============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 151.325 1.328 -2.791 -99.200 -91.000 HIS 10 0.900 158.600 5.456 -9.276 -99.200 -91.000 PHE 19 1.000 146.717 -2.719 -2.215 -99.200 -91.000 TYR 25 0.840 156.673 -6.039 1.732 -99.200 -91.000 HIS 30 0.900 154.169 -10.682 -8.363 -99.200 -91.000 PHE 36 1.000 155.877 2.419 -9.208 -99.200 -91.000 HIS 43 0.900 163.651 4.282 2.684 -99.200 -91.000 TYR 44 0.840 154.549 3.275 7.217 -99.200 -91.000 HIS 88 0.900 180.288 -5.315 -9.841 -99.200 -91.000 HIS 89 0.900 180.848 -5.119 -19.082 -99.200 -91.000 HIS 90 0.900 179.398 -9.939 -18.095 -99.200 -91.000 HIS 91 0.900 176.003 -11.469 -10.629 -99.200 -91.000 HIS 92 0.900 169.604 -12.363 -14.209 -99.200 -91.000 HIS 93 0.900 167.038 -10.256 -9.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pphA6 GLN 1 HA 0.01 -0.05 0.23 -0.75 4.36 3.80 2pphA6 GLN 1 HB2 0.02 0.10 0.15 -0.04 2.15 2.37 2pphA6 GLN 1 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.94 2pphA6 GLN 1 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 2pphA6 GLN 1 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 2pphA6 GLN 1 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 2pphA6 GLN 1 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2pphA6 SER 2 H 0.02 0.23 0.21 -0.55 8.46 8.38 2pphA6 SER 2 HA 0.02 0.19 0.64 -0.75 4.49 4.59 2pphA6 SER 2 HB2 0.04 -0.25 0.06 -0.04 3.95 3.75 2pphA6 SER 2 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 2pphA6 ASP 3 H 0.04 0.25 0.15 -0.55 8.40 8.29 2pphA6 ASP 3 HA 0.06 0.10 0.41 -0.75 4.63 4.45 2pphA6 ASP 3 HB2 0.04 -0.03 -0.07 -0.04 2.71 2.62 2pphA6 ASP 3 HB3 0.03 0.18 -0.09 -0.04 2.70 2.78 2pphA6 VAL 4 H 0.11 0.37 0.21 -0.55 8.24 8.37 2pphA6 VAL 4 HA 0.07 0.18 0.84 -0.75 4.13 4.46 2pphA6 VAL 4 HB 0.11 -0.02 0.02 -0.04 2.12 2.19 2pphA6 VAL 4 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 2pphA6 VAL 4 HG23 0.06 0.06 -0.25 -0.04 0.95 0.79 2pphA6 ARG 5 H 0.07 0.23 0.10 -0.55 8.46 8.30 2pphA6 ARG 5 HA 0.12 0.14 0.80 -0.75 4.34 4.64 2pphA6 ARG 5 HB2 0.05 0.12 0.22 -0.04 1.90 2.25 2pphA6 ARG 5 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 2pphA6 ARG 5 HG2 0.07 -0.02 -0.07 -0.04 1.67 1.61 2pphA6 ARG 5 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.63 2pphA6 ARG 5 HD2 0.04 0.11 0.03 -0.04 3.22 3.36 2pphA6 ARG 5 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 2pphA6 ILE 6 H 0.19 0.55 0.30 -0.55 8.25 8.74 2pphA6 ILE 6 HA -0.00 0.11 0.99 -0.75 4.18 4.53 2pphA6 ILE 6 HB 0.18 0.04 0.13 -0.04 1.89 2.20 2pphA6 ILE 6 HG12 -0.07 -0.02 -0.13 -0.04 1.49 1.24 2pphA6 ILE 6 HG13 0.05 -0.08 -0.51 -0.04 1.21 0.63 2pphA6 ILE 6 HG23 -0.47 0.01 -0.16 -0.04 0.93 0.27 2pphA6 ILE 6 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.72 2pphA6 LYS 7 H -0.03 0.41 0.29 -0.55 8.42 8.53 2pphA6 LYS 7 HA 0.16 0.33 1.05 -0.75 4.32 5.11 2pphA6 LYS 7 HB2 -0.00 0.18 0.20 -0.04 1.87 2.21 2pphA6 LYS 7 HB3 0.03 -0.06 0.01 -0.04 1.79 1.74 2pphA6 LYS 7 HG2 0.06 -0.01 -0.10 -0.04 1.46 1.37 2pphA6 LYS 7 HG3 0.07 -0.06 -0.10 -0.04 1.46 1.34 2pphA6 LYS 7 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.56 2pphA6 LYS 7 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.54 2pphA6 LYS 7 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 2pphA6 LYS 7 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 2pphA6 PHE 8 H 0.40 0.49 0.36 -0.55 8.34 9.04 2pphA6 PHE 8 HA 0.06 0.13 0.84 -0.75 4.62 4.91 2pphA6 PHE 8 HB2 0.12 -0.01 0.13 -0.04 3.15 3.35 2pphA6 PHE 8 HB3 0.17 0.02 -0.04 -0.04 3.06 3.16 2pphA6 PHE 8 HD2 0.09 0.07 -0.06 -0.04 7.28 7.34 2pphA6 PHE 8 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 2pphA6 PHE 8 HZ -0.38 -0.06 -0.10 -0.04 7.32 6.75 2pphA6 GLU 9 H 0.11 0.43 0.34 -0.55 8.60 8.93 2pphA6 GLU 9 HA 0.14 0.38 1.04 -0.75 4.29 5.10 2pphA6 GLU 9 HB2 0.04 0.05 -0.03 -0.04 2.09 2.10 2pphA6 GLU 9 HB3 0.04 -0.12 0.06 -0.04 1.99 1.92 2pphA6 GLU 9 HG2 0.04 -0.14 -0.31 -0.04 2.34 1.89 2pphA6 GLU 9 HG3 0.06 0.04 -0.32 -0.04 2.34 2.08 2pphA6 HIS 10 H 0.17 0.88 0.20 -0.55 8.41 9.11 2pphA6 HIS 10 HA -0.08 0.16 0.90 -0.75 4.63 4.85 2pphA6 HIS 10 HB2 -0.21 -0.01 -0.17 -0.04 3.26 2.84 2pphA6 HIS 10 HB3 0.16 0.04 0.08 -0.04 3.20 3.44 2pphA6 HIS 10 HD2 -0.38 0.26 0.06 -0.04 6.97 6.86 2pphA6 HIS 10 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 2pphA6 ASN 11 H -0.27 0.24 0.15 -0.55 8.53 8.10 2pphA6 ASN 11 HA -0.16 0.04 0.35 -0.75 4.76 4.24 2pphA6 ASN 11 HB2 -0.44 -0.00 -0.05 -0.04 2.88 2.34 2pphA6 ASN 11 HB3 -0.11 0.16 0.13 -0.04 2.79 2.93 2pphA6 ASN 11 HD21 -0.04 0.03 0.05 -0.04 7.03 7.03 2pphA6 ASN 11 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2pphA6 GLY 12 H -0.03 0.04 -0.31 -0.55 8.43 7.58 2pphA6 GLY 12 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 2pphA6 GLY 12 HA3 -0.00 0.15 0.51 -0.51 4.01 4.16 2pphA6 GLU 13 H 0.04 0.46 -0.69 -0.55 8.60 7.86 2pphA6 GLU 13 HA 0.06 0.07 0.70 -0.75 4.29 4.36 2pphA6 GLU 13 HB2 0.09 0.11 0.12 -0.04 2.09 2.37 2pphA6 GLU 13 HB3 0.15 -0.04 0.07 -0.04 1.99 2.13 2pphA6 GLU 13 HG2 0.07 0.05 0.02 -0.04 2.34 2.44 2pphA6 GLU 13 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 2pphA6 ARG 14 H 0.06 0.15 0.22 -0.55 8.46 8.34 2pphA6 ARG 14 HA 0.12 0.32 0.96 -0.75 4.34 4.99 2pphA6 ARG 14 HB2 0.07 -0.01 -0.02 -0.04 1.90 1.89 2pphA6 ARG 14 HB3 0.05 -0.01 -0.04 -0.04 1.80 1.76 2pphA6 ARG 14 HG2 0.04 0.02 0.09 -0.04 1.67 1.78 2pphA6 ARG 14 HG3 0.05 -0.01 -0.12 -0.04 1.67 1.55 2pphA6 ARG 14 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 2pphA6 ARG 14 HD3 0.03 0.00 -0.06 -0.04 3.22 3.15 2pphA6 ARG 15 H 0.16 0.41 0.30 -0.55 8.46 8.78 2pphA6 ARG 15 HA 0.09 0.13 0.84 -0.75 4.34 4.64 2pphA6 ARG 15 HB2 0.17 0.07 0.03 -0.04 1.90 2.13 2pphA6 ARG 15 HB3 0.11 -0.03 -0.07 -0.04 1.80 1.77 2pphA6 ARG 15 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 2pphA6 ARG 15 HG3 0.07 0.15 -0.11 -0.04 1.67 1.75 2pphA6 ARG 15 HD2 0.07 0.02 -0.13 -0.04 3.22 3.14 2pphA6 ARG 15 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.04 2pphA6 ILE 16 H 0.08 0.20 0.14 -0.55 8.25 8.12 2pphA6 ILE 16 HA 0.14 0.17 0.94 -0.75 4.18 4.68 2pphA6 ILE 16 HB 0.06 0.00 0.15 -0.04 1.89 2.06 2pphA6 ILE 16 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 2pphA6 ILE 16 HG13 0.06 -0.08 -0.17 -0.04 1.21 0.99 2pphA6 ILE 16 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2pphA6 ILE 16 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 2pphA6 ILE 17 H 0.22 0.45 0.21 -0.55 8.25 8.59 2pphA6 ILE 17 HA 0.08 0.12 0.86 -0.75 4.18 4.49 2pphA6 ILE 17 HB 0.43 0.02 0.03 -0.04 1.89 2.32 2pphA6 ILE 17 HG12 0.03 0.10 -0.16 -0.04 1.49 1.42 2pphA6 ILE 17 HG13 0.12 -0.15 -0.66 -0.04 1.21 0.48 2pphA6 ILE 17 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.79 2pphA6 ILE 17 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 2pphA6 ALA 18 H 0.04 0.16 0.17 -0.55 8.40 8.22 2pphA6 ALA 18 HA 0.19 0.30 0.98 -0.75 4.34 5.06 2pphA6 ALA 18 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 2pphA6 PHE 19 H 0.30 0.61 0.37 -0.55 8.34 9.06 2pphA6 PHE 19 HA 0.03 0.16 0.97 -0.75 4.62 5.02 2pphA6 PHE 19 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2pphA6 PHE 19 HB3 0.05 0.04 -0.06 -0.04 3.06 3.06 2pphA6 PHE 19 HD2 0.08 0.01 -0.26 -0.04 7.28 7.06 2pphA6 PHE 19 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 2pphA6 PHE 19 HZ -0.12 0.00 -0.05 -0.04 7.32 7.12 2pphA6 SER 20 H 0.03 0.14 0.11 -0.55 8.46 8.19 2pphA6 SER 20 HA 0.06 0.12 0.34 -0.75 4.49 4.25 2pphA6 SER 20 HB2 0.03 0.09 -0.03 -0.04 3.95 4.00 2pphA6 SER 20 HB3 0.02 0.16 0.12 -0.04 3.93 4.18 2pphA6 ARG 21 H 0.05 0.12 -0.03 -0.55 8.46 8.05 2pphA6 ARG 21 HA 0.06 0.03 0.64 -0.75 4.34 4.32 2pphA6 ARG 21 HB2 0.04 0.06 -0.05 -0.04 1.90 1.91 2pphA6 ARG 21 HB3 0.04 -0.05 0.05 -0.04 1.80 1.80 2pphA6 ARG 21 HG2 0.07 0.05 -0.30 -0.04 1.67 1.44 2pphA6 ARG 21 HG3 0.05 -0.06 -0.14 -0.04 1.67 1.49 2pphA6 ARG 21 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2pphA6 ARG 21 HD3 0.04 0.01 -0.08 -0.04 3.22 3.15 2pphA6 PRO 22 HA 0.04 0.00 0.34 -0.51 4.44 4.32 2pphA6 PRO 22 HB2 0.03 -0.01 -0.10 -0.04 2.28 2.17 2pphA6 PRO 22 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2pphA6 PRO 22 HG2 0.03 0.00 0.09 -0.04 2.03 2.12 2pphA6 PRO 22 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2pphA6 PRO 22 HD2 0.03 0.12 0.24 -0.04 3.68 4.03 2pphA6 PRO 22 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 2pphA6 VAL 23 H 0.06 0.12 0.11 -0.55 8.24 7.98 2pphA6 VAL 23 HA 0.10 0.19 0.91 -0.75 4.13 4.57 2pphA6 VAL 23 HB 0.15 0.40 -0.05 -0.04 2.12 2.58 2pphA6 VAL 23 HG13 0.06 -0.04 -0.05 -0.04 0.97 0.90 2pphA6 VAL 23 HG23 0.16 0.00 -0.14 -0.04 0.95 0.94 2pphA6 LYS 24 H 0.08 0.23 0.14 -0.55 8.42 8.31 2pphA6 LYS 24 HA 0.07 0.14 0.68 -0.75 4.32 4.46 2pphA6 LYS 24 HB2 0.07 0.09 0.16 -0.04 1.87 2.14 2pphA6 LYS 24 HB3 0.07 -0.18 0.03 -0.04 1.79 1.67 2pphA6 LYS 24 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 2pphA6 LYS 24 HG3 0.05 0.05 -0.07 -0.04 1.46 1.45 2pphA6 LYS 24 HD2 0.04 0.10 -0.04 -0.04 1.69 1.74 2pphA6 LYS 24 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 2pphA6 LYS 24 HE2 0.04 -0.05 0.01 -0.04 2.99 2.95 2pphA6 LYS 24 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2pphA6 TYR 25 H 0.16 0.19 0.18 -0.55 8.29 8.27 2pphA6 TYR 25 HA 0.00 0.14 0.33 -0.75 4.56 4.27 2pphA6 TYR 25 HB2 -0.01 0.01 0.06 -0.04 3.06 3.07 2pphA6 TYR 25 HB3 -0.00 -0.03 0.06 -0.04 2.98 2.96 2pphA6 TYR 25 HD2 -0.02 -0.02 -0.18 -0.04 7.15 6.89 2pphA6 TYR 25 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 2pphA6 GLU 26 H 0.14 0.06 -0.20 -0.55 8.60 8.06 2pphA6 GLU 26 HA 0.06 0.12 0.37 -0.75 4.29 4.09 2pphA6 GLU 26 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 2pphA6 GLU 26 HB3 0.05 0.05 -0.04 -0.04 1.99 2.01 2pphA6 GLU 26 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2pphA6 GLU 26 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2pphA6 ASP 27 H 0.06 0.07 -0.29 -0.55 8.40 7.69 2pphA6 ASP 27 HA 0.12 0.09 0.40 -0.75 4.63 4.49 2pphA6 ASP 27 HB2 0.08 -0.10 0.14 -0.04 2.71 2.80 2pphA6 ASP 27 HB3 0.12 0.08 0.04 -0.04 2.70 2.89 2pphA6 VAL 28 H 0.00 0.37 -0.19 -0.55 8.24 7.87 2pphA6 VAL 28 HA 0.08 0.09 0.43 -0.75 4.13 3.97 2pphA6 VAL 28 HB -0.22 0.04 0.07 -0.04 2.12 1.96 2pphA6 VAL 28 HG13 -0.13 0.00 -0.10 -0.04 0.97 0.70 2pphA6 VAL 28 HG23 -0.17 0.01 -0.08 -0.04 0.95 0.67 2pphA6 GLU 29 H -0.22 0.66 -0.05 -0.55 8.60 8.45 2pphA6 GLU 29 HA -0.11 0.03 0.39 -0.75 4.29 3.85 2pphA6 GLU 29 HB2 -0.51 0.14 0.12 -0.04 2.09 1.80 2pphA6 GLU 29 HB3 -0.07 0.03 0.03 -0.04 1.99 1.93 2pphA6 GLU 29 HG2 -0.10 0.01 0.07 -0.04 2.34 2.28 2pphA6 GLU 29 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.33 2pphA6 HIS 30 H 0.08 0.54 -0.28 -0.55 8.41 8.20 2pphA6 HIS 30 HA 0.01 0.01 0.37 -0.75 4.63 4.26 2pphA6 HIS 30 HB2 0.01 0.23 0.18 -0.04 3.26 3.63 2pphA6 HIS 30 HB3 0.01 0.05 0.05 -0.04 3.20 3.26 2pphA6 HIS 30 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.88 2pphA6 HIS 30 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2pphA6 LYS 31 H 0.08 0.39 -0.22 -0.55 8.42 8.12 2pphA6 LYS 31 HA -0.05 0.03 0.41 -0.75 4.32 3.96 2pphA6 LYS 31 HB2 0.04 0.14 0.19 -0.04 1.87 2.20 2pphA6 LYS 31 HB3 -0.07 -0.01 -0.04 -0.04 1.79 1.64 2pphA6 LYS 31 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.38 2pphA6 LYS 31 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.42 2pphA6 LYS 31 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 2pphA6 LYS 31 HD3 0.14 0.03 0.01 -0.04 1.68 1.83 2pphA6 LYS 31 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 2pphA6 LYS 31 HE3 0.14 0.01 -0.02 -0.04 2.99 3.08 2pphA6 VAL 32 H 0.01 0.45 -0.16 -0.55 8.24 7.99 2pphA6 VAL 32 HA -0.01 0.01 0.37 -0.75 4.13 3.75 2pphA6 VAL 32 HB 0.09 0.10 0.15 -0.04 2.12 2.42 2pphA6 VAL 32 HG13 0.34 -0.01 -0.10 -0.04 0.97 1.16 2pphA6 VAL 32 HG23 0.13 -0.02 -0.01 -0.04 0.95 1.00 2pphA6 THR 33 H 0.08 0.63 -0.12 -0.55 8.28 8.32 2pphA6 THR 33 HA 0.11 0.17 0.39 -0.75 4.39 4.30 2pphA6 THR 33 HB 0.13 0.10 0.08 -0.04 4.32 4.59 2pphA6 THR 33 HG23 0.08 -0.04 -0.19 -0.04 1.22 1.04 2pphA6 THR 34 H 0.04 0.50 -0.22 -0.55 8.28 8.05 2pphA6 THR 34 HA 0.01 0.04 0.49 -0.75 4.39 4.17 2pphA6 THR 34 HB -0.07 0.04 0.14 -0.04 4.32 4.39 2pphA6 THR 34 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 2pphA6 VAL 35 H -0.12 0.74 0.03 -0.55 8.24 8.34 2pphA6 VAL 35 HA -0.18 0.01 0.41 -0.75 4.13 3.62 2pphA6 VAL 35 HB -0.61 0.00 0.12 -0.04 2.12 1.60 2pphA6 VAL 35 HG13 -0.54 -0.02 -0.07 -0.04 0.97 0.30 2pphA6 VAL 35 HG23 -0.22 -0.05 0.00 -0.04 0.95 0.64 2pphA6 PHE 36 H -0.14 0.54 -0.06 -0.55 8.34 8.13 2pphA6 PHE 36 HA -0.09 0.08 0.56 -0.75 4.62 4.42 2pphA6 PHE 36 HB2 -0.12 0.13 0.07 -0.04 3.15 3.19 2pphA6 PHE 36 HB3 -0.20 -0.07 -0.00 -0.04 3.06 2.74 2pphA6 PHE 36 HD2 -0.23 0.10 0.00 -0.04 7.28 7.10 2pphA6 PHE 36 HE2 -0.05 -0.03 -0.07 -0.04 7.38 7.19 2pphA6 PHE 36 HZ 0.01 -0.01 -0.15 -0.04 7.32 7.13 2pphA6 GLY 37 H 0.05 0.21 -0.43 -0.55 8.43 7.72 2pphA6 GLY 37 HA2 0.05 0.05 0.35 -0.51 4.01 3.94 2pphA6 GLY 37 HA3 0.05 0.02 0.45 -0.51 4.01 4.01 2pphA6 GLN 38 H 0.10 0.24 -0.02 -0.55 8.47 8.24 2pphA6 GLN 38 HA 0.05 0.09 0.44 -0.75 4.36 4.18 2pphA6 GLN 38 HB2 0.02 -0.06 -0.07 -0.04 2.15 2.00 2pphA6 GLN 38 HB3 0.05 0.18 -0.03 -0.04 2.02 2.18 2pphA6 GLN 38 HG2 0.08 -0.09 -0.38 -0.04 2.40 1.97 2pphA6 GLN 38 HG3 0.02 -0.12 -0.27 -0.04 2.39 1.98 2pphA6 GLN 38 HE21 0.09 -0.13 -0.10 -0.04 6.97 6.80 2pphA6 GLN 38 HE22 0.14 -0.01 -0.03 -0.04 7.69 7.75 2pphA6 PRO 39 HA 0.03 0.06 0.48 -0.51 4.44 4.50 2pphA6 PRO 39 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 2pphA6 PRO 39 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2pphA6 PRO 39 HG2 -0.04 -0.06 0.15 -0.04 2.03 2.04 2pphA6 PRO 39 HG3 -0.08 0.06 0.08 -0.04 2.03 2.05 2pphA6 PRO 39 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 2pphA6 PRO 39 HD3 0.02 0.16 0.14 -0.04 3.65 3.93 2pphA6 LEU 40 H 0.02 0.20 0.17 -0.55 8.37 8.21 2pphA6 LEU 40 HA -0.03 0.27 0.73 -0.75 4.35 4.56 2pphA6 LEU 40 HB2 -0.05 -0.02 -0.07 -0.04 1.64 1.46 2pphA6 LEU 40 HB3 -0.08 -0.11 -0.23 -0.04 1.64 1.17 2pphA6 LEU 40 HG -0.08 -0.03 -0.54 -0.04 1.64 0.95 2pphA6 LEU 40 HD13 -0.17 0.01 -0.13 -0.04 0.93 0.59 2pphA6 LEU 40 HD23 -0.38 -0.04 -0.33 -0.04 0.89 0.09 2pphA6 ASP 41 H -0.06 0.85 0.33 -0.55 8.40 8.98 2pphA6 ASP 41 HA -0.02 0.09 0.68 -0.75 4.63 4.63 2pphA6 ASP 41 HB2 -0.10 0.05 0.07 -0.04 2.71 2.69 2pphA6 ASP 41 HB3 -0.26 -0.02 0.08 -0.04 2.70 2.45 2pphA6 LEU 42 H 0.03 0.19 0.17 -0.55 8.37 8.21 2pphA6 LEU 42 HA 0.02 0.19 0.59 -0.75 4.35 4.39 2pphA6 LEU 42 HB2 0.13 -0.06 0.22 -0.04 1.64 1.89 2pphA6 LEU 42 HB3 0.06 0.02 -0.03 -0.04 1.64 1.64 2pphA6 LEU 42 HG 0.07 0.07 0.02 -0.04 1.64 1.76 2pphA6 LEU 42 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2pphA6 LEU 42 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 2pphA6 HIS 43 H 0.07 0.62 0.30 -0.55 8.41 8.87 2pphA6 HIS 43 HA 0.06 0.10 0.82 -0.75 4.63 4.86 2pphA6 HIS 43 HB2 0.01 0.17 0.22 -0.04 3.26 3.62 2pphA6 HIS 43 HB3 0.01 -0.02 -0.05 -0.04 3.20 3.10 2pphA6 HIS 43 HD2 0.03 0.01 -0.16 -0.04 6.97 6.80 2pphA6 HIS 43 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 2pphA6 TYR 44 H 0.26 0.66 0.37 -0.55 8.29 9.02 2pphA6 TYR 44 HA 0.00 0.23 0.89 -0.75 4.56 4.92 2pphA6 TYR 44 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 2pphA6 TYR 44 HB3 0.01 -0.12 0.11 -0.04 2.98 2.94 2pphA6 TYR 44 HD2 -0.02 -0.04 -0.13 -0.04 7.15 6.92 2pphA6 TYR 44 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 2pphA6 MET 45 H -0.30 0.42 0.23 -0.55 8.47 8.27 2pphA6 MET 45 HA -0.05 0.23 1.03 -0.75 4.52 4.98 2pphA6 MET 45 HB2 -0.07 0.02 -0.12 -0.04 2.15 1.93 2pphA6 MET 45 HB3 -0.07 -0.02 -0.15 -0.04 2.03 1.75 2pphA6 MET 45 HG2 -0.08 0.00 -0.04 -0.04 2.63 2.47 2pphA6 MET 45 HG3 -0.16 0.08 0.22 -0.04 2.56 2.66 2pphA6 MET 45 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 2pphA6 ASN 46 H -0.03 0.31 0.19 -0.55 8.53 8.46 2pphA6 ASN 46 HA -0.08 0.19 0.72 -0.75 4.76 4.84 2pphA6 ASN 46 HB2 0.04 0.01 0.11 -0.04 2.88 3.00 2pphA6 ASN 46 HB3 0.00 -0.12 0.13 -0.04 2.79 2.76 2pphA6 ASN 46 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.92 2pphA6 ASN 46 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 2pphA6 ASN 47 H -0.02 -0.12 0.10 -0.55 8.53 7.94 2pphA6 ASN 47 HA -0.03 0.21 0.57 -0.75 4.76 4.76 2pphA6 ASN 47 HB2 -0.01 -0.09 -0.06 -0.04 2.88 2.67 2pphA6 ASN 47 HB3 -0.01 0.03 0.00 -0.04 2.79 2.76 2pphA6 ASN 47 HD21 -0.01 -0.11 -0.15 -0.04 7.03 6.72 2pphA6 ASN 47 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2pphA6 GLU 48 H -0.01 0.09 0.17 -0.55 8.60 8.30 2pphA6 GLU 48 HA -0.02 0.27 0.86 -0.75 4.29 4.64 2pphA6 GLU 48 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2pphA6 GLU 48 HB3 -0.01 0.03 0.18 -0.04 1.99 2.14 2pphA6 GLU 48 HG2 -0.02 0.16 -0.18 -0.04 2.34 2.26 2pphA6 GLU 48 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 2pphA6 LEU 49 H -0.02 -0.10 0.09 -0.55 8.37 7.80 2pphA6 LEU 49 HA -0.02 0.23 0.93 -0.75 4.35 4.74 2pphA6 LEU 49 HB2 -0.00 0.00 -0.09 -0.04 1.64 1.51 2pphA6 LEU 49 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 2pphA6 LEU 49 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 2pphA6 LEU 49 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 2pphA6 LEU 49 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 2pphA6 SER 50 H -0.03 0.21 0.14 -0.55 8.46 8.23 2pphA6 SER 50 HA -0.02 0.40 1.10 -0.75 4.49 5.22 2pphA6 SER 50 HB2 -0.10 -0.02 0.08 -0.04 3.95 3.87 2pphA6 SER 50 HB3 -0.17 -0.00 -0.09 -0.04 3.93 3.62 2pphA6 ILE 51 H 0.09 0.76 0.35 -0.55 8.25 8.90 2pphA6 ILE 51 HA 0.05 0.15 0.97 -0.75 4.18 4.60 2pphA6 ILE 51 HB 0.10 -0.02 0.07 -0.04 1.89 2.01 2pphA6 ILE 51 HG12 0.03 0.04 -0.15 -0.04 1.49 1.37 2pphA6 ILE 51 HG13 0.07 -0.03 -0.30 -0.04 1.21 0.91 2pphA6 ILE 51 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.83 2pphA6 ILE 51 HD13 0.06 0.00 -0.07 -0.04 0.88 0.82 2pphA6 LEU 52 H 0.06 0.17 0.16 -0.55 8.37 8.22 2pphA6 LEU 52 HA 0.16 0.19 0.79 -0.75 4.35 4.73 2pphA6 LEU 52 HB2 0.11 0.04 0.06 -0.04 1.64 1.80 2pphA6 LEU 52 HB3 0.03 -0.05 0.11 -0.04 1.64 1.69 2pphA6 LEU 52 HG -0.02 0.04 -0.07 -0.04 1.64 1.56 2pphA6 LEU 52 HD13 0.06 0.01 -0.06 -0.04 0.93 0.91 2pphA6 LEU 52 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 2pphA6 LEU 53 H 0.05 0.56 0.24 -0.55 8.37 8.67 2pphA6 LEU 53 HA -0.07 -0.04 0.59 -0.75 4.35 4.07 2pphA6 LEU 53 HB2 0.10 0.22 0.29 -0.04 1.64 2.21 2pphA6 LEU 53 HB3 0.14 -0.04 0.10 -0.04 1.64 1.79 2pphA6 LEU 53 HG -0.06 0.01 -0.15 -0.04 1.64 1.40 2pphA6 LEU 53 HD13 0.04 0.03 -0.10 -0.04 0.93 0.86 2pphA6 LEU 53 HD23 -0.05 -0.05 -0.14 -0.04 0.89 0.61 2pphA6 LYS 54 H -0.11 0.27 0.27 -0.55 8.42 8.29 2pphA6 LYS 54 HA -0.12 0.21 0.72 -0.75 4.32 4.38 2pphA6 LYS 54 HB2 -0.07 0.02 0.05 -0.04 1.87 1.83 2pphA6 LYS 54 HB3 -0.05 0.04 0.00 -0.04 1.79 1.74 2pphA6 LYS 54 HG2 -0.10 -0.23 0.18 -0.04 1.46 1.26 2pphA6 LYS 54 HG3 -0.07 0.00 -0.02 -0.04 1.46 1.34 2pphA6 LYS 54 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 2pphA6 LYS 54 HD3 -0.04 0.20 0.16 -0.04 1.68 1.96 2pphA6 LYS 54 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 2pphA6 LYS 54 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 2pphA6 ASN 55 H -0.22 0.04 0.16 -0.55 8.53 7.96 2pphA6 ASN 55 HA -0.36 0.28 0.73 -0.75 4.76 4.65 2pphA6 ASN 55 HB2 -0.12 0.08 -0.11 -0.04 2.88 2.69 2pphA6 ASN 55 HB3 -0.12 -0.21 0.09 -0.04 2.79 2.51 2pphA6 ASN 55 HD21 -0.06 0.02 0.00 -0.04 7.03 6.95 2pphA6 ASN 55 HD22 -0.05 0.06 0.04 -0.04 7.74 7.75 2pphA6 GLN 56 H -0.13 0.25 0.18 -0.55 8.47 8.23 2pphA6 GLN 56 HA -0.06 0.11 0.47 -0.75 4.36 4.12 2pphA6 GLN 56 HB2 -0.03 0.04 0.18 -0.04 2.15 2.29 2pphA6 GLN 56 HB3 -0.01 0.09 0.03 -0.04 2.02 2.08 2pphA6 GLN 56 HG2 0.04 -0.06 0.13 -0.04 2.40 2.47 2pphA6 GLN 56 HG3 0.03 0.09 0.10 -0.04 2.39 2.57 2pphA6 GLN 56 HE21 0.04 0.02 0.05 -0.04 6.97 7.04 2pphA6 GLN 56 HE22 0.05 0.33 0.13 -0.04 7.69 8.16 2pphA6 ASP 57 H -0.08 0.09 -0.17 -0.55 8.40 7.69 2pphA6 ASP 57 HA -0.05 0.12 0.37 -0.75 4.63 4.32 2pphA6 ASP 57 HB2 -0.06 -0.06 0.08 -0.04 2.71 2.62 2pphA6 ASP 57 HB3 -0.05 0.10 -0.06 -0.04 2.70 2.65 2pphA6 ASP 58 H -0.11 0.11 -0.29 -0.55 8.40 7.57 2pphA6 ASP 58 HA -0.09 0.11 0.42 -0.75 4.63 4.33 2pphA6 ASP 58 HB2 -0.13 0.03 0.19 -0.04 2.71 2.76 2pphA6 ASP 58 HB3 -0.10 0.07 -0.08 -0.04 2.70 2.55 2pphA6 LEU 59 H -0.11 0.20 -0.18 -0.55 8.37 7.73 2pphA6 LEU 59 HA -0.21 0.10 0.44 -0.75 4.35 3.93 2pphA6 LEU 59 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 2pphA6 LEU 59 HB3 -0.01 0.05 0.14 -0.04 1.64 1.78 2pphA6 LEU 59 HG -0.05 0.01 -0.07 -0.04 1.64 1.49 2pphA6 LEU 59 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2pphA6 LEU 59 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2pphA6 ASP 60 H -0.06 0.69 -0.03 -0.55 8.40 8.45 2pphA6 ASP 60 HA -0.03 0.05 0.44 -0.75 4.63 4.34 2pphA6 ASP 60 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 2pphA6 ASP 60 HB3 -0.03 0.05 0.09 -0.04 2.70 2.76 2pphA6 LYS 61 H -0.07 0.49 -0.19 -0.55 8.42 8.10 2pphA6 LYS 61 HA -0.03 0.03 0.42 -0.75 4.32 3.99 2pphA6 LYS 61 HB2 -0.06 0.21 0.21 -0.04 1.87 2.18 2pphA6 LYS 61 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 2pphA6 LYS 61 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2pphA6 LYS 61 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.45 2pphA6 LYS 61 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 2pphA6 LYS 61 HD3 -0.04 0.07 0.00 -0.04 1.68 1.68 2pphA6 LYS 61 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2pphA6 LYS 61 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2pphA6 ALA 62 H -0.15 0.33 -0.38 -0.55 8.40 7.66 2pphA6 ALA 62 HA -0.04 0.02 0.39 -0.75 4.34 3.96 2pphA6 ALA 62 HB3 -0.51 0.04 0.07 -0.04 1.41 0.96 2pphA6 ILE 63 H -0.06 0.34 -0.28 -0.55 8.25 7.70 2pphA6 ILE 63 HA 0.02 0.05 0.41 -0.75 4.18 3.91 2pphA6 ILE 63 HB -0.01 0.13 0.13 -0.04 1.89 2.10 2pphA6 ILE 63 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2pphA6 ILE 63 HG13 -0.04 0.26 0.14 -0.04 1.21 1.53 2pphA6 ILE 63 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2pphA6 ILE 63 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.78 2pphA6 ASP 64 H -0.01 0.37 -0.20 -0.55 8.40 8.02 2pphA6 ASP 64 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2pphA6 ASP 64 HB2 -0.00 0.20 0.18 -0.04 2.71 3.05 2pphA6 ASP 64 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 2pphA6 ILE 65 H 0.01 0.34 -0.24 -0.55 8.25 7.81 2pphA6 ILE 65 HA 0.02 0.03 0.46 -0.75 4.18 3.94 2pphA6 ILE 65 HB 0.06 0.11 0.11 -0.04 1.89 2.13 2pphA6 ILE 65 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 2pphA6 ILE 65 HG13 0.01 -0.00 0.06 -0.04 1.21 1.24 2pphA6 ILE 65 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2pphA6 ILE 65 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.83 2pphA6 LEU 66 H 0.05 0.45 -0.09 -0.55 8.37 8.22 2pphA6 LEU 66 HA 0.04 0.02 0.46 -0.75 4.35 4.11 2pphA6 LEU 66 HB2 0.08 0.03 0.14 -0.04 1.64 1.85 2pphA6 LEU 66 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 2pphA6 LEU 66 HG 0.04 0.21 0.05 -0.04 1.64 1.89 2pphA6 LEU 66 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2pphA6 LEU 66 HD23 0.06 -0.05 -0.11 -0.04 0.89 0.75 2pphA6 ASP 67 H 0.02 0.66 -0.09 -0.55 8.40 8.45 2pphA6 ASP 67 HA 0.02 0.05 0.39 -0.75 4.63 4.33 2pphA6 ASP 67 HB2 0.01 0.08 0.13 -0.04 2.71 2.90 2pphA6 ASP 67 HB3 0.01 -0.05 -0.04 -0.04 2.70 2.58 2pphA6 ARG 68 H 0.02 0.31 -0.31 -0.55 8.46 7.92 2pphA6 ARG 68 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 2pphA6 ARG 68 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 2pphA6 ARG 68 HB3 0.01 -0.09 -0.00 -0.04 1.80 1.67 2pphA6 ARG 68 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 2pphA6 ARG 68 HG3 0.01 0.08 0.06 -0.04 1.67 1.77 2pphA6 ARG 68 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2pphA6 ARG 68 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2pphA6 SER 69 H 0.02 0.37 -0.35 -0.55 8.46 7.96 2pphA6 SER 69 HA 0.01 -0.04 0.69 -0.75 4.49 4.40 2pphA6 SER 69 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2pphA6 SER 69 HB3 0.02 0.17 0.18 -0.04 3.93 4.25 2pphA6 SER 70 H 0.01 0.12 0.20 -0.55 8.46 8.24 2pphA6 SER 70 HA 0.01 0.22 0.53 -0.75 4.49 4.49 2pphA6 SER 70 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2pphA6 SER 70 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2pphA6 SER 71 H 0.01 0.05 -0.07 -0.55 8.46 7.91 2pphA6 SER 71 HA 0.01 0.17 0.65 -0.75 4.49 4.57 2pphA6 SER 71 HB2 0.00 0.01 0.21 -0.04 3.95 4.14 2pphA6 SER 71 HB3 0.00 -0.00 0.07 -0.04 3.93 3.97 2pphA6 MET 72 H 0.01 0.37 -0.92 -0.55 8.47 7.38 2pphA6 MET 72 HA 0.00 0.09 0.71 -0.75 4.52 4.56 2pphA6 MET 72 HB2 0.01 -0.11 -0.26 -0.04 2.15 1.75 2pphA6 MET 72 HB3 0.01 0.13 0.22 -0.04 2.03 2.35 2pphA6 MET 72 HG2 0.00 0.05 0.09 -0.04 2.63 2.73 2pphA6 MET 72 HG3 -0.01 0.03 0.15 -0.04 2.56 2.69 2pphA6 MET 72 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 2pphA6 LYS 73 H 0.01 0.15 -0.04 -0.55 8.42 7.99 2pphA6 LYS 73 HA 0.02 0.25 0.81 -0.75 4.32 4.65 2pphA6 LYS 73 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 2pphA6 LYS 73 HB3 0.02 -0.04 0.22 -0.04 1.79 1.96 2pphA6 LYS 73 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 2pphA6 LYS 73 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2pphA6 LYS 73 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 2pphA6 LYS 73 HD3 0.02 -0.04 0.07 -0.04 1.68 1.69 2pphA6 LYS 73 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2pphA6 LYS 73 HE3 0.02 0.13 -0.10 -0.04 2.99 2.99 2pphA6 SER 74 H 0.01 0.24 -0.40 -0.55 8.46 7.77 2pphA6 SER 74 HA 0.02 0.18 0.65 -0.75 4.49 4.59 2pphA6 SER 74 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.73 2pphA6 SER 74 HB3 0.00 0.00 -0.11 -0.04 3.93 3.79 2pphA6 LEU 75 H 0.01 0.31 0.24 -0.55 8.37 8.38 2pphA6 LEU 75 HA -0.08 0.20 1.02 -0.75 4.35 4.74 2pphA6 LEU 75 HB2 0.05 -0.00 -0.07 -0.04 1.64 1.57 2pphA6 LEU 75 HB3 0.13 0.05 -0.00 -0.04 1.64 1.77 2pphA6 LEU 75 HG 0.01 -0.02 0.38 -0.04 1.64 1.97 2pphA6 LEU 75 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.86 2pphA6 LEU 75 HD23 0.07 -0.05 -0.11 -0.04 0.89 0.76 2pphA6 ARG 76 H -0.23 0.22 0.18 -0.55 8.46 8.07 2pphA6 ARG 76 HA -0.09 0.17 0.89 -0.75 4.34 4.55 2pphA6 ARG 76 HB2 -0.15 0.07 0.21 -0.04 1.90 1.98 2pphA6 ARG 76 HB3 -0.10 -0.00 -0.02 -0.04 1.80 1.64 2pphA6 ARG 76 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.54 2pphA6 ARG 76 HG3 -0.06 -0.03 -0.19 -0.04 1.67 1.35 2pphA6 ARG 76 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2pphA6 ARG 76 HD3 -0.07 0.04 0.00 -0.04 3.22 3.15 2pphA6 ILE 77 H -0.11 0.48 0.29 -0.55 8.25 8.36 2pphA6 ILE 77 HA -0.06 0.32 1.03 -0.75 4.18 4.71 2pphA6 ILE 77 HB -0.24 0.01 0.07 -0.04 1.89 1.69 2pphA6 ILE 77 HG12 0.13 -0.06 -0.19 -0.04 1.49 1.33 2pphA6 ILE 77 HG13 -0.07 0.02 -0.66 -0.04 1.21 0.46 2pphA6 ILE 77 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 2pphA6 ILE 77 HD13 -0.24 0.03 -0.19 -0.04 0.88 0.44 2pphA6 LEU 78 H 0.03 0.49 0.28 -0.55 8.37 8.63 2pphA6 LEU 78 HA 0.02 0.18 0.97 -0.75 4.35 4.76 2pphA6 LEU 78 HB2 0.09 -0.04 0.17 -0.04 1.64 1.82 2pphA6 LEU 78 HB3 0.03 0.01 -0.00 -0.04 1.64 1.64 2pphA6 LEU 78 HG -0.01 -0.03 -0.18 -0.04 1.64 1.38 2pphA6 LEU 78 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2pphA6 LEU 78 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2pphA6 LEU 79 H 0.04 0.80 0.38 -0.55 8.37 9.04 2pphA6 LEU 79 HA -0.01 0.22 0.71 -0.75 4.35 4.51 2pphA6 LEU 79 HB2 -0.13 0.00 0.13 -0.04 1.64 1.60 2pphA6 LEU 79 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 2pphA6 LEU 79 HG 0.09 -0.07 -0.12 -0.04 1.64 1.50 2pphA6 LEU 79 HD13 0.29 -0.05 -0.20 -0.04 0.93 0.93 2pphA6 LEU 79 HD23 0.24 -0.00 -0.15 -0.04 0.89 0.93 2pphA6 LEU 80 H -0.04 0.39 0.27 -0.55 8.37 8.44 2pphA6 LEU 80 HA -0.00 0.14 0.94 -0.75 4.35 4.67 2pphA6 LEU 80 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2pphA6 LEU 80 HB3 0.01 0.00 -0.14 -0.04 1.64 1.47 2pphA6 LEU 80 HG -0.11 -0.00 0.19 -0.04 1.64 1.68 2pphA6 LEU 80 HD13 -0.04 0.05 -0.23 -0.04 0.93 0.67 2pphA6 LEU 80 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 2pphA6 SER 81 H 0.00 0.14 0.12 -0.55 8.46 8.18 2pphA6 SER 81 HA -0.02 0.26 0.51 -0.75 4.49 4.48 2pphA6 SER 81 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 2pphA6 SER 81 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 2pphA6 GLN 82 H -0.02 0.43 0.20 -0.55 8.47 8.52 2pphA6 GLN 82 HA -0.02 0.15 0.69 -0.75 4.36 4.42 2pphA6 GLN 82 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 2pphA6 GLN 82 HB3 -0.04 0.02 0.18 -0.04 2.02 2.14 2pphA6 GLN 82 HG2 -0.03 -0.02 0.06 -0.04 2.40 2.38 2pphA6 GLN 82 HG3 -0.02 0.00 0.12 -0.04 2.39 2.44 2pphA6 GLN 82 HE21 -0.02 0.04 -0.00 -0.04 6.97 6.95 2pphA6 GLN 82 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 2pphA6 ASP 83 H -0.01 0.16 -0.74 -0.55 8.40 7.25 2pphA6 ASP 83 HA -0.02 0.23 0.78 -0.75 4.63 4.87 2pphA6 ASP 83 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.74 2pphA6 ASP 83 HB3 -0.01 0.01 0.07 -0.04 2.70 2.74 2pphA6 ARG 84 H -0.01 0.26 -0.20 -0.55 8.46 7.96 2pphA6 ARG 84 HA -0.01 0.16 0.93 -0.75 4.34 4.67 2pphA6 ARG 84 HB2 -0.01 0.02 0.03 -0.04 1.90 1.89 2pphA6 ARG 84 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 2pphA6 ARG 84 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 2pphA6 ARG 84 HG3 -0.01 0.01 0.08 -0.04 1.67 1.70 2pphA6 ARG 84 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 2pphA6 ARG 84 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2pphA6 ASN 85 H -0.01 0.20 -0.03 -0.55 8.53 8.15 2pphA6 ASN 85 HA -0.01 -0.01 0.30 -0.75 4.76 4.28 2pphA6 ASN 85 HB2 -0.01 0.07 -0.36 -0.04 2.88 2.53 2pphA6 ASN 85 HB3 -0.02 0.01 0.27 -0.04 2.79 3.00 2pphA6 ASN 85 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 2pphA6 ASN 85 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2pphA6 LEU 86 H -0.02 0.11 -0.21 -0.55 8.37 7.70 2pphA6 LEU 86 HA -0.08 -0.00 0.44 -0.75 4.35 3.94 2pphA6 LEU 86 HB2 -0.04 0.14 -0.54 -0.04 1.64 1.15 2pphA6 LEU 86 HB3 -0.03 0.02 0.05 -0.04 1.64 1.63 2pphA6 LEU 86 HG -0.16 -0.07 0.06 -0.04 1.64 1.43 2pphA6 LEU 86 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 2pphA6 LEU 86 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.73 2pphA6 GLU 87 H -0.03 -0.01 0.10 -0.55 8.60 8.12 2pphA6 GLU 87 HA 0.04 0.34 0.90 -0.75 4.29 4.81 2pphA6 GLU 87 HB2 0.03 -0.13 0.09 -0.04 2.09 2.03 2pphA6 GLU 87 HB3 0.05 0.16 -0.03 -0.04 1.99 2.13 2pphA6 GLU 87 HG2 0.02 0.12 -0.15 -0.04 2.34 2.28 2pphA6 GLU 87 HG3 0.01 -0.12 -0.09 -0.04 2.34 2.10 2pphA6 HIS 88 H 0.01 -0.08 0.12 -0.55 8.41 7.90 2pphA6 HIS 88 HA 0.03 -0.02 0.30 -0.75 4.63 4.19 2pphA6 HIS 88 HB2 0.07 0.17 -0.52 -0.04 3.26 2.94 2pphA6 HIS 88 HB3 0.05 -0.01 0.21 -0.04 3.20 3.41 2pphA6 HIS 88 HD2 0.06 0.06 -0.09 -0.04 6.97 6.95 2pphA6 HIS 88 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2pphA6 HIS 89 H 0.12 -0.06 -0.28 -0.55 8.41 7.65 2pphA6 HIS 89 HA 0.02 -0.03 0.32 -0.75 4.63 4.18 2pphA6 HIS 89 HB2 -0.11 -0.05 -0.39 -0.04 3.26 2.67 2pphA6 HIS 89 HB3 -0.46 0.02 0.20 -0.04 3.20 2.91 2pphA6 HIS 89 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 2pphA6 HIS 89 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72 2pphA6 HIS 90 H 0.02 0.53 0.23 -0.55 8.41 8.65 2pphA6 HIS 90 HA 0.07 0.13 0.68 -0.75 4.63 4.76 2pphA6 HIS 90 HB2 -0.04 0.07 0.09 -0.04 3.26 3.34 2pphA6 HIS 90 HB3 0.02 -0.18 0.18 -0.04 3.20 3.18 2pphA6 HIS 90 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 2pphA6 HIS 90 HE1 0.21 -0.00 -0.05 -0.04 7.75 7.87 2pphA6 HIS 91 H 0.20 0.01 0.08 -0.55 8.41 8.16 2pphA6 HIS 91 HA -0.02 -0.12 0.39 -0.75 4.63 4.13 2pphA6 HIS 91 HB2 0.07 0.14 -0.40 -0.04 3.26 3.03 2pphA6 HIS 91 HB3 0.01 0.18 0.14 -0.04 3.20 3.49 2pphA6 HIS 91 HD2 -0.04 -0.08 0.07 -0.04 6.97 6.87 2pphA6 HIS 91 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2pphA6 HIS 92 H 0.12 0.02 0.09 -0.55 8.41 8.10 2pphA6 HIS 92 HA 0.10 0.12 0.32 -0.75 4.63 4.41 2pphA6 HIS 92 HB2 0.09 0.04 0.01 -0.04 3.26 3.36 2pphA6 HIS 92 HB3 0.07 -0.01 0.09 -0.04 3.20 3.31 2pphA6 HIS 92 HD2 0.08 -0.02 0.09 -0.04 6.97 7.07 2pphA6 HIS 92 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 2pphA6 HIS 93 H -0.58 -0.04 -0.29 -0.55 8.41 6.95 2pphA6 HIS 93 HA -0.02 0.22 0.52 -0.75 4.63 4.60 2pphA6 HIS 93 HB2 -0.32 -0.07 0.01 -0.04 3.26 2.85 2pphA6 HIS 93 HB3 -0.22 0.01 0.02 -0.04 3.20 2.97 2pphA6 HIS 93 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.87 2pphA6 HIS 93 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73