpA15 ARG 63 HD3 -0.17 0.00 -0.05 -0.04 3.22 2.97 1hcpA15 LEU 64 H 0.16 0.40 -0.14 -0.55 8.37 8.24 1hcpA15 LEU 64 HA 0.24 0.02 0.36 -0.75 4.35 4.22 1hcpA15 LEU 64 HB2 0.63 0.04 0.11 -0.04 1.64 2.37 1hcpA15 LEU 64 HB3 0.27 0.04 0.20 -0.04 1.64 2.10 1hcpA15 LEU 64 HG -0.46 -0.05 -0.33 -0.04 1.64 0.75 1hcpA15 LEU 64 HD13 -0.18 -0.00 -0.02 -0.04 0.93 0.69 1hcpA15 LEU 64 HD23 -0.22 0.06 -0.06 -0.04 0.89 0.63 1hcpA15 ARG 65 H 0.11 0.55 -0.03 -0.55 8.46 8.54 1hcpA15 ARG 65 HA 0.21 0.04 0.34 -0.75 4.34 4.17 1hcpA15 ARG 65 HB2 0.12 0.03 0.07 -0.04 1.90 2.08 1hcpA15 ARG 65 HB3 0.07 0.01 0.10 -0.04 1.80 1.93 1hcpA15 ARG 65 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.63 1hcpA15 ARG 65 HG3 0.07 0.02 -0.23 -0.04 1.67 1.48 1hcpA15 ARG 65 HD2 0.16 0.01 0.01 -0.04 3.22 3.36 1hcpA15 ARG 65 HD3 0.09 0.02 -0.02 -0.04 3.22 3.26 1hcpA15 LYS 66 H 0.00 0.65 -0.43 -0.55 8.42 8.10 1hcpA15 LYS 66 HA -0.01 0.03 0.44 -0.75 4.32 4.03 1hcpA15 LYS 66 HB2 -0.06 0.07 0.15 -0.04 1.87 2.00 1hcpA15 LYS 66 HB3 -0.05 -0.08 -0.06 -0.04 1.79 1.56 1hcpA15 LYS 66 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 1hcpA15 LYS 66 HG3 -0.03 -0.15 -0.08 -0.04 1.46 1.15 1hcpA15 LYS 66 HD2 -0.02 -0.17 0.09 -0.04 1.69 1.55 1hcpA15 LYS 66 HD3 -0.03 0.06 -0.04 -0.04 1.68 1.62 1hcpA15 LYS 66 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1hcpA15 LYS 66 HE3 -0.02 0.00 0.03 -0.04 2.99 2.97 1hcpA15 CYS 67 H -0.08 0.53 -0.34 -0.55 8.50 8.07 1hcpA15 CYS 67 HA -0.24 -0.06 0.47 -0.75 4.58 4.00 1hcpA15 CYS 67 HB2 -0.07 0.18 0.29 -0.04 2.97 3.34 1hcpA15 CYS 67 HB3 -0.60 -0.05 -0.03 -0.04 2.97 2.26 1hcpA15 TYR 68 H -0.07 0.67 -0.07 -0.55 8.29 8.28 1hcpA15 TYR 68 HA -0.02 -0.04 0.48 -0.75 4.56 4.23 1hcpA15 TYR 68 HB2 0.05 0.12 0.10 -0.04 3.06 3.28 1hcpA15 TYR 68 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 1hcpA15 TYR 68 HD2 0.16 -0.02 -0.12 -0.04 7.15 7.13 1hcpA15 TYR 68 HE2 0.13 -0.01 -0.15 -0.04 6.85 6.78 1hcpA15 GLU 69 H 0.06 0.41 -0.47 -0.55 8.60 8.04 1hcpA15 GLU 69 HA 0.03 0.02 0.39 -0.75 4.29 3.99 1hcpA15 GLU 69 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1hcpA15 GLU 69 HB3 -0.01 0.15 0.09 -0.04 1.99 2.17 1hcpA15 GLU 69 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 1hcpA15 GLU 69 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 1hcpA15 VAL 70 H -0.07 0.29 -0.48 -0.55 8.24 7.44 1hcpA15 VAL 70 HA -0.07 0.03 0.33 -0.75 4.13 3.67 1hcpA15 VAL 70 HB -0.23 0.25 0.08 -0.04 2.12 2.17 1hcpA15 VAL 70 HG13 -0.22 -0.03 -0.24 -0.04 0.97 0.45 1hcpA15 VAL 70 HG23 -0.15 0.02 -0.03 -0.04 0.95 0.75 1hcpA15 GLY 71 H -0.05 0.15 -0.61 -0.55 8.43 7.38 1hcpA15 GLY 71 HA2 -0.01 0.05 0.30 -0.51 4.01 3.85 1hcpA15 GLY 71 HA3 -0.04 0.10 0.63 -0.51 4.01 4.19 1hcpA15 MET 72 H -0.06 0.06 0.05 -0.55 8.47 7.96 1hcpA15 MET 72 HA -0.15 0.36 0.72 -0.75 4.52 4.69 1hcpA15 MET 72 HB2 -0.25 -0.12 0.01 -0.04 2.15 1.75 1hcpA15 MET 72 HB3 -0.69 0.05 0.03 -0.04 2.03 1.37 1hcpA15 MET 72 HG2 -0.51 -0.04 -0.14 -0.04 2.63 1.90 1hcpA15 MET 72 HG3 -0.30 0.06 0.06 -0.04 2.56 2.33 1hcpA15 MET 72 HE3 -0.91 -0.03 -0.08 -0.04 2.10 1.04 1hcpA15 MET 73 H 0.23 0.18 -0.01 -0.55 8.47 8.32 1hcpA15 MET 73 HA 0.33 -0.05 0.41 -0.75 4.52 4.45 1hcpA15 MET 73 HB2 0.10 -0.15 0.00 -0.04 2.15 2.06 1hcpA15 MET 73 HB3 0.10 0.25 0.21 -0.04 2.03 2.54 1hcpA15 MET 73 HG2 0.10 -0.01 -0.14 -0.04 2.63 2.55 1hcpA15 MET 73 HG3 0.06 -0.06 -0.10 -0.04 2.56 2.41 1hcpA15 MET 73 HE3 0.02 -0.02 -0.06 -0.04 2.10 1.99 1hcpA15 LYS 74 H 0.27 0.14 0.10 -0.55 8.42 8.38 1hcpA15 LYS 74 HA 0.22 0.05 0.35 -0.75 4.32 4.18 1hcpA15 LYS 74 HB2 -0.02 0.08 -0.01 -0.04 1.87 1.88 1hcpA15 LYS 74 HB3 -0.10 0.04 0.12 -0.04 1.79 1.82 1hcpA15 LYS 74 HG2 0.05 -0.07 0.12 -0.04 1.46 1.52 1hcpA15 LYS 74 HG3 0.03 -0.15 -0.01 -0.04 1.46 1.29 1hcpA15 LYS 74 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.64 1hcpA15 LYS 74 HD3 -0.07 0.08 0.02 -0.04 1.68 1.67 1hcpA15 LYS 74 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 1hcpA15 LYS 74 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 1hcpA15 GLY 75 H 0.08 -0.09 -0.55 -0.55 8.43 7.32 1hcpA15 GLY 75 HA2 0.03 0.12 0.18 -0.51 4.01 3.84 1hcpA15 GLY 75 HA3 0.01 0.11 0.31 -0.51 4.01 3.93