============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 -28.451 16.603 -20.184 -99.200 -91.000 TYR 26 0.840 -9.598 -7.181 5.559 -99.200 -91.000 HIS 30 0.900 3.791 -0.545 7.326 -99.200 -91.000 HIS 44 0.900 1.340 -8.556 4.600 -99.200 -91.000 HIS 48 0.900 4.899 -5.153 6.241 -99.200 -91.000 PHE 52 1.000 9.958 -0.358 12.738 -99.200 -91.000 TYR 71 0.840 6.905 29.579 26.190 -99.200 -91.000 PHE 76 1.000 -0.590 43.844 21.258 -99.200 -91.000 PHE 79 1.000 -8.383 50.438 29.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6fA4 GLY 1 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 1x6fA4 GLY 1 HA3 0.00 -0.07 0.22 -0.51 4.01 3.65 1x6fA4 SER 2 H 0.00 0.21 0.11 -0.55 8.46 8.23 1x6fA4 SER 2 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1x6fA4 SER 2 HB2 0.00 0.11 -0.36 -0.04 3.95 3.66 1x6fA4 SER 2 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.76 1x6fA4 SER 3 H 0.00 0.30 0.21 -0.55 8.46 8.43 1x6fA4 SER 3 HA 0.00 0.07 0.46 -0.75 4.49 4.27 1x6fA4 SER 3 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1x6fA4 SER 3 HB3 0.00 0.15 -0.17 -0.04 3.93 3.87 1x6fA4 GLY 4 H 0.00 0.21 0.21 -0.55 8.43 8.30 1x6fA4 GLY 4 HA2 0.00 0.20 0.87 -0.51 4.01 4.57 1x6fA4 GLY 4 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1x6fA4 SER 5 H 0.00 0.27 0.22 -0.55 8.46 8.40 1x6fA4 SER 5 HA 0.00 0.10 0.71 -0.75 4.49 4.55 1x6fA4 SER 5 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 1x6fA4 SER 5 HB3 0.00 0.03 -0.22 -0.04 3.93 3.70 1x6fA4 SER 6 H 0.00 0.10 0.16 -0.55 8.46 8.17 1x6fA4 SER 6 HA 0.00 0.18 0.70 -0.75 4.49 4.62 1x6fA4 SER 6 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 1x6fA4 SER 6 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1x6fA4 GLY 7 H 0.01 0.14 0.10 -0.55 8.43 8.13 1x6fA4 GLY 7 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1x6fA4 GLY 7 HA3 0.01 0.16 0.49 -0.51 4.01 4.17 1x6fA4 LEU 8 H 0.02 0.20 0.07 -0.55 8.37 8.11 1x6fA4 LEU 8 HA 0.03 0.15 0.75 -0.75 4.35 4.53 1x6fA4 LEU 8 HB2 0.01 -0.03 -0.21 -0.04 1.64 1.36 1x6fA4 LEU 8 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 1x6fA4 LEU 8 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1x6fA4 LEU 8 HD13 0.03 0.00 -0.14 -0.04 0.93 0.78 1x6fA4 LEU 8 HD23 -0.01 0.06 0.12 -0.04 0.89 1.01 1x6fA4 LYS 9 H 0.08 0.31 0.17 -0.55 8.42 8.42 1x6fA4 LYS 9 HA 0.06 0.14 0.57 -0.75 4.32 4.33 1x6fA4 LYS 9 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1x6fA4 LYS 9 HB3 0.03 0.07 -0.23 -0.04 1.79 1.62 1x6fA4 LYS 9 HG2 0.07 -0.01 -0.45 -0.04 1.46 1.03 1x6fA4 LYS 9 HG3 0.03 0.04 -0.17 -0.04 1.46 1.32 1x6fA4 LYS 9 HD2 0.03 0.03 -0.15 -0.04 1.69 1.57 1x6fA4 LYS 9 HD3 0.04 -0.21 -0.27 -0.04 1.68 1.21 1x6fA4 LYS 9 HE2 0.05 0.03 -0.10 -0.04 2.99 2.92 1x6fA4 LYS 9 HE3 0.08 0.04 -0.07 -0.04 2.99 3.00 1x6fA4 ARG 10 H 0.05 0.17 0.08 -0.55 8.46 8.21 1x6fA4 ARG 10 HA 0.25 0.12 0.58 -0.75 4.34 4.54 1x6fA4 ARG 10 HB2 -0.07 0.03 0.13 -0.04 1.90 1.94 1x6fA4 ARG 10 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1x6fA4 ARG 10 HG2 0.01 -0.04 0.15 -0.04 1.67 1.75 1x6fA4 ARG 10 HG3 -0.03 0.02 0.19 -0.04 1.67 1.81 1x6fA4 ARG 10 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1x6fA4 ARG 10 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 1x6fA4 ASP 11 H 0.27 0.48 0.05 -0.55 8.40 8.65 1x6fA4 ASP 11 HA -0.24 0.07 0.61 -0.75 4.63 4.32 1x6fA4 ASP 11 HB2 0.05 -0.05 -0.18 -0.04 2.71 2.49 1x6fA4 ASP 11 HB3 0.02 0.00 -0.04 -0.04 2.70 2.64 1x6fA4 PHE 12 H -0.46 0.18 -0.05 -0.55 8.34 7.45 1x6fA4 PHE 12 HA -0.00 0.03 0.47 -0.75 4.62 4.37 1x6fA4 PHE 12 HB2 -0.00 0.04 -0.04 -0.04 3.15 3.11 1x6fA4 PHE 12 HB3 -0.00 0.17 0.15 -0.04 3.06 3.34 1x6fA4 PHE 12 HD2 -0.00 0.12 -0.22 -0.04 7.28 7.14 1x6fA4 PHE 12 HE2 -0.00 0.03 0.02 -0.04 7.38 7.39 1x6fA4 PHE 12 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1x6fA4 ILE 13 H 0.06 0.13 0.10 -0.55 8.25 8.00 1x6fA4 ILE 13 HA -0.01 0.07 0.57 -0.75 4.18 4.06 1x6fA4 ILE 13 HB 0.03 0.00 0.10 -0.04 1.89 1.97 1x6fA4 ILE 13 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.47 1x6fA4 ILE 13 HG13 -0.01 -0.09 0.01 -0.04 1.21 1.07 1x6fA4 ILE 13 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1x6fA4 ILE 13 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.85 1x6fA4 ILE 14 H 0.03 0.16 0.17 -0.55 8.25 8.06 1x6fA4 ILE 14 HA 0.06 0.15 0.91 -0.75 4.18 4.55 1x6fA4 ILE 14 HB 0.05 -0.03 0.16 -0.04 1.89 2.03 1x6fA4 ILE 14 HG12 0.16 0.07 -0.06 -0.04 1.49 1.61 1x6fA4 ILE 14 HG13 0.13 -0.01 -0.00 -0.04 1.21 1.28 1x6fA4 ILE 14 HG23 0.04 0.04 -0.08 -0.04 0.93 0.88 1x6fA4 ILE 14 HD13 0.16 0.02 -0.12 -0.04 0.88 0.90 1x6fA4 LEU 15 H 0.03 0.19 0.13 -0.55 8.37 8.18 1x6fA4 LEU 15 HA 0.01 0.15 0.77 -0.75 4.35 4.53 1x6fA4 LEU 15 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 1x6fA4 LEU 15 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1x6fA4 LEU 15 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 1x6fA4 LEU 15 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1x6fA4 LEU 15 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 1x6fA4 GLY 16 H 0.01 0.10 0.12 -0.55 8.43 8.11 1x6fA4 GLY 16 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 1x6fA4 GLY 16 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 1x6fA4 ASN 17 H 0.01 0.17 0.15 -0.55 8.53 8.31 1x6fA4 ASN 17 HA 0.00 0.07 0.65 -0.75 4.76 4.73 1x6fA4 ASN 17 HB2 0.00 0.04 -0.24 -0.04 2.88 2.65 1x6fA4 ASN 17 HB3 0.00 0.00 0.04 -0.04 2.79 2.79 1x6fA4 ASN 17 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 1x6fA4 ASN 17 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 1x6fA4 GLY 18 H 0.00 0.09 0.10 -0.55 8.43 8.08 1x6fA4 GLY 18 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1x6fA4 GLY 18 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 1x6fA4 PRO 19 HA 0.00 0.04 0.46 -0.51 4.44 4.43 1x6fA4 PRO 19 HB2 0.00 0.14 0.01 -0.04 2.28 2.39 1x6fA4 PRO 19 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1x6fA4 PRO 19 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1x6fA4 PRO 19 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1x6fA4 PRO 19 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1x6fA4 PRO 19 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 1x6fA4 ARG 20 H 0.00 0.06 0.12 -0.55 8.46 8.08 1x6fA4 ARG 20 HA -0.00 0.10 0.39 -0.75 4.34 4.08 1x6fA4 ARG 20 HB2 -0.00 -0.07 0.14 -0.04 1.90 1.93 1x6fA4 ARG 20 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 1x6fA4 ARG 20 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1x6fA4 ARG 20 HG3 0.00 0.13 -0.39 -0.04 1.67 1.37 1x6fA4 ARG 20 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1x6fA4 ARG 20 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1x6fA4 LEU 21 H -0.00 0.09 0.09 -0.55 8.37 8.00 1x6fA4 LEU 21 HA -0.00 -0.01 0.31 -0.75 4.35 3.89 1x6fA4 LEU 21 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 1x6fA4 LEU 21 HB3 -0.00 0.02 0.12 -0.04 1.64 1.73 1x6fA4 LEU 21 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 1x6fA4 LEU 21 HD13 0.00 -0.00 -0.45 -0.04 0.93 0.44 1x6fA4 LEU 21 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1x6fA4 GLN 22 H 0.00 0.04 0.18 -0.55 8.47 8.14 1x6fA4 GLN 22 HA 0.00 0.17 0.85 -0.75 4.36 4.63 1x6fA4 GLN 22 HB2 0.00 0.12 0.04 -0.04 2.15 2.28 1x6fA4 GLN 22 HB3 0.00 -0.10 0.18 -0.04 2.02 2.06 1x6fA4 GLN 22 HG2 0.00 -0.02 -0.23 -0.04 2.40 2.11 1x6fA4 GLN 22 HG3 0.00 -0.00 0.01 -0.04 2.39 2.36 1x6fA4 GLN 22 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1x6fA4 GLN 22 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x6fA4 ASN 23 H 0.01 0.11 0.15 -0.55 8.53 8.25 1x6fA4 ASN 23 HA 0.01 0.20 0.94 -0.75 4.76 5.16 1x6fA4 ASN 23 HB2 0.02 0.00 -0.08 -0.04 2.88 2.78 1x6fA4 ASN 23 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 1x6fA4 ASN 23 HD21 0.01 -0.04 0.00 -0.04 7.03 6.97 1x6fA4 ASN 23 HD22 0.01 0.04 0.05 -0.04 7.74 7.80 1x6fA4 SER 24 H 0.03 0.21 0.05 -0.55 8.46 8.20 1x6fA4 SER 24 HA 0.03 0.14 0.70 -0.75 4.49 4.61 1x6fA4 SER 24 HB2 0.05 -0.00 0.20 -0.04 3.95 4.16 1x6fA4 SER 24 HB3 0.08 0.00 0.12 -0.04 3.93 4.09 1x6fA4 THR 25 H 0.04 0.33 0.03 -0.55 8.28 8.13 1x6fA4 THR 25 HA 0.15 0.31 0.91 -0.75 4.39 5.00 1x6fA4 THR 25 HB 0.04 0.01 -0.10 -0.04 4.32 4.22 1x6fA4 THR 25 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 1x6fA4 TYR 26 H 0.28 0.76 0.22 -0.55 8.29 9.00 1x6fA4 TYR 26 HA -0.01 0.13 0.68 -0.75 4.56 4.61 1x6fA4 TYR 26 HB2 -0.02 -0.04 0.04 -0.04 3.06 3.00 1x6fA4 TYR 26 HB3 -0.01 -0.02 -0.13 -0.04 2.98 2.79 1x6fA4 TYR 26 HD2 -0.01 0.04 -0.21 -0.04 7.15 6.93 1x6fA4 TYR 26 HE2 -0.00 0.08 0.02 -0.04 6.85 6.90 1x6fA4 GLN 27 H -0.01 0.21 0.16 -0.55 8.47 8.28 1x6fA4 GLN 27 HA 0.03 0.40 0.88 -0.75 4.36 4.92 1x6fA4 GLN 27 HB2 0.01 0.00 0.02 -0.04 2.15 2.14 1x6fA4 GLN 27 HB3 -0.01 -0.05 0.18 -0.04 2.02 2.11 1x6fA4 GLN 27 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 1x6fA4 GLN 27 HG3 0.02 0.21 -0.20 -0.04 2.39 2.38 1x6fA4 GLN 27 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1x6fA4 GLN 27 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.57 1x6fA4 CYS 28 H 0.04 0.44 0.14 -0.55 8.50 8.57 1x6fA4 CYS 28 HA 0.08 0.11 0.42 -0.75 4.58 4.44 1x6fA4 CYS 28 HB2 0.10 0.14 0.08 -0.04 2.97 3.24 1x6fA4 CYS 28 HB3 0.15 -0.35 0.13 -0.04 2.97 2.87 1x6fA4 LYS 29 H 0.07 0.05 0.22 -0.55 8.42 8.21 1x6fA4 LYS 29 HA 0.06 0.31 0.88 -0.75 4.32 4.82 1x6fA4 LYS 29 HB2 0.05 0.08 0.11 -0.04 1.87 2.06 1x6fA4 LYS 29 HB3 0.03 0.04 -0.00 -0.04 1.79 1.81 1x6fA4 LYS 29 HG2 0.22 0.05 -0.38 -0.04 1.46 1.31 1x6fA4 LYS 29 HG3 0.06 0.05 -0.04 -0.04 1.46 1.49 1x6fA4 LYS 29 HD2 -0.04 0.06 0.01 -0.04 1.69 1.67 1x6fA4 LYS 29 HD3 -0.01 -0.15 0.11 -0.04 1.68 1.59 1x6fA4 LYS 29 HE2 -0.56 -0.11 0.03 -0.04 2.99 2.32 1x6fA4 LYS 29 HE3 -0.42 0.08 -0.03 -0.04 2.99 2.58 1x6fA4 HIS 30 H 0.17 -0.18 0.15 -0.55 8.41 8.00 1x6fA4 HIS 30 HA -0.10 0.27 0.71 -0.75 4.63 4.76 1x6fA4 HIS 30 HB2 -0.15 -0.14 0.17 -0.04 3.26 3.10 1x6fA4 HIS 30 HB3 -0.72 0.09 -0.02 -0.04 3.20 2.50 1x6fA4 HIS 30 HD2 -0.65 -0.00 0.01 -0.04 6.97 6.28 1x6fA4 HIS 30 HE1 -0.12 0.04 -0.03 -0.04 7.75 7.59 1x6fA4 CYS 31 H 0.24 -0.21 0.05 -0.55 8.50 8.03 1x6fA4 CYS 31 HA 0.09 0.34 0.84 -0.75 4.58 5.10 1x6fA4 CYS 31 HB2 0.16 0.09 0.01 -0.04 2.97 3.18 1x6fA4 CYS 31 HB3 0.31 0.06 -0.06 -0.04 2.97 3.24 1x6fA4 ASP 32 H 0.12 -0.29 -0.22 -0.55 8.40 7.47 1x6fA4 ASP 32 HA 0.05 0.32 0.20 -0.75 4.63 4.45 1x6fA4 ASP 32 HB2 0.04 -0.02 -0.37 -0.04 2.71 2.32 1x6fA4 ASP 32 HB3 0.04 0.21 0.25 -0.04 2.70 3.16 1x6fA4 SER 33 H 0.06 -0.20 -0.08 -0.55 8.46 7.69 1x6fA4 SER 33 HA -0.00 0.27 0.58 -0.75 4.49 4.58 1x6fA4 SER 33 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.89 1x6fA4 SER 33 HB3 -0.19 -0.08 -0.04 -0.04 3.93 3.58 1x6fA4 LYS 34 H -0.05 0.18 0.12 -0.55 8.42 8.12 1x6fA4 LYS 34 HA 0.01 0.41 0.96 -0.75 4.32 4.94 1x6fA4 LYS 34 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1x6fA4 LYS 34 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.64 1x6fA4 LYS 34 HG2 0.02 0.05 -0.16 -0.04 1.46 1.32 1x6fA4 LYS 34 HG3 0.01 0.04 -0.26 -0.04 1.46 1.21 1x6fA4 LYS 34 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1x6fA4 LYS 34 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.53 1x6fA4 LYS 34 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1x6fA4 LYS 34 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 1x6fA4 LEU 35 H 0.03 0.59 0.25 -0.55 8.37 8.70 1x6fA4 LEU 35 HA -0.07 0.21 0.97 -0.75 4.35 4.71 1x6fA4 LEU 35 HB2 -0.03 0.03 0.00 -0.04 1.64 1.61 1x6fA4 LEU 35 HB3 -0.12 -0.08 -0.01 -0.04 1.64 1.38 1x6fA4 LEU 35 HG -0.13 0.05 -0.06 -0.04 1.64 1.46 1x6fA4 LEU 35 HD13 -0.30 0.10 -0.46 -0.04 0.93 0.23 1x6fA4 LEU 35 HD23 -0.08 0.02 -0.25 -0.04 0.89 0.53 1x6fA4 GLN 36 H -0.08 0.16 0.16 -0.55 8.47 8.16 1x6fA4 GLN 36 HA -0.04 0.13 0.43 -0.75 4.36 4.13 1x6fA4 GLN 36 HB2 -0.10 -0.11 0.19 -0.04 2.15 2.09 1x6fA4 GLN 36 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 1x6fA4 GLN 36 HG2 -0.03 0.05 0.06 -0.04 2.40 2.44 1x6fA4 GLN 36 HG3 -0.05 -0.01 0.11 -0.04 2.39 2.40 1x6fA4 GLN 36 HE21 -0.03 -0.01 0.04 -0.04 6.97 6.92 1x6fA4 GLN 36 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1x6fA4 SER 37 H -0.28 0.08 0.02 -0.55 8.46 7.72 1x6fA4 SER 37 HA -1.84 0.25 0.46 -0.75 4.49 2.62 1x6fA4 SER 37 HB2 -0.22 -0.06 -0.07 -0.04 3.95 3.56 1x6fA4 SER 37 HB3 -0.30 -0.12 0.18 -0.04 3.93 3.65 1x6fA4 THR 38 H -0.58 0.30 0.14 -0.55 8.28 7.59 1x6fA4 THR 38 HA -0.08 0.07 0.40 -0.75 4.39 4.02 1x6fA4 THR 38 HB -0.02 -0.01 0.14 -0.04 4.32 4.39 1x6fA4 THR 38 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1x6fA4 ALA 39 H -0.11 0.16 -0.12 -0.55 8.40 7.78 1x6fA4 ALA 39 HA -0.04 0.09 0.32 -0.75 4.34 3.95 1x6fA4 ALA 39 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 1x6fA4 GLU 40 H -0.15 0.31 -0.76 -0.55 8.60 7.46 1x6fA4 GLU 40 HA -0.04 0.16 0.76 -0.75 4.29 4.41 1x6fA4 GLU 40 HB2 -0.14 0.07 0.18 -0.04 2.09 2.16 1x6fA4 GLU 40 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 1x6fA4 GLU 40 HG2 -0.08 -0.02 -0.07 -0.04 2.34 2.12 1x6fA4 GLU 40 HG3 -0.09 -0.13 0.11 -0.04 2.34 2.19 1x6fA4 LEU 41 H -0.10 0.35 0.22 -0.55 8.37 8.30 1x6fA4 LEU 41 HA 0.10 0.00 0.44 -0.75 4.35 4.14 1x6fA4 LEU 41 HB2 0.04 -0.00 0.04 -0.04 1.64 1.67 1x6fA4 LEU 41 HB3 0.05 0.04 0.08 -0.04 1.64 1.77 1x6fA4 LEU 41 HG 0.11 -0.02 -0.02 -0.04 1.64 1.66 1x6fA4 LEU 41 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 1x6fA4 LEU 41 HD23 0.16 0.01 -0.07 -0.04 0.89 0.95 1x6fA4 THR 42 H -0.01 0.72 -0.12 -0.55 8.28 8.32 1x6fA4 THR 42 HA -0.00 0.04 0.35 -0.75 4.39 4.03 1x6fA4 THR 42 HB -0.01 0.10 -0.04 -0.04 4.32 4.32 1x6fA4 THR 42 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1x6fA4 SER 43 H -0.00 0.20 -0.47 -0.55 8.46 7.64 1x6fA4 SER 43 HA -0.02 0.13 0.64 -0.75 4.49 4.49 1x6fA4 SER 43 HB2 -0.00 0.08 0.20 -0.04 3.95 4.19 1x6fA4 SER 43 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 1x6fA4 HIS 44 H 0.07 0.67 0.11 -0.55 8.41 8.72 1x6fA4 HIS 44 HA -0.08 0.06 0.42 -0.75 4.63 4.27 1x6fA4 HIS 44 HB2 -0.05 0.01 0.09 -0.04 3.26 3.27 1x6fA4 HIS 44 HB3 -0.05 0.02 0.18 -0.04 3.20 3.30 1x6fA4 HIS 44 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 1x6fA4 HIS 44 HE1 -0.03 0.04 -0.04 -0.04 7.75 7.67 1x6fA4 LEU 45 H -0.04 0.69 -0.12 -0.55 8.37 8.35 1x6fA4 LEU 45 HA -0.37 -0.05 0.39 -0.75 4.35 3.57 1x6fA4 LEU 45 HB2 -0.05 0.17 0.12 -0.04 1.64 1.84 1x6fA4 LEU 45 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.47 1x6fA4 LEU 45 HG 0.06 0.00 0.08 -0.04 1.64 1.74 1x6fA4 LEU 45 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1x6fA4 LEU 45 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1x6fA4 ASN 46 H -0.09 0.31 -0.36 -0.55 8.53 7.84 1x6fA4 ASN 46 HA -0.04 -0.03 0.34 -0.75 4.76 4.28 1x6fA4 ASN 46 HB2 -0.05 0.34 0.17 -0.04 2.88 3.30 1x6fA4 ASN 46 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.67 1x6fA4 ASN 46 HD21 -0.02 -0.02 0.18 -0.04 7.03 7.13 1x6fA4 ASN 46 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.68 1x6fA4 ILE 47 H -0.19 0.37 -0.56 -0.55 8.25 7.32 1x6fA4 ILE 47 HA -0.06 -0.00 0.37 -0.75 4.18 3.73 1x6fA4 ILE 47 HB -0.41 0.13 0.16 -0.04 1.89 1.73 1x6fA4 ILE 47 HG12 -0.06 -0.05 0.05 -0.04 1.49 1.40 1x6fA4 ILE 47 HG13 -0.12 0.09 0.12 -0.04 1.21 1.27 1x6fA4 ILE 47 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1x6fA4 ILE 47 HD13 -0.02 -0.04 0.07 -0.04 0.88 0.84 1x6fA4 HIS 48 H -0.34 0.45 -0.04 -0.55 8.41 7.93 1x6fA4 HIS 48 HA 0.03 0.02 0.40 -0.75 4.63 4.32 1x6fA4 HIS 48 HB2 -0.06 0.13 0.19 -0.04 3.26 3.49 1x6fA4 HIS 48 HB3 0.11 -0.02 0.02 -0.04 3.20 3.27 1x6fA4 HIS 48 HD2 -0.18 -0.04 0.06 -0.04 6.97 6.77 1x6fA4 HIS 48 HE1 0.10 0.03 -0.08 -0.04 7.75 7.75 1x6fA4 ASN 49 H 0.06 0.33 -0.15 -0.55 8.53 8.21 1x6fA4 ASN 49 HA 0.12 0.00 0.37 -0.75 4.76 4.50 1x6fA4 ASN 49 HB2 0.03 0.18 0.21 -0.04 2.88 3.26 1x6fA4 ASN 49 HB3 0.06 -0.00 0.01 -0.04 2.79 2.82 1x6fA4 ASN 49 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1x6fA4 ASN 49 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.64 1x6fA4 GLU 50 H 0.04 0.52 -0.02 -0.55 8.60 8.59 1x6fA4 GLU 50 HA 0.05 -0.01 0.35 -0.75 4.29 3.92 1x6fA4 GLU 50 HB2 0.03 0.14 0.14 -0.04 2.09 2.36 1x6fA4 GLU 50 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1x6fA4 GLU 50 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 1x6fA4 GLU 50 HG3 0.00 0.24 0.06 -0.04 2.34 2.60 1x6fA4 GLU 51 H 0.09 0.44 -0.28 -0.55 8.60 8.30 1x6fA4 GLU 51 HA 0.06 0.00 0.47 -0.75 4.29 4.07 1x6fA4 GLU 51 HB2 0.14 0.14 0.17 -0.04 2.09 2.50 1x6fA4 GLU 51 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 1x6fA4 GLU 51 HG2 0.05 0.02 0.08 -0.04 2.34 2.45 1x6fA4 GLU 51 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1x6fA4 PHE 52 H 0.24 0.70 0.04 -0.55 8.34 8.76 1x6fA4 PHE 52 HA 0.01 -0.04 0.40 -0.75 4.62 4.24 1x6fA4 PHE 52 HB2 0.05 0.04 0.12 -0.04 3.15 3.32 1x6fA4 PHE 52 HB3 0.03 0.06 0.15 -0.04 3.06 3.26 1x6fA4 PHE 52 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 1x6fA4 PHE 52 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 1x6fA4 PHE 52 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 1x6fA4 GLN 53 H 0.13 0.56 -0.23 -0.55 8.47 8.38 1x6fA4 GLN 53 HA -0.06 0.01 0.33 -0.75 4.36 3.88 1x6fA4 GLN 53 HB2 0.03 0.26 0.13 -0.04 2.15 2.53 1x6fA4 GLN 53 HB3 0.00 -0.03 -0.05 -0.04 2.02 1.91 1x6fA4 GLN 53 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 1x6fA4 GLN 53 HG3 0.09 -0.02 -0.00 -0.04 2.39 2.41 1x6fA4 GLN 53 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1x6fA4 GLN 53 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 1x6fA4 LYS 54 H 0.00 0.35 -0.27 -0.55 8.42 7.94 1x6fA4 LYS 54 HA -0.03 0.01 0.39 -0.75 4.32 3.93 1x6fA4 LYS 54 HB2 0.01 0.24 0.23 -0.04 1.87 2.30 1x6fA4 LYS 54 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.69 1x6fA4 LYS 54 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1x6fA4 LYS 54 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1x6fA4 LYS 54 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 1x6fA4 LYS 54 HD3 0.02 0.11 0.10 -0.04 1.68 1.87 1x6fA4 LYS 54 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 1x6fA4 LYS 54 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1x6fA4 ARG 55 H -0.09 0.41 -0.22 -0.55 8.46 8.01 1x6fA4 ARG 55 HA -0.07 -0.00 0.53 -0.75 4.34 4.05 1x6fA4 ARG 55 HB2 -0.26 0.17 0.21 -0.04 1.90 1.97 1x6fA4 ARG 55 HB3 -0.13 -0.04 0.06 -0.04 1.80 1.65 1x6fA4 ARG 55 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1x6fA4 ARG 55 HG3 -0.00 0.11 0.01 -0.04 1.67 1.75 1x6fA4 ARG 55 HD2 0.14 -0.01 0.01 -0.04 3.22 3.32 1x6fA4 ARG 55 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1x6fA4 ALA 56 H -0.29 0.57 -0.08 -0.55 8.40 8.04 1x6fA4 ALA 56 HA -0.18 0.20 0.45 -0.75 4.34 4.06 1x6fA4 ALA 56 HB3 -0.30 -0.02 0.13 -0.04 1.41 1.18 1x6fA4 LYS 57 H -0.09 0.27 -1.09 -0.55 8.42 6.96 1x6fA4 LYS 57 HA -0.05 0.14 0.73 -0.75 4.32 4.39 1x6fA4 LYS 57 HB2 -0.05 0.17 0.05 -0.04 1.87 2.01 1x6fA4 LYS 57 HB3 -0.04 -0.09 0.13 -0.04 1.79 1.75 1x6fA4 LYS 57 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1x6fA4 LYS 57 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.33 1x6fA4 LYS 57 HD2 -0.03 0.11 -0.05 -0.04 1.69 1.68 1x6fA4 LYS 57 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1x6fA4 LYS 57 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1x6fA4 LYS 57 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1x6fA4 ARG 58 H -0.04 0.18 0.09 -0.55 8.46 8.14 1x6fA4 ARG 58 HA -0.02 0.06 0.47 -0.75 4.34 4.09 1x6fA4 ARG 58 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1x6fA4 ARG 58 HB3 -0.03 0.01 0.20 -0.04 1.80 1.93 1x6fA4 ARG 58 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.59 1x6fA4 ARG 58 HG3 -0.02 0.03 -0.25 -0.04 1.67 1.38 1x6fA4 ARG 58 HD2 -0.02 0.02 0.08 -0.04 3.22 3.26 1x6fA4 ARG 58 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 1x6fA4 GLN 59 H -0.05 0.22 -0.02 -0.55 8.47 8.07 1x6fA4 GLN 59 HA -0.03 0.14 0.86 -0.75 4.36 4.58 1x6fA4 GLN 59 HB2 -0.02 0.04 -0.07 -0.04 2.15 2.05 1x6fA4 GLN 59 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 1x6fA4 GLN 59 HG2 -0.03 -0.06 0.08 -0.04 2.40 2.35 1x6fA4 GLN 59 HG3 -0.04 0.04 0.04 -0.04 2.39 2.39 1x6fA4 GLN 59 HE21 -0.02 0.01 -0.12 -0.04 6.97 6.80 1x6fA4 GLN 59 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1x6fA4 GLU 60 H -0.03 0.15 0.05 -0.55 8.60 8.22 1x6fA4 GLU 60 HA -0.08 0.14 0.58 -0.75 4.29 4.17 1x6fA4 GLU 60 HB2 -0.04 0.15 0.05 -0.04 2.09 2.21 1x6fA4 GLU 60 HB3 -0.02 -0.09 0.14 -0.04 1.99 1.97 1x6fA4 GLU 60 HG2 -0.02 -0.04 -0.27 -0.04 2.34 1.98 1x6fA4 GLU 60 HG3 -0.04 0.04 0.04 -0.04 2.34 2.33 1x6fA4 ARG 61 H -0.02 0.11 0.13 -0.55 8.46 8.13 1x6fA4 ARG 61 HA -0.01 0.25 0.65 -0.75 4.34 4.47 1x6fA4 ARG 61 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.79 1x6fA4 ARG 61 HB3 0.00 -0.09 0.09 -0.04 1.80 1.76 1x6fA4 ARG 61 HG2 0.00 0.16 -0.32 -0.04 1.67 1.48 1x6fA4 ARG 61 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1x6fA4 ARG 61 HD2 0.01 -0.11 0.08 -0.04 3.22 3.16 1x6fA4 ARG 61 HD3 0.01 0.16 0.16 -0.04 3.22 3.51 1x6fA4 ARG 62 H -0.00 0.17 0.07 -0.55 8.46 8.14 1x6fA4 ARG 62 HA -0.00 0.20 0.56 -0.75 4.34 4.33 1x6fA4 ARG 62 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.93 1x6fA4 ARG 62 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1x6fA4 ARG 62 HG2 -0.00 0.08 0.09 -0.04 1.67 1.80 1x6fA4 ARG 62 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 1x6fA4 ARG 62 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 1x6fA4 ARG 62 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1x6fA4 LYS 63 H -0.00 0.07 -0.96 -0.55 8.42 6.97 1x6fA4 LYS 63 HA -0.00 -0.04 0.26 -0.75 4.32 3.79 1x6fA4 LYS 63 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.83 1x6fA4 LYS 63 HB3 -0.00 0.07 -0.07 -0.04 1.79 1.75 1x6fA4 LYS 63 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1x6fA4 LYS 63 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 1x6fA4 LYS 63 HD2 -0.00 0.05 -0.08 -0.04 1.69 1.62 1x6fA4 LYS 63 HD3 -0.00 -0.11 0.04 -0.04 1.68 1.57 1x6fA4 LYS 63 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x6fA4 LYS 63 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1x6fA4 GLN 64 H -0.00 0.05 0.15 -0.55 8.47 8.12 1x6fA4 GLN 64 HA -0.00 -0.02 0.33 -0.75 4.36 3.92 1x6fA4 GLN 64 HB2 -0.00 0.30 0.27 -0.04 2.15 2.68 1x6fA4 GLN 64 HB3 -0.00 -0.04 0.17 -0.04 2.02 2.11 1x6fA4 GLN 64 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 1x6fA4 GLN 64 HG3 -0.00 -0.08 -0.47 -0.04 2.39 1.79 1x6fA4 GLN 64 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1x6fA4 GLN 64 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1x6fA4 LEU 65 H 0.00 0.06 0.04 -0.55 8.37 7.92 1x6fA4 LEU 65 HA 0.00 0.18 0.99 -0.75 4.35 4.77 1x6fA4 LEU 65 HB2 0.00 -0.11 0.06 -0.04 1.64 1.55 1x6fA4 LEU 65 HB3 0.00 0.29 -0.04 -0.04 1.64 1.86 1x6fA4 LEU 65 HG 0.00 0.00 0.14 -0.04 1.64 1.74 1x6fA4 LEU 65 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1x6fA4 LEU 65 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1x6fA4 LEU 66 H 0.00 0.23 0.09 -0.55 8.37 8.15 1x6fA4 LEU 66 HA 0.00 0.16 0.55 -0.75 4.35 4.31 1x6fA4 LEU 66 HB2 0.00 0.01 0.16 -0.04 1.64 1.78 1x6fA4 LEU 66 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1x6fA4 LEU 66 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1x6fA4 LEU 66 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1x6fA4 LEU 66 HD23 0.00 -0.03 -0.20 -0.04 0.89 0.61 1x6fA4 SER 67 H 0.00 -0.01 -0.63 -0.55 8.46 7.27 1x6fA4 SER 67 HA 0.01 0.04 0.46 -0.75 4.49 4.24 1x6fA4 SER 67 HB2 0.01 0.02 -0.01 -0.04 3.95 3.92 1x6fA4 SER 67 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1x6fA4 LYS 68 H 0.01 0.26 0.31 -0.55 8.42 8.44 1x6fA4 LYS 68 HA 0.01 0.09 0.69 -0.75 4.32 4.36 1x6fA4 LYS 68 HB2 0.01 0.04 -0.33 -0.04 1.87 1.55 1x6fA4 LYS 68 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.72 1x6fA4 LYS 68 HG2 0.02 0.14 0.04 -0.04 1.46 1.62 1x6fA4 LYS 68 HG3 0.01 -0.04 0.14 -0.04 1.46 1.54 1x6fA4 LYS 68 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1x6fA4 LYS 68 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1x6fA4 LYS 68 HE2 0.01 -0.03 0.00 -0.04 2.99 2.92 1x6fA4 LYS 68 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1x6fA4 GLN 69 H 0.02 0.15 0.16 -0.55 8.47 8.25 1x6fA4 GLN 69 HA 0.02 0.20 0.96 -0.75 4.36 4.78 1x6fA4 GLN 69 HB2 0.03 0.00 0.16 -0.04 2.15 2.30 1x6fA4 GLN 69 HB3 0.02 -0.02 -0.03 -0.04 2.02 1.95 1x6fA4 GLN 69 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 1x6fA4 GLN 69 HG3 0.04 0.08 -0.34 -0.04 2.39 2.13 1x6fA4 GLN 69 HE21 0.05 0.21 -0.02 -0.04 6.97 7.17 1x6fA4 GLN 69 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.63 1x6fA4 LYS 70 H 0.04 0.13 0.19 -0.55 8.42 8.23 1x6fA4 LYS 70 HA 0.13 0.22 0.94 -0.75 4.32 4.86 1x6fA4 LYS 70 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 1x6fA4 LYS 70 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 1x6fA4 LYS 70 HG2 0.05 0.08 -0.08 -0.04 1.46 1.47 1x6fA4 LYS 70 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.29 1x6fA4 LYS 70 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1x6fA4 LYS 70 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1x6fA4 LYS 70 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1x6fA4 LYS 70 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x6fA4 TYR 71 H 0.18 0.21 0.20 -0.55 8.29 8.33 1x6fA4 TYR 71 HA -0.00 0.17 0.88 -0.75 4.56 4.86 1x6fA4 TYR 71 HB2 -0.00 0.05 0.10 -0.04 3.06 3.18 1x6fA4 TYR 71 HB3 -0.00 0.01 -0.15 -0.04 2.98 2.80 1x6fA4 TYR 71 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.12 1x6fA4 TYR 71 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.77 1x6fA4 ALA 72 H 0.04 0.20 0.17 -0.55 8.40 8.27 1x6fA4 ALA 72 HA -0.26 0.19 0.94 -0.75 4.34 4.46 1x6fA4 ALA 72 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1x6fA4 ASP 73 H -0.11 0.04 0.15 -0.55 8.40 7.92 1x6fA4 ASP 73 HA -0.00 0.22 0.95 -0.75 4.63 5.05 1x6fA4 ASP 73 HB2 -0.08 -0.10 0.18 -0.04 2.71 2.66 1x6fA4 ASP 73 HB3 -0.04 0.14 0.03 -0.04 2.70 2.79 1x6fA4 GLY 74 H -0.09 -0.04 0.14 -0.55 8.43 7.89 1x6fA4 GLY 74 HA2 -0.18 -0.02 0.41 -0.51 4.01 3.72 1x6fA4 GLY 74 HA3 -0.10 0.14 0.44 -0.51 4.01 3.97 1x6fA4 ALA 75 H -0.51 0.23 0.21 -0.55 8.40 7.78 1x6fA4 ALA 75 HA -0.13 0.13 0.49 -0.75 4.34 4.07 1x6fA4 ALA 75 HB3 -0.13 0.04 -0.06 -0.04 1.41 1.22 1x6fA4 PHE 76 H -0.01 0.30 0.22 -0.55 8.34 8.30 1x6fA4 PHE 76 HA -0.03 0.11 0.56 -0.75 4.62 4.51 1x6fA4 PHE 76 HB2 -0.03 -0.02 -0.11 -0.04 3.15 2.94 1x6fA4 PHE 76 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.05 1x6fA4 PHE 76 HD2 -0.02 -0.04 0.01 -0.04 7.28 7.18 1x6fA4 PHE 76 HE2 -0.01 -0.03 0.03 -0.04 7.38 7.32 1x6fA4 PHE 76 HZ -0.01 -0.03 0.03 -0.04 7.32 7.27 1x6fA4 ALA 77 H 0.16 0.27 0.21 -0.55 8.40 8.49 1x6fA4 ALA 77 HA -0.10 0.07 0.47 -0.75 4.34 4.03 1x6fA4 ALA 77 HB3 -0.08 0.05 0.01 -0.04 1.41 1.35 1x6fA4 ASP 78 H -0.51 0.29 0.23 -0.55 8.40 7.86 1x6fA4 ASP 78 HA -0.24 0.11 0.57 -0.75 4.63 4.31 1x6fA4 ASP 78 HB2 -0.16 -0.06 -0.13 -0.04 2.71 2.33 1x6fA4 ASP 78 HB3 -0.12 0.07 0.08 -0.04 2.70 2.69 1x6fA4 PHE 79 H -0.00 0.23 0.21 -0.55 8.34 8.23 1x6fA4 PHE 79 HA 0.01 0.16 0.70 -0.75 4.62 4.73 1x6fA4 PHE 79 HB2 0.01 -0.00 -0.04 -0.04 3.15 3.08 1x6fA4 PHE 79 HB3 0.01 -0.01 0.17 -0.04 3.06 3.19 1x6fA4 PHE 79 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 1x6fA4 PHE 79 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.30 1x6fA4 PHE 79 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1x6fA4 LYS 80 H 0.20 0.28 0.22 -0.55 8.42 8.56 1x6fA4 LYS 80 HA 0.07 0.12 0.60 -0.75 4.32 4.35 1x6fA4 LYS 80 HB2 0.03 -0.01 0.09 -0.04 1.87 1.95 1x6fA4 LYS 80 HB3 0.04 0.07 -0.28 -0.04 1.79 1.58 1x6fA4 LYS 80 HG2 0.04 0.02 -0.33 -0.04 1.46 1.15 1x6fA4 LYS 80 HG3 0.03 0.02 -0.09 -0.04 1.46 1.37 1x6fA4 LYS 80 HD2 0.04 0.03 -0.09 -0.04 1.69 1.63 1x6fA4 LYS 80 HD3 0.09 -0.17 -0.04 -0.04 1.68 1.52 1x6fA4 LYS 80 HE2 0.08 0.01 0.03 -0.04 2.99 3.07 1x6fA4 LYS 80 HE3 0.06 0.00 0.01 -0.04 2.99 3.01 1x6fA4 GLN 81 H 0.03 0.23 0.12 -0.55 8.47 8.31 1x6fA4 GLN 81 HA 0.02 0.05 0.49 -0.75 4.36 4.17 1x6fA4 GLN 81 HB2 0.02 0.19 -0.07 -0.04 2.15 2.25 1x6fA4 GLN 81 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.90 1x6fA4 GLN 81 HG2 0.01 0.01 -0.20 -0.04 2.40 2.17 1x6fA4 GLN 81 HG3 0.01 0.02 0.10 -0.04 2.39 2.47 1x6fA4 GLN 81 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 1x6fA4 GLN 81 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1x6fA4 GLU 82 H 0.01 0.26 0.20 -0.55 8.60 8.52 1x6fA4 GLU 82 HA 0.01 0.16 0.77 -0.75 4.29 4.48 1x6fA4 GLU 82 HB2 0.01 -0.05 -0.03 -0.04 2.09 1.97 1x6fA4 GLU 82 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1x6fA4 GLU 82 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 1x6fA4 GLU 82 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1x6fA4 SER 83 H 0.00 0.29 0.22 -0.55 8.46 8.43 1x6fA4 SER 83 HA 0.00 0.11 0.56 -0.75 4.49 4.42 1x6fA4 SER 83 HB2 0.00 -0.04 -0.15 -0.04 3.95 3.72 1x6fA4 SER 83 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 1x6fA4 GLY 84 H 0.00 0.18 0.08 -0.55 8.43 8.14 1x6fA4 GLY 84 HA2 0.00 0.06 0.49 -0.51 4.01 4.05 1x6fA4 GLY 84 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 1x6fA4 PRO 85 HA 0.00 0.09 0.43 -0.51 4.44 4.46 1x6fA4 PRO 85 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 1x6fA4 PRO 85 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1x6fA4 PRO 85 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1x6fA4 PRO 85 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1x6fA4 PRO 85 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 1x6fA4 PRO 85 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 1x6fA4 SER 86 H 0.00 0.21 0.13 -0.55 8.46 8.25 1x6fA4 SER 86 HA 0.00 0.00 0.50 -0.75 4.49 4.24 1x6fA4 SER 86 HB2 0.00 0.10 -0.06 -0.04 3.95 3.94 1x6fA4 SER 86 HB3 0.00 0.17 -0.10 -0.04 3.93 3.97 1x6fA4 SER 87 H 0.00 0.08 0.10 -0.55 8.46 8.09 1x6fA4 SER 87 HA 0.00 0.18 0.81 -0.75 4.49 4.73 1x6fA4 SER 87 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 1x6fA4 SER 87 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x6fA4 GLY 88 H 0.00 -0.01 0.05 -0.55 8.43 7.93 1x6fA4 GLY 88 HA2 0.00 0.27 0.62 -0.51 4.01 4.38 1x6fA4 GLY 88 HA3 0.00 0.04 0.18 -0.51 4.01 3.73