============================================================================= 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 -4.897 -12.734 -13.240 -99.200 -91.000 TYR 13 0.840 -4.454 -16.223 -9.264 -99.200 -91.000 TYR 17 0.840 -14.918 -4.911 -10.116 -99.200 -91.000 HIS 18 0.900 -12.404 -5.352 -2.948 -99.200 -91.000 TYR 19 0.840 -12.894 1.613 -3.695 -99.200 -91.000 TRP 22 1.040 -11.922 -8.326 -11.554 -99.200 -91.000 TRP6 22 1.020 -13.353 -9.675 -10.322 -99.200 -91.000 PHE 30 1.000 -1.223 2.220 0.782 -99.200 -91.000 PHE 31 1.000 -7.334 3.438 -3.950 -99.200 -91.000 HIS 38 0.900 -0.122 17.688 -0.403 -99.200 -91.000 TYR 41 0.840 0.317 8.443 0.628 -99.200 -91.000 TYR 68 0.840 -4.499 7.615 -6.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA21 MET 1 HA 0.03 -0.09 0.19 -0.75 4.52 3.90 1hcpA21 MET 1 HB2 0.11 0.18 0.02 -0.04 2.15 2.42 1hcpA21 MET 1 HB3 0.04 -0.17 0.05 -0.04 2.03 1.91 1hcpA21 MET 1 HG2 0.02 -0.03 0.05 -0.04 2.63 2.63 1hcpA21 MET 1 HG3 0.04 0.03 0.04 -0.04 2.56 2.63 1hcpA21 MET 1 HE3 0.01 0.02 0.01 -0.04 2.10 2.11 1hcpA21 LYS 2 H 0.01 0.07 0.08 -0.55 8.42 8.03 1hcpA21 LYS 2 HA -0.02 0.11 0.38 -0.75 4.32 4.04 1hcpA21 LYS 2 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.81 1hcpA21 LYS 2 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1hcpA21 LYS 2 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 1hcpA21 LYS 2 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1hcpA21 LYS 2 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1hcpA21 LYS 2 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1hcpA21 LYS 2 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1hcpA21 LYS 2 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1hcpA21 GLU 3 H 0.01 -0.02 -0.33 -0.55 8.60 7.72 1hcpA21 GLU 3 HA -0.05 -0.01 0.57 -0.75 4.29 4.05 1hcpA21 GLU 3 HB2 0.04 0.04 0.11 -0.04 2.09 2.25 1hcpA21 GLU 3 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 1hcpA21 GLU 3 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.26 1hcpA21 GLU 3 HG3 0.01 -0.08 0.03 -0.04 2.34 2.25 1hcpA21 THR 4 H -0.14 0.07 0.14 -0.55 8.28 7.80 1hcpA21 THR 4 HA -0.35 -0.11 0.42 -0.75 4.39 3.59 1hcpA21 THR 4 HB 0.13 0.20 -0.03 -0.04 4.32 4.57 1hcpA21 THR 4 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1hcpA21 ARG 5 H -0.79 -0.02 0.11 -0.55 8.46 7.20 1hcpA21 ARG 5 HA -0.82 0.35 0.71 -0.75 4.34 3.83 1hcpA21 ARG 5 HB2 -1.24 -0.10 -0.00 -0.04 1.90 0.51 1hcpA21 ARG 5 HB3 -0.28 -0.01 0.14 -0.04 1.80 1.61 1hcpA21 ARG 5 HG2 -0.33 -0.01 -0.02 -0.04 1.67 1.27 1hcpA21 ARG 5 HG3 -0.40 0.19 -0.21 -0.04 1.67 1.21 1hcpA21 ARG 5 HD2 -1.24 -0.09 0.07 -0.04 3.22 1.92 1hcpA21 ARG 5 HD3 -1.34 -0.01 -0.01 -0.04 3.22 1.81 1hcpA21 TYR 6 H -0.16 0.26 0.13 -0.55 8.29 7.98 1hcpA21 TYR 6 HA -0.04 -0.09 0.35 -0.75 4.56 4.02 1hcpA21 TYR 6 HB2 -0.11 0.15 -0.21 -0.04 3.06 2.85 1hcpA21 TYR 6 HB3 -0.26 -0.29 -0.12 -0.04 2.98 2.27 1hcpA21 TYR 6 HD2 -0.41 -0.10 -0.10 -0.04 7.15 6.49 1hcpA21 TYR 6 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 1hcpA21 CYS 7 H 0.12 0.36 0.13 -0.55 8.50 8.57 1hcpA21 CYS 7 HA 0.11 0.12 0.63 -0.75 4.58 4.69 1hcpA21 CYS 7 HB2 0.08 0.03 0.22 -0.04 2.97 3.25 1hcpA21 CYS 7 HB3 0.04 0.16 -0.19 -0.04 2.97 2.93 1hcpA21 ALA 8 H 0.07 0.13 0.22 -0.55 8.40 8.28 1hcpA21 ALA 8 HA 0.06 0.18 0.37 -0.75 4.34 4.19 1hcpA21 ALA 8 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1hcpA21 VAL 9 H 0.01 -0.28 -0.92 -0.55 8.24 6.50 1hcpA21 VAL 9 HA -0.03 0.35 0.81 -0.75 4.13 4.51 1hcpA21 VAL 9 HB -0.04 -0.29 0.02 -0.04 2.12 1.76 1hcpA21 VAL 9 HG13 -0.08 0.01 -0.34 -0.04 0.97 0.51 1hcpA21 VAL 9 HG23 -0.09 0.06 -0.24 -0.04 0.95 0.65 1hcpA21 CYS 10 H -0.01 -0.20 -0.00 -0.55 8.50 7.73 1hcpA21 CYS 10 HA -0.03 0.25 0.77 -0.75 4.58 4.81 1hcpA21 CYS 10 HB2 -0.04 0.13 -0.25 -0.04 2.97 2.77 1hcpA21 CYS 10 HB3 -0.06 -0.10 -0.32 -0.04 2.97 2.45 1hcpA21 ASN 11 H 0.01 -0.20 0.11 -0.55 8.53 7.91 1hcpA21 ASN 11 HA 0.01 0.26 0.57 -0.75 4.76 4.84 1hcpA21 ASN 11 HB2 0.03 0.03 0.20 -0.04 2.88 3.09 1hcpA21 ASN 11 HB3 0.05 -0.15 0.26 -0.04 2.79 2.91 1hcpA21 ASN 11 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1hcpA21 ASN 11 HD22 0.07 0.03 -0.03 -0.04 7.74 7.76 1hcpA21 ASP 12 H 0.06 0.06 0.05 -0.55 8.40 8.03 1hcpA21 ASP 12 HA -0.01 0.21 0.43 -0.75 4.63 4.50 1hcpA21 ASP 12 HB2 -0.10 0.30 -0.25 -0.04 2.71 2.62 1hcpA21 ASP 12 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 1hcpA21 TYR 13 H -0.36 0.21 0.11 -0.55 8.29 7.70 1hcpA21 TYR 13 HA 0.12 0.19 0.44 -0.75 4.56 4.56 1hcpA21 TYR 13 HB2 0.07 -0.06 0.15 -0.04 3.06 3.18 1hcpA21 TYR 13 HB3 0.05 0.09 0.05 -0.04 2.98 3.13 1hcpA21 TYR 13 HD2 0.09 0.01 0.06 -0.04 7.15 7.26 1hcpA21 TYR 13 HE2 0.10 0.02 0.00 -0.04 6.85 6.94 1hcpA21 ALA 14 H 0.16 0.10 0.11 -0.55 8.40 8.22 1hcpA21 ALA 14 HA 0.18 -0.13 0.30 -0.75 4.34 3.94 1hcpA21 ALA 14 HB3 0.32 0.14 -0.44 -0.04 1.41 1.38 1hcpA21 SER 15 H 0.17 -0.04 0.21 -0.55 8.46 8.25 1hcpA21 SER 15 HA 0.12 0.13 0.42 -0.75 4.49 4.40 1hcpA21 SER 15 HB2 0.11 0.07 0.12 -0.04 3.95 4.21 1hcpA21 SER 15 HB3 0.11 -0.03 0.20 -0.04 3.93 4.17 1hcpA21 GLY 16 H 0.16 -0.01 -0.52 -0.55 8.43 7.51 1hcpA21 GLY 16 HA2 0.30 -0.00 0.26 -0.51 4.01 4.05 1hcpA21 GLY 16 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 1hcpA21 TYR 17 H -0.23 0.09 0.08 -0.55 8.29 7.69 1hcpA21 TYR 17 HA -0.79 0.08 0.41 -0.75 4.56 3.51 1hcpA21 TYR 17 HB2 -0.90 -0.02 0.08 -0.04 3.06 2.18 1hcpA21 TYR 17 HB3 -0.46 0.09 -0.11 -0.04 2.98 2.45 1hcpA21 TYR 17 HD2 -1.51 0.01 -0.23 -0.04 7.15 5.38 1hcpA21 TYR 17 HE2 -0.51 0.06 -0.25 -0.04 6.85 6.11 1hcpA21 HIS 18 H -0.92 0.08 0.08 -0.55 8.41 7.10 1hcpA21 HIS 18 HA -0.27 0.18 0.66 -0.75 4.63 4.45 1hcpA21 HIS 18 HB2 -0.37 -0.21 0.11 -0.04 3.26 2.75 1hcpA21 HIS 18 HB3 -0.59 0.03 0.00 -0.04 3.20 2.60 1hcpA21 HIS 18 HD2 -0.12 -0.22 -0.10 -0.04 6.97 6.48 1hcpA21 HIS 18 HE1 -0.02 -0.11 -0.04 -0.04 7.75 7.53 1hcpA21 TYR 19 H -0.28 -0.04 0.15 -0.55 8.29 7.57 1hcpA21 TYR 19 HA -0.03 0.28 0.84 -0.75 4.56 4.89 1hcpA21 TYR 19 HB2 -0.05 -0.27 0.05 -0.04 3.06 2.74 1hcpA21 TYR 19 HB3 0.01 0.41 -0.19 -0.04 2.98 3.17 1hcpA21 TYR 19 HD2 0.11 0.01 -0.08 -0.04 7.15 7.15 1hcpA21 TYR 19 HE2 0.19 0.00 -0.02 -0.04 6.85 6.98 1hcpA21 GLY 20 H -0.16 -0.09 0.16 -0.55 8.43 7.80 1hcpA21 GLY 20 HA2 0.01 0.14 0.55 -0.51 4.01 4.20 1hcpA21 GLY 20 HA3 0.01 0.19 0.37 -0.51 4.01 4.06 1hcpA21 VAL 21 H -0.88 -0.07 0.19 -0.55 8.24 6.94 1hcpA21 VAL 21 HA -0.07 0.25 0.57 -0.75 4.13 4.12 1hcpA21 VAL 21 HB -0.01 -0.04 -0.05 -0.04 2.12 1.99 1hcpA21 VAL 21 HG13 0.01 0.10 -0.19 -0.04 0.97 0.84 1hcpA21 VAL 21 HG23 -0.12 -0.08 -0.17 -0.04 0.95 0.54 1hcpA21 TRP 22 H 0.22 0.29 0.04 -0.55 7.97 7.97 1hcpA21 TRP 22 HA 0.01 0.13 0.60 -0.75 4.62 4.61 1hcpA21 TRP 22 HB2 0.01 0.11 0.14 -0.04 3.23 3.44 1hcpA21 TRP 22 HB3 0.01 -0.04 -0.10 -0.04 3.23 3.06 1hcpA21 TRP 22 HD1 0.09 0.07 0.01 -0.04 7.22 7.35 1hcpA21 TRP 22 HE1 -0.01 0.08 -0.06 -0.04 10.20 10.16 1hcpA21 TRP 22 HE3 0.04 -0.02 -0.20 -0.04 7.59 7.37 1hcpA21 TRP 22 HZ2 -0.17 0.05 -0.04 -0.04 7.44 7.24 1hcpA21 TRP 22 HZ3 0.00 0.02 -0.05 -0.04 7.13 7.06 1hcpA21 TRP 22 HH2 -0.06 0.04 -0.01 -0.04 7.19 7.11 1hcpA21 SER 23 H -0.02 0.35 -0.05 -0.55 8.46 8.19 1hcpA21 SER 23 HA 0.10 -0.00 0.89 -0.75 4.49 4.73 1hcpA21 SER 23 HB2 0.07 0.05 -0.13 -0.04 3.95 3.90 1hcpA21 SER 23 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 1hcpA21 CYS 24 H 0.09 0.05 0.20 -0.55 8.50 8.29 1hcpA21 CYS 24 HA 0.16 -0.00 0.64 -0.75 4.58 4.63 1hcpA21 CYS 24 HB2 0.09 0.10 0.18 -0.04 2.97 3.30 1hcpA21 CYS 24 HB3 0.09 0.03 0.21 -0.04 2.97 3.25 1hcpA21 GLU 25 H 0.13 0.16 0.26 -0.55 8.60 8.60 1hcpA21 GLU 25 HA -0.12 0.14 0.37 -0.75 4.29 3.93 1hcpA21 GLU 25 HB2 0.07 0.07 0.20 -0.04 2.09 2.40 1hcpA21 GLU 25 HB3 0.04 -0.06 0.16 -0.04 1.99 2.09 1hcpA21 GLU 25 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.12 1hcpA21 GLU 25 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 1hcpA21 GLY 26 H 0.04 0.10 -0.10 -0.55 8.43 7.92 1hcpA21 GLY 26 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1hcpA21 GLY 26 HA3 0.04 0.15 0.33 -0.51 4.01 4.03 1hcpA21 CYS 27 H 0.04 0.10 -0.38 -0.55 8.50 7.71 1hcpA21 CYS 27 HA 0.10 0.06 0.42 -0.75 4.58 4.40 1hcpA21 CYS 27 HB2 0.04 0.07 0.16 -0.04 2.97 3.19 1hcpA21 CYS 27 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1hcpA21 LYS 28 H 0.01 0.44 -0.07 -0.55 8.42 8.25 1hcpA21 LYS 28 HA 0.25 -0.01 0.32 -0.75 4.32 4.13 1hcpA21 LYS 28 HB2 -0.38 -0.03 0.01 -0.04 1.87 1.43 1hcpA21 LYS 28 HB3 -0.24 0.07 0.10 -0.04 1.79 1.68 1hcpA21 LYS 28 HG2 -0.05 0.00 -0.14 -0.04 1.46 1.24 1hcpA21 LYS 28 HG3 -0.34 -0.05 -0.03 -0.04 1.46 1.00 1hcpA21 LYS 28 HD2 -1.02 0.02 -0.03 -0.04 1.69 0.62 1hcpA21 LYS 28 HD3 -0.30 -0.01 -0.07 -0.04 1.68 1.26 1hcpA21 LYS 28 HE2 -0.69 -0.02 -0.07 -0.04 2.99 2.17 1hcpA21 LYS 28 HE3 -0.22 0.05 -0.03 -0.04 2.99 2.75 1hcpA21 ALA 29 H 0.03 0.63 -0.25 -0.55 8.40 8.27 1hcpA21 ALA 29 HA 0.03 0.03 0.35 -0.75 4.34 3.99 1hcpA21 ALA 29 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1hcpA21 PHE 30 H 0.22 0.59 0.04 -0.55 8.34 8.64 1hcpA21 PHE 30 HA 0.04 0.01 0.39 -0.75 4.62 4.31 1hcpA21 PHE 30 HB2 0.04 -0.00 0.13 -0.04 3.15 3.28 1hcpA21 PHE 30 HB3 0.07 0.04 0.18 -0.04 3.06 3.31 1hcpA21 PHE 30 HD2 0.09 0.05 -0.23 -0.04 7.28 7.14 1hcpA21 PHE 30 HE2 0.07 -0.00 -0.06 -0.04 7.38 7.34 1hcpA21 PHE 30 HZ 0.19 0.13 0.14 -0.04 7.32 7.74 1hcpA21 PHE 31 H 0.45 0.81 -0.19 -0.55 8.34 8.85 1hcpA21 PHE 31 HA 0.13 -0.01 0.29 -0.75 4.62 4.28 1hcpA21 PHE 31 HB2 0.16 -0.06 -0.02 -0.04 3.15 3.18 1hcpA21 PHE 31 HB3 0.14 0.09 0.08 -0.04 3.06 3.32 1hcpA21 PHE 31 HD2 0.11 0.01 -0.10 -0.04 7.28 7.26 1hcpA21 PHE 31 HE2 -0.39 0.03 -0.17 -0.04 7.38 6.80 1hcpA21 PHE 31 HZ 0.13 -0.10 0.02 -0.04 7.32 7.33 1hcpA21 LYS 32 H 0.08 0.59 -0.32 -0.55 8.42 8.22 1hcpA21 LYS 32 HA -0.20 -0.04 0.44 -0.75 4.32 3.77 1hcpA21 LYS 32 HB2 0.04 0.20 0.21 -0.04 1.87 2.29 1hcpA21 LYS 32 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.74 1hcpA21 LYS 32 HG2 0.13 -0.04 0.05 -0.04 1.46 1.56 1hcpA21 LYS 32 HG3 0.05 -0.04 0.00 -0.04 1.46 1.43 1hcpA21 LYS 32 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.54 1hcpA21 LYS 32 HD3 -0.07 -0.03 0.11 -0.04 1.68 1.66 1hcpA21 LYS 32 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1hcpA21 LYS 32 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1hcpA21 ARG 33 H -0.12 0.49 -0.09 -0.55 8.46 8.19 1hcpA21 ARG 33 HA -0.10 0.05 0.51 -0.75 4.34 4.04 1hcpA21 ARG 33 HB2 -0.09 -0.01 0.11 -0.04 1.90 1.86 1hcpA21 ARG 33 HB3 -0.22 0.08 0.06 -0.04 1.80 1.67 1hcpA21 ARG 33 HG2 -0.09 0.01 0.14 -0.04 1.67 1.69 1hcpA21 ARG 33 HG3 -0.07 -0.03 0.08 -0.04 1.67 1.61 1hcpA21 ARG 33 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1hcpA21 ARG 33 HD3 -0.12 0.00 -0.01 -0.04 3.22 3.05 1hcpA21 SER 34 H -0.28 0.23 -0.57 -0.55 8.46 7.30 1hcpA21 SER 34 HA -0.09 0.15 0.80 -0.75 4.49 4.60 1hcpA21 SER 34 HB2 -0.28 0.00 0.01 -0.04 3.95 3.64 1hcpA21 SER 34 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.89 1hcpA21 ILE 35 H -0.36 0.31 -0.06 -0.55 8.25 7.59 1hcpA21 ILE 35 HA -0.29 -0.05 0.32 -0.75 4.18 3.41 1hcpA21 ILE 35 HB -0.21 -0.00 -0.04 -0.04 1.89 1.60 1hcpA21 ILE 35 HG12 -0.45 0.23 0.30 -0.04 1.49 1.53 1hcpA21 ILE 35 HG13 -0.37 -0.08 0.11 -0.04 1.21 0.83 1hcpA21 ILE 35 HG23 -0.17 -0.06 0.10 -0.04 0.93 0.77 1hcpA21 ILE 35 HD13 -1.63 -0.12 -0.11 -0.04 0.88 -1.01 1hcpA21 GLN 36 H -0.12 -0.05 -1.13 -0.55 8.47 6.63 1hcpA21 GLN 36 HA -0.04 -0.03 0.57 -0.75 4.36 4.10 1hcpA21 GLN 36 HB2 -0.03 -0.06 -0.20 -0.04 2.15 1.82 1hcpA21 GLN 36 HB3 -0.04 -0.06 -0.02 -0.04 2.02 1.85 1hcpA21 GLN 36 HG2 -0.12 0.18 -0.05 -0.04 2.40 2.37 1hcpA21 GLN 36 HG3 -0.03 -0.05 -0.11 -0.04 2.39 2.17 1hcpA21 GLN 36 HE21 -0.06 0.01 -0.07 -0.04 6.97 6.80 1hcpA21 GLN 36 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 1hcpA21 GLY 37 H -0.03 -0.02 0.16 -0.55 8.43 7.98 1hcpA21 GLY 37 HA2 0.04 0.13 0.56 -0.51 4.01 4.23 1hcpA21 GLY 37 HA3 -0.05 -0.09 0.36 -0.51 4.01 3.72 1hcpA21 HIS 38 H 0.05 -0.08 0.07 -0.55 8.41 7.90 1hcpA21 HIS 38 HA -0.00 0.08 0.34 -0.75 4.63 4.30 1hcpA21 HIS 38 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.33 1hcpA21 HIS 38 HB3 -0.01 0.02 0.03 -0.04 3.20 3.20 1hcpA21 HIS 38 HD2 -0.00 0.01 0.04 -0.04 6.97 6.97 1hcpA21 HIS 38 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 1hcpA21 ASN 39 H -0.08 -0.01 0.07 -0.55 8.53 7.96 1hcpA21 ASN 39 HA -0.02 -0.06 0.33 -0.75 4.76 4.25 1hcpA21 ASN 39 HB2 0.06 -0.10 -0.42 -0.04 2.88 2.38 1hcpA21 ASN 39 HB3 0.28 0.29 0.12 -0.04 2.79 3.44 1hcpA21 ASN 39 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 1hcpA21 ASN 39 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1hcpA21 ASP 40 H 0.10 0.08 0.10 -0.55 8.40 8.14 1hcpA21 ASP 40 HA 0.12 0.00 0.44 -0.75 4.63 4.44 1hcpA21 ASP 40 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 1hcpA21 ASP 40 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1hcpA21 TYR 41 H 0.20 0.18 0.11 -0.55 8.29 8.22 1hcpA21 TYR 41 HA 0.07 -0.03 0.60 -0.75 4.56 4.45 1hcpA21 TYR 41 HB2 0.09 0.21 -0.00 -0.04 3.06 3.32 1hcpA21 TYR 41 HB3 0.10 -0.15 0.01 -0.04 2.98 2.90 1hcpA21 TYR 41 HD2 0.10 -0.12 -0.77 -0.04 7.15 6.32 1hcpA21 TYR 41 HE2 0.05 -0.11 -0.04 -0.04 6.85 6.71 1hcpA21 MET 42 H 0.03 0.21 0.07 -0.55 8.47 8.24 1hcpA21 MET 42 HA 0.08 0.07 0.66 -0.75 4.52 4.58 1hcpA21 MET 42 HB2 0.06 -0.10 -0.13 -0.04 2.15 1.93 1hcpA21 MET 42 HB3 0.04 0.21 -0.00 -0.04 2.03 2.24 1hcpA21 MET 42 HG2 0.05 -0.07 0.13 -0.04 2.63 2.70 1hcpA21 MET 42 HG3 0.09 0.26 0.13 -0.04 2.56 3.00 1hcpA21 MET 42 HE3 0.03 0.01 0.07 -0.04 2.10 2.17 1hcpA21 CYS 43 H 0.04 0.13 0.10 -0.55 8.50 8.23 1hcpA21 CYS 43 HA 0.02 -0.03 0.38 -0.75 4.58 4.20 1hcpA21 CYS 43 HB2 0.03 0.02 0.18 -0.04 2.97 3.15 1hcpA21 CYS 43 HB3 0.02 -0.10 -0.02 -0.04 2.97 2.83 1hcpA21 PRO 44 HA 0.01 0.14 0.39 -0.51 4.44 4.47 1hcpA21 PRO 44 HB2 0.00 0.03 0.14 -0.04 2.28 2.42 1hcpA21 PRO 44 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1hcpA21 PRO 44 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 1hcpA21 PRO 44 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1hcpA21 PRO 44 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1hcpA21 PRO 44 HD3 0.00 0.05 0.19 -0.04 3.65 3.85 1hcpA21 ALA 45 H 0.01 0.19 -1.45 -0.55 8.40 6.61 1hcpA21 ALA 45 HA 0.01 0.15 0.46 -0.75 4.34 4.21 1hcpA21 ALA 45 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1hcpA21 THR 46 H 0.01 0.09 0.05 -0.55 8.28 7.88 1hcpA21 THR 46 HA 0.02 0.09 0.50 -0.75 4.39 4.25 1hcpA21 THR 46 HB 0.02 0.17 -0.42 -0.04 4.32 4.05 1hcpA21 THR 46 HG23 0.01 0.00 -0.05 -0.04 1.22 1.15 1hcpA21 ASN 47 H 0.02 0.01 0.13 -0.55 8.53 8.14 1hcpA21 ASN 47 HA 0.01 0.16 0.48 -0.75 4.76 4.66 1hcpA21 ASN 47 HB2 0.01 0.14 -0.28 -0.04 2.88 2.71 1hcpA21 ASN 47 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 1hcpA21 ASN 47 HD21 0.01 0.09 0.11 -0.04 7.03 7.20 1hcpA21 ASN 47 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1hcpA21 GLN 48 H 0.02 0.08 0.13 -0.55 8.47 8.16 1hcpA21 GLN 48 HA 0.01 0.14 0.49 -0.75 4.36 4.25 1hcpA21 GLN 48 HB2 0.01 0.21 -0.25 -0.04 2.15 2.07 1hcpA21 GLN 48 HB3 0.01 -0.10 -0.10 -0.04 2.02 1.79 1hcpA21 GLN 48 HG2 0.01 -0.04 -0.18 -0.04 2.40 2.15 1hcpA21 GLN 48 HG3 0.01 0.05 0.10 -0.04 2.39 2.50 1hcpA21 GLN 48 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1hcpA21 GLN 48 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1hcpA21 CYS 49 H 0.01 0.29 0.11 -0.55 8.50 8.37 1hcpA21 CYS 49 HA 0.01 0.00 0.63 -0.75 4.58 4.47 1hcpA21 CYS 49 HB2 0.03 0.01 -0.09 -0.04 2.97 2.88 1hcpA21 CYS 49 HB3 0.02 0.04 -0.08 -0.04 2.97 2.92 1hcpA21 THR 50 H 0.00 0.14 0.10 -0.55 8.28 7.97 1hcpA21 THR 50 HA -0.01 0.11 0.49 -0.75 4.39 4.23 1hcpA21 THR 50 HB -0.00 -0.09 -0.14 -0.04 4.32 4.05 1hcpA21 THR 50 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1hcpA21 ILE 51 H -0.02 0.27 0.13 -0.55 8.25 8.08 1hcpA21 ILE 51 HA -0.03 0.10 0.87 -0.75 4.18 4.37 1hcpA21 ILE 51 HB -0.05 -0.11 -0.19 -0.04 1.89 1.50 1hcpA21 ILE 51 HG12 -0.06 0.16 -0.08 -0.04 1.49 1.47 1hcpA21 ILE 51 HG13 -0.05 -0.11 0.11 -0.04 1.21 1.12 1hcpA21 ILE 51 HG23 -0.05 0.05 -0.20 -0.04 0.93 0.69 1hcpA21 ILE 51 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.52 1hcpA21 ASP 52 H -0.04 -0.21 0.18 -0.55 8.40 7.78 1hcpA21 ASP 52 HA -0.03 0.25 0.54 -0.75 4.63 4.64 1hcpA21 ASP 52 HB2 -0.02 0.17 -0.23 -0.04 2.71 2.59 1hcpA21 ASP 52 HB3 -0.02 -0.12 -0.11 -0.04 2.70 2.41 1hcpA21 LYS 53 H -0.03 -0.19 0.15 -0.55 8.42 7.79 1hcpA21 LYS 53 HA -0.01 0.16 0.33 -0.75 4.32 4.03 1hcpA21 LYS 53 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1hcpA21 LYS 53 HB3 -0.02 -0.35 0.15 -0.04 1.79 1.53 1hcpA21 LYS 53 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1hcpA21 LYS 53 HG3 -0.01 0.10 0.06 -0.04 1.46 1.56 1hcpA21 LYS 53 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1hcpA21 LYS 53 HD3 -0.03 -0.13 0.08 -0.04 1.68 1.57 1hcpA21 LYS 53 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1hcpA21 LYS 53 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1hcpA21 ASN 54 H -0.01 -0.10 0.15 -0.55 8.53 8.03 1hcpA21 ASN 54 HA -0.01 0.17 0.67 -0.75 4.76 4.83 1hcpA21 ASN 54 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.82 1hcpA21 ASN 54 HB3 0.02 -0.04 0.09 -0.04 2.79 2.82 1hcpA21 ASN 54 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1hcpA21 ASN 54 HD22 0.01 0.11 -0.07 -0.04 7.74 7.74 1hcpA21 ARG 55 H -0.01 -0.19 0.08 -0.55 8.46 7.79 1hcpA21 ARG 55 HA 0.01 0.24 0.77 -0.75 4.34 4.60 1hcpA21 ARG 55 HB2 -0.00 -0.15 0.25 -0.04 1.90 1.96 1hcpA21 ARG 55 HB3 0.01 0.13 0.12 -0.04 1.80 2.02 1hcpA21 ARG 55 HG2 0.01 -0.07 -0.07 -0.04 1.67 1.50 1hcpA21 ARG 55 HG3 0.01 0.08 0.03 -0.04 1.67 1.75 1hcpA21 ARG 55 HD2 0.02 0.06 -0.01 -0.04 3.22 3.24 1hcpA21 ARG 55 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 1hcpA21 ARG 56 H -0.01 -0.04 0.17 -0.55 8.46 8.03 1hcpA21 ARG 56 HA -0.10 0.05 0.27 -0.75 4.34 3.80 1hcpA21 ARG 56 HB2 0.12 0.03 0.15 -0.04 1.90 2.16 1hcpA21 ARG 56 HB3 0.07 0.24 0.01 -0.04 1.80 2.08 1hcpA21 ARG 56 HG2 0.04 -0.16 -0.40 -0.04 1.67 1.11 1hcpA21 ARG 56 HG3 0.04 0.04 -0.23 -0.04 1.67 1.48 1hcpA21 ARG 56 HD2 0.11 0.04 -0.09 -0.04 3.22 3.24 1hcpA21 ARG 56 HD3 0.06 0.02 -0.08 -0.04 3.22 3.17 1hcpA21 LYS 57 H -0.02 -0.13 0.15 -0.55 8.42 7.87 1hcpA21 LYS 57 HA 0.00 0.27 0.66 -0.75 4.32 4.49 1hcpA21 LYS 57 HB2 -0.00 -0.12 0.16 -0.04 1.87 1.87 1hcpA21 LYS 57 HB3 -0.01 0.02 0.14 -0.04 1.79 1.89 1hcpA21 LYS 57 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1hcpA21 LYS 57 HG3 -0.00 0.08 0.17 -0.04 1.46 1.67 1hcpA21 LYS 57 HD2 0.01 0.06 0.03 -0.04 1.69 1.75 1hcpA21 LYS 57 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1hcpA21 LYS 57 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1hcpA21 LYS 57 HE3 0.00 -0.07 0.04 -0.04 2.99 2.92 1hcpA21 SER 58 H -0.05 -0.03 -0.85 -0.55 8.46 6.99 1hcpA21 SER 58 HA -0.02 0.27 0.75 -0.75 4.49 4.73 1hcpA21 SER 58 HB2 -0.08 0.03 -0.04 -0.04 3.95 3.82 1hcpA21 SER 58 HB3 -0.04 0.02 0.17 -0.04 3.93 4.03 1hcpA21 CYS 59 H -0.04 0.12 0.08 -0.55 8.50 8.12 1hcpA21 CYS 59 HA -0.00 0.27 0.78 -0.75 4.58 4.87 1hcpA21 CYS 59 HB2 0.00 0.14 0.08 -0.04 2.97 3.15 1hcpA21 CYS 59 HB3 -0.00 0.01 0.16 -0.04 2.97 3.10 1hcpA21 GLN 60 H 0.01 0.37 0.14 -0.55 8.47 8.44 1hcpA21 GLN 60 HA 0.17 0.04 0.35 -0.75 4.36 4.16 1hcpA21 GLN 60 HB2 -0.26 0.04 0.07 -0.04 2.15 1.97 1hcpA21 GLN 60 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 1hcpA21 GLN 60 HG2 0.17 0.01 0.04 -0.04 2.40 2.58 1hcpA21 GLN 60 HG3 -0.02 -0.01 0.14 -0.04 2.39 2.47 1hcpA21 GLN 60 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.87 1hcpA21 GLN 60 HE22 -0.16 0.03 0.02 -0.04 7.69 7.54 1hcpA21 ALA 61 H 0.09 0.04 -0.59 -0.55 8.40 7.40 1hcpA21 ALA 61 HA 0.38 0.26 0.48 -0.75 4.34 4.71 1hcpA21 ALA 61 HB3 0.16 0.07 -0.33 -0.04 1.41 1.26 1hcpA21 CYS 62 H 0.05 0.46 -0.52 -0.55 8.50 7.94 1hcpA21 CYS 62 HA 0.03 0.23 0.72 -0.75 4.58 4.80 1hcpA21 CYS 62 HB2 -0.02 0.07 0.13 -0.04 2.97 3.11 1hcpA21 CYS 62 HB3 -0.03 0.01 -0.24 -0.04 2.97 2.67 1hcpA21 ARG 63 H -0.09 0.42 0.01 -0.55 8.46 8.25 1hcpA21 ARG 63 HA -0.15 0.09 0.28 -0.75 4.34 3.80 1hcpA21 ARG 63 HB2 -0.45 -0.07 -0.04 -0.04 1.90 1.30 1hcpA21 ARG 63 HB3 -0.91 0.06 0.03 -0.04 1.80 0.93 1hcpA21 ARG 63 HG2 -1.19 0.05 -0.14 -0.04 1.67 0.35 1hcpA21 ARG 63 HG3 -0.31 0.04 -0.29 -0.04 1.67 1.06 1hcpA21 ARG 63 HD2 -0.18 -0.05 -0.15 -0.04 3.22 2.80 1hcpA21 ARG 63 HD3 -0.19 0.02 -0.18 -0.04 3.22 2.83 1hcpA21 LEU 64 H 0.13 0.35 -0.21 -0.55 8.37 8.09 1hcpA21 LEU 64 HA 0.18 0.05 0.26 -0.75 4.35 4.08 1hcpA21 LEU 64 HB2 0.56 0.13 0.13 -0.04 1.64 2.43 1hcpA21 LEU 64 HB3 0.21 -0.12 0.08 -0.04 1.64 1.77 1hcpA21 LEU 64 HG -0.39 -0.09 -0.31 -0.04 1.64 0.80 1hcpA21 LEU 64 HD13 -0.20 0.04 -0.15 -0.04 0.93 0.58 1hcpA21 LEU 64 HD23 -0.43 0.04 0.03 -0.04 0.89 0.49 1hcpA21 ARG 65 H 0.09 0.18 -0.50 -0.55 8.46 7.68 1hcpA21 ARG 65 HA 0.19 0.06 0.39 -0.75 4.34 4.23 1hcpA21 ARG 65 HB2 0.07 0.06 0.14 -0.04 1.90 2.12 1hcpA21 ARG 65 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.80 1hcpA21 ARG 65 HG2 0.14 -0.03 0.10 -0.04 1.67 1.84 1hcpA21 ARG 65 HG3 0.10 -0.02 0.10 -0.04 1.67 1.80 1hcpA21 ARG 65 HD2 0.23 0.01 0.00 -0.04 3.22 3.42 1hcpA21 ARG 65 HD3 0.11 0.01 0.03 -0.04 3.22 3.32 1hcpA21 LYS 66 H -0.00 0.61 -0.48 -0.55 8.42 8.00 1hcpA21 LYS 66 HA 0.00 0.06 0.50 -0.75 4.32 4.13 1hcpA21 LYS 66 HB2 -0.05 -0.01 0.04 -0.04 1.87 1.81 1hcpA21 LYS 66 HB3 -0.03 0.03 0.10 -0.04 1.79 1.84 1hcpA21 LYS 66 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 1hcpA21 LYS 66 HG3 -0.02 -0.23 -0.09 -0.04 1.46 1.07 1hcpA21 LYS 66 HD2 -0.01 0.05 0.04 -0.04 1.69 1.72 1hcpA21 LYS 66 HD3 -0.00 0.05 0.04 -0.04 1.68 1.72 1hcpA21 LYS 66 HE2 -0.00 -0.15 -0.04 -0.04 2.99 2.76 1hcpA21 LYS 66 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1hcpA21 CYS 67 H -0.09 0.31 -0.77 -0.55 8.50 7.40 1hcpA21 CYS 67 HA -0.21 0.03 0.68 -0.75 4.58 4.32 1hcpA21 CYS 67 HB2 -0.12 0.16 0.21 -0.04 2.97 3.17 1hcpA21 CYS 67 HB3 -0.76 -0.08 -0.08 -0.04 2.97 2.01 1hcpA21 TYR 68 H -0.04 0.53 -0.02 -0.55 8.29 8.21 1hcpA21 TYR 68 HA -0.02 -0.07 0.72 -0.75 4.56 4.44 1hcpA21 TYR 68 HB2 0.04 0.10 0.13 -0.04 3.06 3.29 1hcpA21 TYR 68 HB3 0.03 -0.02 0.01 -0.04 2.98 2.96 1hcpA21 TYR 68 HD2 0.15 -0.10 -0.06 -0.04 7.15 7.09 1hcpA21 TYR 68 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 1hcpA21 GLU 69 H 0.09 0.64 0.00 -0.55 8.60 8.79 1hcpA21 GLU 69 HA 0.06 0.01 0.31 -0.75 4.29 3.91 1hcpA21 GLU 69 HB2 0.05 0.14 0.15 -0.04 2.09 2.39 1hcpA21 GLU 69 HB3 0.02 0.09 -0.02 -0.04 1.99 2.03 1hcpA21 GLU 69 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 1hcpA21 GLU 69 HG3 0.03 -0.04 0.07 -0.04 2.34 2.35 1hcpA21 VAL 70 H 0.01 -0.10 -1.57 -0.55 8.24 6.03 1hcpA21 VAL 70 HA 0.01 0.10 0.38 -0.75 4.13 3.87 1hcpA21 VAL 70 HB -0.07 -0.13 0.06 -0.04 2.12 1.95 1hcpA21 VAL 70 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.65 1hcpA21 VAL 70 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 1hcpA21 GLY 71 H 0.02 0.02 -0.02 -0.55 8.43 7.90 1hcpA21 GLY 71 HA2 0.04 0.03 0.24 -0.51 4.01 3.80 1hcpA21 GLY 71 HA3 0.03 0.20 0.75 -0.51 4.01 4.48 1hcpA21 MET 72 H -0.00 0.02 0.13 -0.55 8.47 8.07 1hcpA21 MET 72 HA 0.02 0.10 0.50 -0.75 4.52 4.39 1hcpA21 MET 72 HB2 0.07 0.02 -0.15 -0.04 2.15 2.05 1hcpA21 MET 72 HB3 -0.03 -0.14 -0.03 -0.04 2.03 1.79 1hcpA21 MET 72 HG2 -0.21 -0.01 0.06 -0.04 2.63 2.43 1hcpA21 MET 72 HG3 -0.17 -0.05 0.27 -0.04 2.56 2.57 1hcpA21 MET 72 HE3 -0.25 -0.04 -0.10 -0.04 2.10 1.66 1hcpA21 MET 73 H 0.16 0.04 0.03 -0.55 8.47 8.15 1hcpA21 MET 73 HA 0.27 -0.01 0.40 -0.75 4.52 4.42 1hcpA21 MET 73 HB2 0.01 0.26 0.11 -0.04 2.15 2.48 1hcpA21 MET 73 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 1hcpA21 MET 73 HG2 0.10 -0.02 -0.10 -0.04 2.63 2.57 1hcpA21 MET 73 HG3 0.06 -0.03 -0.83 -0.04 2.56 1.72 1hcpA21 MET 73 HE3 -0.03 -0.00 -0.05 -0.04 2.10 1.98 1hcpA21 LYS 74 H -0.15 0.16 0.08 -0.55 8.42 7.95 1hcpA21 LYS 74 HA -2.05 0.00 0.26 -0.75 4.32 1.78 1hcpA21 LYS 74 HB2 -0.41 0.03 0.11 -0.04 1.87 1.56 1hcpA21 LYS 74 HB3 -0.24 -0.00 0.03 -0.04 1.79 1.53 1hcpA21 LYS 74 HG2 -0.12 -0.03 -0.25 -0.04 1.46 1.02 1hcpA21 LYS 74 HG3 -0.15 -0.00 0.07 -0.04 1.46 1.33 1hcpA21 LYS 74 HD2 -0.09 0.03 0.03 -0.04 1.69 1.61 1hcpA21 LYS 74 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1hcpA21 LYS 74 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1hcpA21 LYS 74 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1hcpA21 GLY 75 H -0.15 -0.09 -0.94 -0.55 8.43 6.70 1hcpA21 GLY 75 HA2 -0.02 0.02 0.13 -0.51 4.01 3.63 1hcpA21 GLY 75 HA3 0.02 0.19 0.34 -0.51 4.01 4.05