============================================================================= 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 -4.110 -12.894 -12.747 -99.200 -91.000 TYR 13 0.840 -4.542 -16.460 -8.896 -99.200 -91.000 TYR 17 0.840 -14.787 -5.441 -10.596 -99.200 -91.000 HIS 18 0.900 -12.683 -5.332 -3.218 -99.200 -91.000 TYR 19 0.840 -12.842 1.931 -3.788 -99.200 -91.000 TRP 22 1.040 -11.632 -8.711 -11.777 -99.200 -91.000 TRP6 22 1.020 -13.156 -9.938 -10.539 -99.200 -91.000 PHE 30 1.000 -1.213 2.453 0.668 -99.200 -91.000 PHE 31 1.000 -7.347 3.913 -4.040 -99.200 -91.000 HIS 38 0.900 0.050 18.792 -3.183 -99.200 -91.000 TYR 41 0.840 0.171 8.950 0.147 -99.200 -91.000 TYR 68 0.840 -4.971 8.002 -6.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA9 MET 1 HA 0.01 -0.07 0.15 -0.75 4.52 3.85 1hcpA9 MET 1 HB2 0.00 0.08 0.00 -0.04 2.15 2.20 1hcpA9 MET 1 HB3 0.00 -0.15 0.14 -0.04 2.03 1.97 1hcpA9 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.63 1hcpA9 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1hcpA9 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1hcpA9 LYS 2 H 0.00 0.00 0.08 -0.55 8.42 7.95 1hcpA9 LYS 2 HA 0.01 0.10 0.48 -0.75 4.32 4.16 1hcpA9 LYS 2 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 1hcpA9 LYS 2 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 1hcpA9 LYS 2 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1hcpA9 LYS 2 HG3 0.01 -0.06 0.05 -0.04 1.46 1.43 1hcpA9 LYS 2 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1hcpA9 LYS 2 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1hcpA9 LYS 2 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1hcpA9 LYS 2 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1hcpA9 GLU 3 H -0.01 0.18 0.15 -0.55 8.60 8.37 1hcpA9 GLU 3 HA -0.03 0.11 0.61 -0.75 4.29 4.24 1hcpA9 GLU 3 HB2 0.06 0.04 -0.03 -0.04 2.09 2.12 1hcpA9 GLU 3 HB3 0.04 -0.15 0.14 -0.04 1.99 1.99 1hcpA9 GLU 3 HG2 0.01 0.16 -0.13 -0.04 2.34 2.34 1hcpA9 GLU 3 HG3 0.02 0.07 -0.54 -0.04 2.34 1.85 1hcpA9 THR 4 H -0.03 0.09 0.12 -0.55 8.28 7.91 1hcpA9 THR 4 HA -0.29 -0.04 0.38 -0.75 4.39 3.69 1hcpA9 THR 4 HB 0.13 -0.02 0.09 -0.04 4.32 4.48 1hcpA9 THR 4 HG23 -0.12 0.06 -0.01 -0.04 1.22 1.11 1hcpA9 ARG 5 H -0.65 0.01 0.19 -0.55 8.46 7.46 1hcpA9 ARG 5 HA -0.65 0.22 0.76 -0.75 4.34 3.91 1hcpA9 ARG 5 HB2 -0.82 -0.07 0.03 -0.04 1.90 1.00 1hcpA9 ARG 5 HB3 -0.08 -0.00 0.18 -0.04 1.80 1.86 1hcpA9 ARG 5 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 1hcpA9 ARG 5 HG3 -0.20 0.16 -0.00 -0.04 1.67 1.58 1hcpA9 ARG 5 HD2 -0.39 0.00 0.04 -0.04 3.22 2.83 1hcpA9 ARG 5 HD3 -0.97 -0.05 0.10 -0.04 3.22 2.26 1hcpA9 TYR 6 H -0.11 0.25 0.15 -0.55 8.29 8.02 1hcpA9 TYR 6 HA -0.04 -0.04 0.47 -0.75 4.56 4.20 1hcpA9 TYR 6 HB2 -0.10 0.13 -0.24 -0.04 3.06 2.82 1hcpA9 TYR 6 HB3 -0.20 -0.27 -0.21 -0.04 2.98 2.25 1hcpA9 TYR 6 HD2 -0.37 -0.09 -0.13 -0.04 7.15 6.52 1hcpA9 TYR 6 HE2 -0.14 -0.05 -0.09 -0.04 6.85 6.53 1hcpA9 CYS 7 H 0.14 0.49 0.12 -0.55 8.50 8.70 1hcpA9 CYS 7 HA 0.13 0.15 0.69 -0.75 4.58 4.79 1hcpA9 CYS 7 HB2 0.08 0.05 0.23 -0.04 2.97 3.30 1hcpA9 CYS 7 HB3 0.04 0.14 -0.04 -0.04 2.97 3.08 1hcpA9 ALA 8 H 0.09 0.24 0.31 -0.55 8.40 8.50 1hcpA9 ALA 8 HA 0.06 0.12 0.33 -0.75 4.34 4.09 1hcpA9 ALA 8 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1hcpA9 VAL 9 H 0.02 -0.36 -1.20 -0.55 8.24 6.15 1hcpA9 VAL 9 HA -0.03 0.31 0.80 -0.75 4.13 4.45 1hcpA9 VAL 9 HB -0.03 -0.26 0.02 -0.04 2.12 1.82 1hcpA9 VAL 9 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.67 1hcpA9 VAL 9 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.60 1hcpA9 CYS 10 H -0.00 -0.24 0.01 -0.55 8.50 7.72 1hcpA9 CYS 10 HA -0.03 0.36 0.70 -0.75 4.58 4.85 1hcpA9 CYS 10 HB2 -0.04 0.06 -0.23 -0.04 2.97 2.72 1hcpA9 CYS 10 HB3 -0.06 -0.05 -0.49 -0.04 2.97 2.33 1hcpA9 ASN 11 H 0.01 -0.15 0.12 -0.55 8.53 7.97 1hcpA9 ASN 11 HA -0.00 0.14 0.43 -0.75 4.76 4.58 1hcpA9 ASN 11 HB2 0.03 0.08 0.12 -0.04 2.88 3.07 1hcpA9 ASN 11 HB3 0.05 -0.16 0.24 -0.04 2.79 2.87 1hcpA9 ASN 11 HD21 0.02 0.06 -0.07 -0.04 7.03 6.99 1hcpA9 ASN 11 HD22 0.05 0.01 -0.11 -0.04 7.74 7.65 1hcpA9 ASP 12 H 0.05 0.06 0.03 -0.55 8.40 8.00 1hcpA9 ASP 12 HA -0.06 0.20 0.40 -0.75 4.63 4.41 1hcpA9 ASP 12 HB2 -0.09 0.25 -0.28 -0.04 2.71 2.55 1hcpA9 ASP 12 HB3 0.03 -0.00 0.03 -0.04 2.70 2.71 1hcpA9 TYR 13 H -0.22 0.20 0.10 -0.55 8.29 7.81 1hcpA9 TYR 13 HA 0.15 0.12 0.44 -0.75 4.56 4.52 1hcpA9 TYR 13 HB2 0.06 -0.04 0.14 -0.04 3.06 3.18 1hcpA9 TYR 13 HB3 0.04 0.10 0.05 -0.04 2.98 3.13 1hcpA9 TYR 13 HD2 0.07 0.01 0.06 -0.04 7.15 7.25 1hcpA9 TYR 13 HE2 0.09 0.01 0.01 -0.04 6.85 6.92 1hcpA9 ALA 14 H 0.18 0.09 0.17 -0.55 8.40 8.29 1hcpA9 ALA 14 HA 0.18 -0.13 0.28 -0.75 4.34 3.92 1hcpA9 ALA 14 HB3 0.31 0.14 -0.39 -0.04 1.41 1.42 1hcpA9 SER 15 H 0.18 -0.03 0.20 -0.55 8.46 8.26 1hcpA9 SER 15 HA 0.12 0.13 0.43 -0.75 4.49 4.42 1hcpA9 SER 15 HB2 0.11 -0.05 0.18 -0.04 3.95 4.16 1hcpA9 SER 15 HB3 0.17 -0.05 0.15 -0.04 3.93 4.15 1hcpA9 GLY 16 H 0.17 0.03 -0.44 -0.55 8.43 7.65 1hcpA9 GLY 16 HA2 0.32 0.03 0.25 -0.51 4.01 4.10 1hcpA9 GLY 16 HA3 0.04 0.15 0.49 -0.51 4.01 4.18 1hcpA9 TYR 17 H -0.09 0.11 0.12 -0.55 8.29 7.87 1hcpA9 TYR 17 HA -0.69 0.22 0.61 -0.75 4.56 3.95 1hcpA9 TYR 17 HB2 -0.68 -0.03 0.11 -0.04 3.06 2.42 1hcpA9 TYR 17 HB3 -0.39 0.08 -0.06 -0.04 2.98 2.57 1hcpA9 TYR 17 HD2 -1.42 -0.00 -0.20 -0.04 7.15 5.48 1hcpA9 TYR 17 HE2 -0.78 0.02 -0.21 -0.04 6.85 5.83 1hcpA9 HIS 18 H -0.76 0.04 0.16 -0.55 8.41 7.31 1hcpA9 HIS 18 HA -0.20 0.23 0.72 -0.75 4.63 4.62 1hcpA9 HIS 18 HB2 -0.31 -0.19 0.17 -0.04 3.26 2.89 1hcpA9 HIS 18 HB3 -0.48 0.08 0.09 -0.04 3.20 2.84 1hcpA9 HIS 18 HD2 -0.10 -0.20 -0.10 -0.04 6.97 6.53 1hcpA9 HIS 18 HE1 -0.01 -0.07 -0.12 -0.04 7.75 7.51 1hcpA9 TYR 19 H -0.20 0.04 0.14 -0.55 8.29 7.73 1hcpA9 TYR 19 HA -0.01 0.20 0.54 -0.75 4.56 4.54 1hcpA9 TYR 19 HB2 -0.04 -0.22 -0.01 -0.04 3.06 2.75 1hcpA9 TYR 19 HB3 0.01 0.37 -0.16 -0.04 2.98 3.16 1hcpA9 TYR 19 HD2 0.11 -0.00 -0.03 -0.04 7.15 7.18 1hcpA9 TYR 19 HE2 0.20 -0.02 -0.01 -0.04 6.85 6.98 1hcpA9 GLY 20 H -0.36 -0.35 0.00 -0.55 8.43 7.18 1hcpA9 GLY 20 HA2 -0.21 0.04 0.23 -0.51 4.01 3.56 1hcpA9 GLY 20 HA3 -0.09 0.24 0.53 -0.51 4.01 4.19 1hcpA9 VAL 21 H -1.00 -0.23 0.22 -0.55 8.24 6.68 1hcpA9 VAL 21 HA -0.34 0.25 0.63 -0.75 4.13 3.92 1hcpA9 VAL 21 HB -0.06 -0.09 0.02 -0.04 2.12 1.94 1hcpA9 VAL 21 HG13 -0.05 0.12 -0.12 -0.04 0.97 0.88 1hcpA9 VAL 21 HG23 -0.17 -0.04 -0.16 -0.04 0.95 0.53 1hcpA9 TRP 22 H 0.12 0.27 0.07 -0.55 7.97 7.88 1hcpA9 TRP 22 HA 0.05 0.20 0.66 -0.75 4.62 4.76 1hcpA9 TRP 22 HB2 0.02 0.08 0.16 -0.04 3.23 3.46 1hcpA9 TRP 22 HB3 0.03 -0.04 -0.06 -0.04 3.23 3.13 1hcpA9 TRP 22 HD1 0.08 0.05 0.04 -0.04 7.22 7.35 1hcpA9 TRP 22 HE1 -0.02 0.07 -0.04 -0.04 10.20 10.16 1hcpA9 TRP 22 HE3 0.07 -0.02 -0.21 -0.04 7.59 7.39 1hcpA9 TRP 22 HZ2 -0.20 0.04 -0.05 -0.04 7.44 7.19 1hcpA9 TRP 22 HZ3 0.01 -0.01 -0.09 -0.04 7.13 7.00 1hcpA9 TRP 22 HH2 -0.09 0.03 -0.03 -0.04 7.19 7.06 1hcpA9 SER 23 H -0.02 0.37 -0.05 -0.55 8.46 8.21 1hcpA9 SER 23 HA 0.11 -0.02 0.94 -0.75 4.49 4.77 1hcpA9 SER 23 HB2 0.09 0.05 -0.07 -0.04 3.95 3.98 1hcpA9 SER 23 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1hcpA9 CYS 24 H 0.10 0.04 0.23 -0.55 8.50 8.33 1hcpA9 CYS 24 HA 0.16 0.01 0.66 -0.75 4.58 4.66 1hcpA9 CYS 24 HB2 0.09 0.10 0.17 -0.04 2.97 3.28 1hcpA9 CYS 24 HB3 0.09 0.00 0.21 -0.04 2.97 3.23 1hcpA9 GLU 25 H 0.12 0.16 0.24 -0.55 8.60 8.58 1hcpA9 GLU 25 HA -0.10 0.13 0.36 -0.75 4.29 3.92 1hcpA9 GLU 25 HB2 0.06 0.06 0.17 -0.04 2.09 2.34 1hcpA9 GLU 25 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 1hcpA9 GLU 25 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 1hcpA9 GLU 25 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1hcpA9 GLY 26 H 0.05 0.05 -0.09 -0.55 8.43 7.89 1hcpA9 GLY 26 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 1hcpA9 GLY 26 HA3 0.04 0.19 0.38 -0.51 4.01 4.11 1hcpA9 CYS 27 H 0.05 0.08 -0.58 -0.55 8.50 7.51 1hcpA9 CYS 27 HA 0.10 0.13 0.56 -0.75 4.58 4.62 1hcpA9 CYS 27 HB2 0.04 0.08 0.20 -0.04 2.97 3.26 1hcpA9 CYS 27 HB3 0.04 0.05 -0.01 -0.04 2.97 3.01 1hcpA9 LYS 28 H 0.03 0.35 0.06 -0.55 8.42 8.31 1hcpA9 LYS 28 HA 0.25 -0.01 0.27 -0.75 4.32 4.08 1hcpA9 LYS 28 HB2 -0.23 -0.05 0.04 -0.04 1.87 1.60 1hcpA9 LYS 28 HB3 -0.23 0.09 0.01 -0.04 1.79 1.61 1hcpA9 LYS 28 HG2 -0.11 0.03 -0.00 -0.04 1.46 1.34 1hcpA9 LYS 28 HG3 -0.40 -0.05 0.02 -0.04 1.46 0.99 1hcpA9 LYS 28 HD2 -1.04 -0.01 -0.04 -0.04 1.69 0.56 1hcpA9 LYS 28 HD3 -0.39 0.02 -0.07 -0.04 1.68 1.20 1hcpA9 LYS 28 HE2 -1.07 -0.03 -0.05 -0.04 2.99 1.80 1hcpA9 LYS 28 HE3 -0.36 0.05 -0.04 -0.04 2.99 2.61 1hcpA9 ALA 29 H 0.07 0.29 -1.13 -0.55 8.40 7.08 1hcpA9 ALA 29 HA 0.03 0.05 0.52 -0.75 4.34 4.19 1hcpA9 ALA 29 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 1hcpA9 PHE 30 H 0.23 0.45 0.19 -0.55 8.34 8.65 1hcpA9 PHE 30 HA 0.03 0.03 0.46 -0.75 4.62 4.39 1hcpA9 PHE 30 HB2 0.04 0.10 0.20 -0.04 3.15 3.45 1hcpA9 PHE 30 HB3 0.07 -0.05 0.29 -0.04 3.06 3.33 1hcpA9 PHE 30 HD2 0.09 0.01 -0.18 -0.04 7.28 7.16 1hcpA9 PHE 30 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.34 1hcpA9 PHE 30 HZ 0.15 0.05 0.01 -0.04 7.32 7.49 1hcpA9 PHE 31 H 0.49 0.68 -0.04 -0.55 8.34 8.92 1hcpA9 PHE 31 HA 0.17 0.08 0.13 -0.75 4.62 4.24 1hcpA9 PHE 31 HB2 0.16 -0.06 -0.12 -0.04 3.15 3.09 1hcpA9 PHE 31 HB3 0.15 0.01 -0.14 -0.04 3.06 3.03 1hcpA9 PHE 31 HD2 0.10 0.02 -0.11 -0.04 7.28 7.25 1hcpA9 PHE 31 HE2 -0.65 0.04 -0.17 -0.04 7.38 6.56 1hcpA9 PHE 31 HZ 0.10 -0.09 -0.03 -0.04 7.32 7.26 1hcpA9 LYS 32 H 0.11 0.30 -0.73 -0.55 8.42 7.55 1hcpA9 LYS 32 HA -0.19 -0.03 0.41 -0.75 4.32 3.75 1hcpA9 LYS 32 HB2 0.03 0.18 0.30 -0.04 1.87 2.33 1hcpA9 LYS 32 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1hcpA9 LYS 32 HG2 0.14 -0.07 0.06 -0.04 1.46 1.55 1hcpA9 LYS 32 HG3 0.27 -0.05 0.09 -0.04 1.46 1.73 1hcpA9 LYS 32 HD2 0.06 -0.07 -0.01 -0.04 1.69 1.63 1hcpA9 LYS 32 HD3 0.02 0.07 -0.04 -0.04 1.68 1.69 1hcpA9 LYS 32 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1hcpA9 LYS 32 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1hcpA9 ARG 33 H -0.08 0.58 -0.00 -0.55 8.46 8.40 1hcpA9 ARG 33 HA -0.10 0.03 0.52 -0.75 4.34 4.04 1hcpA9 ARG 33 HB2 -0.07 -0.02 0.15 -0.04 1.90 1.93 1hcpA9 ARG 33 HB3 -0.16 0.05 0.08 -0.04 1.80 1.73 1hcpA9 ARG 33 HG2 -0.11 0.01 0.11 -0.04 1.67 1.64 1hcpA9 ARG 33 HG3 -0.07 -0.03 0.10 -0.04 1.67 1.63 1hcpA9 ARG 33 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.08 1hcpA9 ARG 33 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 1hcpA9 SER 34 H -0.25 0.26 -0.69 -0.55 8.46 7.24 1hcpA9 SER 34 HA -0.11 0.10 0.76 -0.75 4.49 4.48 1hcpA9 SER 34 HB2 -0.54 -0.09 -0.21 -0.04 3.95 3.06 1hcpA9 SER 34 HB3 -0.40 -0.10 0.09 -0.04 3.93 3.48 1hcpA9 ILE 35 H -0.28 0.22 -0.19 -0.55 8.25 7.45 1hcpA9 ILE 35 HA -0.43 -0.04 0.43 -0.75 4.18 3.39 1hcpA9 ILE 35 HB -0.17 -0.08 0.19 -0.04 1.89 1.79 1hcpA9 ILE 35 HG12 -0.43 0.31 0.35 -0.04 1.49 1.68 1hcpA9 ILE 35 HG13 -0.35 -0.11 0.13 -0.04 1.21 0.84 1hcpA9 ILE 35 HG23 -0.07 -0.05 0.07 -0.04 0.93 0.83 1hcpA9 ILE 35 HD13 -1.73 -0.12 -0.11 -0.04 0.88 -1.12 1hcpA9 GLN 36 H -0.03 -0.01 0.04 -0.55 8.47 7.93 1hcpA9 GLN 36 HA 0.01 -0.10 0.32 -0.75 4.36 3.84 1hcpA9 GLN 36 HB2 0.01 0.29 -0.20 -0.04 2.15 2.20 1hcpA9 GLN 36 HB3 0.02 -0.08 -0.13 -0.04 2.02 1.79 1hcpA9 GLN 36 HG2 -0.02 -0.05 -0.54 -0.04 2.40 1.74 1hcpA9 GLN 36 HG3 0.02 0.03 -0.21 -0.04 2.39 2.19 1hcpA9 GLN 36 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1hcpA9 GLN 36 HE22 -0.04 0.05 -0.05 -0.04 7.69 7.61 1hcpA9 GLY 37 H 0.00 0.02 0.00 -0.55 8.43 7.91 1hcpA9 GLY 37 HA2 0.01 0.25 0.79 -0.51 4.01 4.55 1hcpA9 GLY 37 HA3 -0.06 -0.05 0.33 -0.51 4.01 3.72 1hcpA9 HIS 38 H 0.07 0.06 0.09 -0.55 8.41 8.09 1hcpA9 HIS 38 HA -0.01 0.12 0.48 -0.75 4.63 4.46 1hcpA9 HIS 38 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.34 1hcpA9 HIS 38 HB3 -0.01 -0.02 0.24 -0.04 3.20 3.37 1hcpA9 HIS 38 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 1hcpA9 HIS 38 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 1hcpA9 ASN 39 H -0.10 0.57 0.33 -0.55 8.53 8.78 1hcpA9 ASN 39 HA 0.08 0.09 0.72 -0.75 4.76 4.90 1hcpA9 ASN 39 HB2 0.07 -0.08 -0.41 -0.04 2.88 2.42 1hcpA9 ASN 39 HB3 0.10 0.12 -0.22 -0.04 2.79 2.75 1hcpA9 ASN 39 HD21 0.09 -0.02 -0.01 -0.04 7.03 7.06 1hcpA9 ASN 39 HD22 0.10 -0.02 -0.07 -0.04 7.74 7.71 1hcpA9 ASP 40 H 0.12 0.12 0.09 -0.55 8.40 8.18 1hcpA9 ASP 40 HA 0.07 0.07 0.58 -0.75 4.63 4.60 1hcpA9 ASP 40 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 1hcpA9 ASP 40 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1hcpA9 TYR 41 H 0.17 0.26 0.31 -0.55 8.29 8.48 1hcpA9 TYR 41 HA 0.03 0.09 0.82 -0.75 4.56 4.74 1hcpA9 TYR 41 HB2 0.03 0.11 0.06 -0.04 3.06 3.22 1hcpA9 TYR 41 HB3 0.06 -0.12 0.01 -0.04 2.98 2.89 1hcpA9 TYR 41 HD2 0.07 -0.17 -0.54 -0.04 7.15 6.47 1hcpA9 TYR 41 HE2 0.03 -0.08 -0.05 -0.04 6.85 6.72 1hcpA9 MET 42 H 0.03 0.07 0.09 -0.55 8.47 8.11 1hcpA9 MET 42 HA 0.03 0.13 0.32 -0.75 4.52 4.25 1hcpA9 MET 42 HB2 0.03 0.04 0.17 -0.04 2.15 2.35 1hcpA9 MET 42 HB3 0.05 -0.15 0.09 -0.04 2.03 1.98 1hcpA9 MET 42 HG2 0.01 0.11 0.09 -0.04 2.63 2.80 1hcpA9 MET 42 HG3 0.02 -0.00 0.11 -0.04 2.56 2.64 1hcpA9 MET 42 HE3 0.01 0.03 0.04 -0.04 2.10 2.13 1hcpA9 CYS 43 H 0.04 0.07 0.14 -0.55 8.50 8.19 1hcpA9 CYS 43 HA 0.03 0.07 0.39 -0.75 4.58 4.31 1hcpA9 CYS 43 HB2 0.04 -0.12 -0.02 -0.04 2.97 2.83 1hcpA9 CYS 43 HB3 0.06 0.17 0.10 -0.04 2.97 3.25 1hcpA9 PRO 44 HA 0.03 0.24 0.41 -0.51 4.44 4.60 1hcpA9 PRO 44 HB2 0.02 0.03 0.17 -0.04 2.28 2.46 1hcpA9 PRO 44 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1hcpA9 PRO 44 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 1hcpA9 PRO 44 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 1hcpA9 PRO 44 HD2 0.02 0.06 0.09 -0.04 3.68 3.81 1hcpA9 PRO 44 HD3 0.03 -0.02 -0.04 -0.04 3.65 3.57 1hcpA9 ALA 45 H 0.03 0.09 -0.91 -0.55 8.40 7.06 1hcpA9 ALA 45 HA 0.01 0.17 0.56 -0.75 4.34 4.33 1hcpA9 ALA 45 HB3 0.01 -0.01 -0.19 -0.04 1.41 1.19 1hcpA9 THR 46 H 0.03 -0.17 0.02 -0.55 8.28 7.61 1hcpA9 THR 46 HA 0.03 -0.08 0.40 -0.75 4.39 3.99 1hcpA9 THR 46 HB 0.02 0.17 -0.43 -0.04 4.32 4.05 1hcpA9 THR 46 HG23 0.02 -0.02 0.10 -0.04 1.22 1.28 1hcpA9 ASN 47 H 0.02 0.00 -0.10 -0.55 8.53 7.90 1hcpA9 ASN 47 HA 0.01 0.25 0.60 -0.75 4.76 4.87 1hcpA9 ASN 47 HB2 0.01 -0.10 -0.02 -0.04 2.88 2.73 1hcpA9 ASN 47 HB3 0.01 0.07 0.15 -0.04 2.79 2.97 1hcpA9 ASN 47 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1hcpA9 ASN 47 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 1hcpA9 GLN 48 H 0.01 -0.03 -0.77 -0.55 8.47 7.14 1hcpA9 GLN 48 HA 0.01 -0.05 0.33 -0.75 4.36 3.90 1hcpA9 GLN 48 HB2 0.01 0.02 -0.20 -0.04 2.15 1.94 1hcpA9 GLN 48 HB3 0.00 0.17 0.13 -0.04 2.02 2.29 1hcpA9 GLN 48 HG2 0.00 0.00 -0.19 -0.04 2.40 2.18 1hcpA9 GLN 48 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 1hcpA9 GLN 48 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1hcpA9 GLN 48 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1hcpA9 CYS 49 H 0.00 0.10 0.09 -0.55 8.50 8.14 1hcpA9 CYS 49 HA -0.00 0.24 0.84 -0.75 4.58 4.90 1hcpA9 CYS 49 HB2 -0.00 -0.04 -0.06 -0.04 2.97 2.82 1hcpA9 CYS 49 HB3 -0.00 0.03 0.06 -0.04 2.97 3.01 1hcpA9 THR 50 H -0.01 0.12 0.12 -0.55 8.28 7.96 1hcpA9 THR 50 HA -0.02 0.11 0.47 -0.75 4.39 4.19 1hcpA9 THR 50 HB -0.01 -0.06 0.11 -0.04 4.32 4.31 1hcpA9 THR 50 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1hcpA9 ILE 51 H -0.03 0.25 0.23 -0.55 8.25 8.16 1hcpA9 ILE 51 HA -0.04 -0.02 0.83 -0.75 4.18 4.20 1hcpA9 ILE 51 HB -0.04 0.09 0.06 -0.04 1.89 1.96 1hcpA9 ILE 51 HG12 -0.05 -0.05 -0.19 -0.04 1.49 1.16 1hcpA9 ILE 51 HG13 -0.07 -0.00 -0.31 -0.04 1.21 0.79 1hcpA9 ILE 51 HG23 -0.06 0.04 -0.13 -0.04 0.93 0.74 1hcpA9 ILE 51 HD13 -0.11 -0.04 -0.19 -0.04 0.88 0.49 1hcpA9 ASP 52 H -0.04 0.02 -0.04 -0.55 8.40 7.80 1hcpA9 ASP 52 HA -0.03 0.36 0.62 -0.75 4.63 4.82 1hcpA9 ASP 52 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.61 1hcpA9 ASP 52 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1hcpA9 LYS 53 H -0.02 0.15 0.06 -0.55 8.42 8.06 1hcpA9 LYS 53 HA -0.01 0.07 0.31 -0.75 4.32 3.93 1hcpA9 LYS 53 HB2 -0.03 0.14 -0.51 -0.04 1.87 1.43 1hcpA9 LYS 53 HB3 -0.01 -0.37 0.13 -0.04 1.79 1.50 1hcpA9 LYS 53 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.36 1hcpA9 LYS 53 HG3 -0.01 0.05 0.05 -0.04 1.46 1.52 1hcpA9 LYS 53 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1hcpA9 LYS 53 HD3 -0.02 -0.09 -0.28 -0.04 1.68 1.24 1hcpA9 LYS 53 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.00 1hcpA9 LYS 53 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1hcpA9 ASN 54 H 0.00 -0.14 0.18 -0.55 8.53 8.02 1hcpA9 ASN 54 HA 0.00 0.17 0.68 -0.75 4.76 4.85 1hcpA9 ASN 54 HB2 0.02 0.04 -0.18 -0.04 2.88 2.72 1hcpA9 ASN 54 HB3 0.02 0.03 -0.02 -0.04 2.79 2.77 1hcpA9 ASN 54 HD21 0.03 0.08 -0.07 -0.04 7.03 7.03 1hcpA9 ASN 54 HD22 0.04 -0.12 0.06 -0.04 7.74 7.68 1hcpA9 ARG 55 H 0.01 -0.25 0.13 -0.55 8.46 7.79 1hcpA9 ARG 55 HA 0.04 0.24 0.74 -0.75 4.34 4.61 1hcpA9 ARG 55 HB2 0.01 -0.16 0.24 -0.04 1.90 1.96 1hcpA9 ARG 55 HB3 0.03 0.14 0.09 -0.04 1.80 2.02 1hcpA9 ARG 55 HG2 0.02 0.11 0.00 -0.04 1.67 1.76 1hcpA9 ARG 55 HG3 0.02 -0.11 -0.05 -0.04 1.67 1.49 1hcpA9 ARG 55 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 1hcpA9 ARG 55 HD3 0.01 -0.05 0.04 -0.04 3.22 3.19 1hcpA9 ARG 56 H 0.02 0.03 0.10 -0.55 8.46 8.05 1hcpA9 ARG 56 HA -0.02 0.08 0.29 -0.75 4.34 3.94 1hcpA9 ARG 56 HB2 0.11 -0.01 0.22 -0.04 1.90 2.19 1hcpA9 ARG 56 HB3 0.18 0.26 0.10 -0.04 1.80 2.29 1hcpA9 ARG 56 HG2 0.06 -0.10 -0.45 -0.04 1.67 1.15 1hcpA9 ARG 56 HG3 0.04 -0.00 -0.12 -0.04 1.67 1.55 1hcpA9 ARG 56 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 1hcpA9 ARG 56 HD3 0.10 0.07 -0.05 -0.04 3.22 3.30 1hcpA9 LYS 57 H -0.01 0.02 0.04 -0.55 8.42 7.93 1hcpA9 LYS 57 HA 0.01 0.27 0.81 -0.75 4.32 4.66 1hcpA9 LYS 57 HB2 0.00 -0.12 0.12 -0.04 1.87 1.83 1hcpA9 LYS 57 HB3 -0.00 0.01 0.19 -0.04 1.79 1.95 1hcpA9 LYS 57 HG2 0.01 0.05 0.07 -0.04 1.46 1.54 1hcpA9 LYS 57 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1hcpA9 LYS 57 HD2 -0.00 -0.02 0.14 -0.04 1.69 1.77 1hcpA9 LYS 57 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 1hcpA9 LYS 57 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1hcpA9 LYS 57 HE3 0.00 0.03 0.03 -0.04 2.99 3.00 1hcpA9 SER 58 H -0.01 0.18 -0.52 -0.55 8.46 7.56 1hcpA9 SER 58 HA -0.01 0.23 0.58 -0.75 4.49 4.53 1hcpA9 SER 58 HB2 -0.05 0.03 -0.17 -0.04 3.95 3.72 1hcpA9 SER 58 HB3 -0.03 0.07 0.11 -0.04 3.93 4.04 1hcpA9 CYS 59 H -0.02 0.26 0.04 -0.55 8.50 8.23 1hcpA9 CYS 59 HA 0.00 0.11 0.52 -0.75 4.58 4.46 1hcpA9 CYS 59 HB2 -0.00 0.12 0.12 -0.04 2.97 3.16 1hcpA9 CYS 59 HB3 -0.01 0.05 0.16 -0.04 2.97 3.13 1hcpA9 GLN 60 H 0.01 0.71 0.33 -0.55 8.47 8.97 1hcpA9 GLN 60 HA -0.13 0.04 0.25 -0.75 4.36 3.77 1hcpA9 GLN 60 HB2 0.07 -0.06 0.17 -0.04 2.15 2.30 1hcpA9 GLN 60 HB3 0.28 0.08 0.02 -0.04 2.02 2.37 1hcpA9 GLN 60 HG2 0.18 -0.00 0.09 -0.04 2.40 2.63 1hcpA9 GLN 60 HG3 0.04 0.04 0.09 -0.04 2.39 2.51 1hcpA9 GLN 60 HE21 0.19 -0.00 0.06 -0.04 6.97 7.17 1hcpA9 GLN 60 HE22 0.04 0.01 0.05 -0.04 7.69 7.76 1hcpA9 ALA 61 H 0.08 -0.01 -0.43 -0.55 8.40 7.50 1hcpA9 ALA 61 HA 0.42 0.18 0.47 -0.75 4.34 4.66 1hcpA9 ALA 61 HB3 0.15 -0.02 -0.22 -0.04 1.41 1.28 1hcpA9 CYS 62 H 0.04 0.15 -0.10 -0.55 8.50 8.04 1hcpA9 CYS 62 HA 0.04 0.07 0.43 -0.75 4.58 4.37 1hcpA9 CYS 62 HB2 -0.00 0.05 0.10 -0.04 2.97 3.08 1hcpA9 CYS 62 HB3 -0.01 0.12 -0.01 -0.04 2.97 3.02 1hcpA9 ARG 63 H -0.05 0.27 -0.62 -0.55 8.46 7.50 1hcpA9 ARG 63 HA -0.13 0.08 0.32 -0.75 4.34 3.86 1hcpA9 ARG 63 HB2 -0.37 -0.07 -0.07 -0.04 1.90 1.35 1hcpA9 ARG 63 HB3 -0.80 0.17 0.06 -0.04 1.80 1.19 1hcpA9 ARG 63 HG2 -0.41 -0.02 -0.21 -0.04 1.67 0.98 1hcpA9 ARG 63 HG3 -0.26 -0.00 -0.12 -0.04 1.67 1.25 1hcpA9 ARG 63 HD2 -0.51 -0.07 -0.16 -0.04 3.22 2.44 1hcpA9 ARG 63 HD3 -1.50 0.05 -0.07 -0.04 3.22 1.66 1hcpA9 LEU 64 H 0.14 0.38 -0.10 -0.55 8.37 8.24 1hcpA9 LEU 64 HA 0.24 0.01 0.35 -0.75 4.35 4.19 1hcpA9 LEU 64 HB2 0.53 0.05 0.17 -0.04 1.64 2.35 1hcpA9 LEU 64 HB3 0.15 -0.01 0.26 -0.04 1.64 2.01 1hcpA9 LEU 64 HG -0.20 -0.13 -0.25 -0.04 1.64 1.02 1hcpA9 LEU 64 HD13 -0.14 0.01 0.04 -0.04 0.93 0.79 1hcpA9 LEU 64 HD23 -0.65 0.09 0.12 -0.04 0.89 0.40 1hcpA9 ARG 65 H 0.08 0.47 0.01 -0.55 8.46 8.46 1hcpA9 ARG 65 HA 0.20 0.04 0.39 -0.75 4.34 4.22 1hcpA9 ARG 65 HB2 0.08 0.06 0.13 -0.04 1.90 2.12 1hcpA9 ARG 65 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 1hcpA9 ARG 65 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.65 1hcpA9 ARG 65 HG3 0.07 -0.01 -0.13 -0.04 1.67 1.56 1hcpA9 ARG 65 HD2 0.13 0.01 0.06 -0.04 3.22 3.37 1hcpA9 ARG 65 HD3 0.05 0.02 0.01 -0.04 3.22 3.27 1hcpA9 LYS 66 H 0.00 0.60 -0.45 -0.55 8.42 8.02 1hcpA9 LYS 66 HA 0.00 0.00 0.52 -0.75 4.32 4.09 1hcpA9 LYS 66 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.93 1hcpA9 LYS 66 HB3 -0.05 0.04 0.17 -0.04 1.79 1.91 1hcpA9 LYS 66 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1hcpA9 LYS 66 HG3 -0.02 -0.05 0.15 -0.04 1.46 1.51 1hcpA9 LYS 66 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.58 1hcpA9 LYS 66 HD3 -0.04 0.09 0.09 -0.04 1.68 1.77 1hcpA9 LYS 66 HE2 -0.02 0.06 0.06 -0.04 2.99 3.05 1hcpA9 LYS 66 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.89 1hcpA9 CYS 67 H -0.08 0.54 -0.28 -0.55 8.50 8.13 1hcpA9 CYS 67 HA -0.22 -0.04 0.48 -0.75 4.58 4.05 1hcpA9 CYS 67 HB2 -0.12 0.21 0.26 -0.04 2.97 3.28 1hcpA9 CYS 67 HB3 -0.82 -0.06 -0.04 -0.04 2.97 2.00 1hcpA9 TYR 68 H -0.06 0.67 -0.05 -0.55 8.29 8.29 1hcpA9 TYR 68 HA -0.05 -0.09 0.57 -0.75 4.56 4.23 1hcpA9 TYR 68 HB2 0.02 0.14 0.13 -0.04 3.06 3.32 1hcpA9 TYR 68 HB3 0.02 -0.02 0.01 -0.04 2.98 2.94 1hcpA9 TYR 68 HD2 0.11 -0.08 -0.05 -0.04 7.15 7.09 1hcpA9 TYR 68 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1hcpA9 GLU 69 H 0.06 0.50 -0.32 -0.55 8.60 8.30 1hcpA9 GLU 69 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1hcpA9 GLU 69 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 1hcpA9 GLU 69 HB3 0.00 0.22 0.14 -0.04 1.99 2.32 1hcpA9 GLU 69 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1hcpA9 GLU 69 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1hcpA9 VAL 70 H -0.03 0.27 -0.64 -0.55 8.24 7.29 1hcpA9 VAL 70 HA -0.01 0.05 0.38 -0.75 4.13 3.81 1hcpA9 VAL 70 HB -0.12 0.14 0.04 -0.04 2.12 2.13 1hcpA9 VAL 70 HG13 -0.04 -0.05 -0.11 -0.04 0.97 0.73 1hcpA9 VAL 70 HG23 -0.06 0.04 -0.00 -0.04 0.95 0.88 1hcpA9 GLY 71 H 0.02 0.30 -0.87 -0.55 8.43 7.33 1hcpA9 GLY 71 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1hcpA9 GLY 71 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 1hcpA9 MET 72 H -0.04 0.13 -0.13 -0.55 8.47 7.88 1hcpA9 MET 72 HA 0.00 0.13 0.34 -0.75 4.52 4.25 1hcpA9 MET 72 HB2 -0.25 0.12 0.03 -0.04 2.15 2.00 1hcpA9 MET 72 HB3 0.03 -0.01 -0.20 -0.04 2.03 1.81 1hcpA9 MET 72 HG2 0.03 0.00 -0.16 -0.04 2.63 2.46 1hcpA9 MET 72 HG3 -0.07 0.06 -0.17 -0.04 2.56 2.33 1hcpA9 MET 72 HE3 -0.27 0.02 -0.09 -0.04 2.10 1.72 1hcpA9 MET 73 H 0.09 0.00 -0.06 -0.55 8.47 7.95 1hcpA9 MET 73 HA 0.31 -0.08 0.33 -0.75 4.52 4.32 1hcpA9 MET 73 HB2 0.01 0.25 0.12 -0.04 2.15 2.48 1hcpA9 MET 73 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.97 1hcpA9 MET 73 HG2 0.11 -0.06 -0.17 -0.04 2.63 2.47 1hcpA9 MET 73 HG3 0.05 0.07 -0.93 -0.04 2.56 1.71 1hcpA9 MET 73 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 1hcpA9 LYS 74 H -0.05 0.09 0.06 -0.55 8.42 7.96 1hcpA9 LYS 74 HA -1.87 -0.02 0.28 -0.75 4.32 1.96 1hcpA9 LYS 74 HB2 -0.27 0.02 0.03 -0.04 1.87 1.62 1hcpA9 LYS 74 HB3 -0.35 -0.01 0.13 -0.04 1.79 1.51 1hcpA9 LYS 74 HG2 -0.13 -0.11 0.04 -0.04 1.46 1.22 1hcpA9 LYS 74 HG3 -0.12 0.08 -0.18 -0.04 1.46 1.19 1hcpA9 LYS 74 HD2 -0.11 0.02 0.01 -0.04 1.69 1.57 1hcpA9 LYS 74 HD3 -0.12 -0.05 0.04 -0.04 1.68 1.51 1hcpA9 LYS 74 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 1hcpA9 LYS 74 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1hcpA9 GLY 75 H -0.14 0.10 -0.43 -0.55 8.43 7.41 1hcpA9 GLY 75 HA2 -0.02 0.24 0.21 -0.51 4.01 3.93 1hcpA9 GLY 75 HA3 -0.02 0.04 0.20 -0.51 4.01 3.72