============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 -7.042 5.556 9.389 -99.200 -91.000 TRP6 3 1.020 -8.204 6.361 7.520 -99.200 -91.000 PHE 5 1.000 -1.743 -0.255 2.922 -99.200 -91.000 HIS 17 0.900 10.613 4.026 8.806 -99.200 -91.000 PHE 22 1.000 7.214 -0.371 2.305 -99.200 -91.000 TYR 25 0.840 12.177 0.295 -0.874 -99.200 -91.000 TYR 28 0.840 6.719 6.076 -9.115 -99.200 -91.000 HIS 48 0.900 -2.394 -0.249 -1.572 -99.200 -91.000 TYR 52 0.840 -5.193 2.459 -1.249 -99.200 -91.000 PHE 63 1.000 -19.747 8.789 -2.493 -99.200 -91.000 TYR 69 0.840 -2.121 7.230 -0.463 -99.200 -91.000 TYR 73 0.840 -7.358 -2.546 5.995 -99.200 -91.000 TYR 75 0.840 -5.805 -3.174 12.296 -99.200 -91.000 PHE 94 1.000 -11.989 -2.837 -5.590 -99.200 -91.000 PHE 106 1.000 3.429 -2.198 -0.003 -99.200 -91.000 TYR 111 0.840 11.157 -5.278 1.311 -99.200 -91.000 HIS 115 0.900 15.508 0.329 -4.976 -99.200 -91.000 TYR 123 0.840 18.264 6.268 -8.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfwA3 ALA 1 HA -0.35 -0.19 -0.27 -0.75 4.34 2.77 1sfwA3 ALA 1 HB3 -1.02 0.05 -0.35 -0.04 1.41 0.04 1sfwA3 LEU 2 H -0.45 0.12 -0.13 -0.55 8.37 7.36 1sfwA3 LEU 2 HA 0.06 0.17 0.51 -0.75 4.35 4.34 1sfwA3 LEU 2 HB2 0.17 0.03 0.01 -0.04 1.64 1.81 1sfwA3 LEU 2 HB3 0.15 0.00 0.05 -0.04 1.64 1.80 1sfwA3 LEU 2 HG 0.15 -0.07 -0.18 -0.04 1.64 1.50 1sfwA3 LEU 2 HD13 -0.33 0.03 -0.07 -0.04 0.93 0.52 1sfwA3 LEU 2 HD23 0.19 -0.00 -0.09 -0.04 0.89 0.95 1sfwA3 TRP 3 H 0.10 0.17 -0.00 -0.55 7.97 7.69 1sfwA3 TRP 3 HA 0.02 0.07 0.36 -0.75 4.62 4.31 1sfwA3 TRP 3 HB2 0.03 0.08 -0.01 -0.04 3.23 3.29 1sfwA3 TRP 3 HB3 0.04 0.02 0.08 -0.04 3.23 3.32 1sfwA3 TRP 3 HD1 0.05 0.05 -0.29 -0.04 7.22 6.98 1sfwA3 TRP 3 HE1 0.06 0.04 -0.08 -0.04 10.20 10.18 1sfwA3 TRP 3 HE3 0.06 -0.02 0.04 -0.04 7.59 7.62 1sfwA3 TRP 3 HZ2 0.04 0.06 0.00 -0.04 7.44 7.50 1sfwA3 TRP 3 HZ3 0.04 0.07 0.05 -0.04 7.13 7.25 1sfwA3 TRP 3 HH2 0.02 0.23 0.12 -0.04 7.19 7.52 1sfwA3 GLN 4 H -1.43 0.02 -0.61 -0.55 8.47 5.91 1sfwA3 GLN 4 HA -0.20 0.12 0.47 -0.75 4.36 4.00 1sfwA3 GLN 4 HB2 -0.85 -0.02 -0.18 -0.04 2.15 1.06 1sfwA3 GLN 4 HB3 -0.17 0.03 -0.18 -0.04 2.02 1.66 1sfwA3 GLN 4 HG2 0.21 0.00 -0.04 -0.04 2.40 2.52 1sfwA3 GLN 4 HG3 0.09 -0.01 -0.12 -0.04 2.39 2.30 1sfwA3 GLN 4 HE21 0.22 0.05 0.02 -0.04 6.97 7.21 1sfwA3 GLN 4 HE22 0.12 -0.02 -0.07 -0.04 7.69 7.69 1sfwA3 PHE 5 H -0.36 0.44 -0.14 -0.55 8.34 7.73 1sfwA3 PHE 5 HA -0.05 0.04 0.76 -0.75 4.62 4.61 1sfwA3 PHE 5 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.07 1sfwA3 PHE 5 HB3 -0.60 0.23 0.11 -0.04 3.06 2.77 1sfwA3 PHE 5 HD2 -0.28 0.05 -0.02 -0.04 7.28 6.99 1sfwA3 PHE 5 HE2 -0.46 0.01 -0.09 -0.04 7.38 6.80 1sfwA3 PHE 5 HZ -0.27 0.08 -0.09 -0.04 7.32 6.99 1sfwA3 ARG 6 H -0.14 0.72 -0.08 -0.55 8.46 8.41 1sfwA3 ARG 6 HA -0.31 -0.09 0.61 -0.75 4.34 3.79 1sfwA3 ARG 6 HB2 -0.03 0.08 0.08 -0.04 1.90 1.99 1sfwA3 ARG 6 HB3 -0.09 -0.06 0.14 -0.04 1.80 1.75 1sfwA3 ARG 6 HG2 -0.04 0.15 -0.22 -0.04 1.67 1.52 1sfwA3 ARG 6 HG3 -0.07 -0.08 -0.09 -0.04 1.67 1.39 1sfwA3 ARG 6 HD2 -0.47 -0.04 -0.15 -0.04 3.22 2.52 1sfwA3 ARG 6 HD3 -1.04 0.01 -0.32 -0.04 3.22 1.83 1sfwA3 SER 7 H -0.23 0.16 -0.90 -0.55 8.46 6.94 1sfwA3 SER 7 HA -0.04 0.20 0.51 -0.75 4.49 4.40 1sfwA3 SER 7 HB2 -0.67 0.12 0.09 -0.04 3.95 3.45 1sfwA3 SER 7 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1sfwA3 MET 8 H -0.21 0.29 -0.02 -0.55 8.47 7.98 1sfwA3 MET 8 HA -0.06 0.00 0.57 -0.75 4.52 4.28 1sfwA3 MET 8 HB2 -0.10 0.16 0.13 -0.04 2.15 2.30 1sfwA3 MET 8 HB3 -0.06 0.02 0.06 -0.04 2.03 2.00 1sfwA3 MET 8 HG2 0.02 0.00 -0.12 -0.04 2.63 2.49 1sfwA3 MET 8 HG3 -0.30 0.04 0.05 -0.04 2.56 2.31 1sfwA3 MET 8 HE3 -0.08 0.03 0.09 -0.04 2.10 2.10 1sfwA3 ILE 9 H -0.29 0.19 0.09 -0.55 8.25 7.70 1sfwA3 ILE 9 HA -0.16 0.19 0.54 -0.75 4.18 4.00 1sfwA3 ILE 9 HB -0.50 -0.11 0.03 -0.04 1.89 1.27 1sfwA3 ILE 9 HG12 -0.61 -0.02 -0.15 -0.04 1.49 0.68 1sfwA3 ILE 9 HG13 -0.24 0.10 0.01 -0.04 1.21 1.04 1sfwA3 ILE 9 HG23 -0.53 -0.04 -0.10 -0.04 0.93 0.22 1sfwA3 ILE 9 HD13 -1.06 -0.05 -0.33 -0.04 0.88 -0.60 1sfwA3 LYS 10 H -0.10 0.01 -0.37 -0.55 8.42 7.41 1sfwA3 LYS 10 HA -0.03 0.12 0.56 -0.75 4.32 4.22 1sfwA3 LYS 10 HB2 -0.02 0.12 -0.20 -0.04 1.87 1.74 1sfwA3 LYS 10 HB3 -0.03 0.08 -0.30 -0.04 1.79 1.51 1sfwA3 LYS 10 HG2 -0.02 0.24 -0.08 -0.04 1.46 1.57 1sfwA3 LYS 10 HG3 -0.03 -0.14 -0.38 -0.04 1.46 0.87 1sfwA3 LYS 10 HD2 -0.05 -0.07 -0.12 -0.04 1.69 1.41 1sfwA3 LYS 10 HD3 -0.05 -0.03 -0.28 -0.04 1.68 1.27 1sfwA3 LYS 10 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1sfwA3 LYS 10 HE3 0.01 0.14 0.16 -0.04 2.99 3.26 1sfwA3 CYS 11 H -0.04 0.17 0.17 -0.55 8.50 8.25 1sfwA3 CYS 11 HA -0.01 0.46 0.73 -0.75 4.58 5.01 1sfwA3 CYS 11 HB2 0.03 0.10 0.06 -0.04 2.97 3.12 1sfwA3 CYS 11 HB3 0.04 -0.18 -0.06 -0.04 2.97 2.72 1sfwA3 ALA 12 H -0.05 0.17 -0.22 -0.55 8.40 7.76 1sfwA3 ALA 12 HA -0.02 0.19 0.67 -0.75 4.34 4.43 1sfwA3 ALA 12 HB3 -0.03 -0.05 0.10 -0.04 1.41 1.39 1sfwA3 ILE 13 H -0.02 -0.04 -0.50 -0.55 8.25 7.13 1sfwA3 ILE 13 HA -0.04 0.08 0.49 -0.75 4.18 3.97 1sfwA3 ILE 13 HB -0.01 0.03 -0.20 -0.04 1.89 1.67 1sfwA3 ILE 13 HG12 0.04 0.01 0.00 -0.04 1.49 1.51 1sfwA3 ILE 13 HG13 -0.00 0.04 -0.10 -0.04 1.21 1.11 1sfwA3 ILE 13 HG23 -0.03 -0.04 0.03 -0.04 0.93 0.85 1sfwA3 ILE 13 HD13 0.06 0.10 -0.22 -0.04 0.88 0.78 1sfwA3 PRO 14 HA -0.02 0.12 0.67 -0.51 4.44 4.71 1sfwA3 PRO 14 HB2 -0.03 -0.12 0.16 -0.04 2.28 2.25 1sfwA3 PRO 14 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1sfwA3 PRO 14 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 1sfwA3 PRO 14 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 1sfwA3 PRO 14 HD2 -0.04 0.01 0.23 -0.04 3.68 3.83 1sfwA3 PRO 14 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 1sfwA3 GLY 15 H -0.04 -0.04 0.02 -0.55 8.43 7.82 1sfwA3 GLY 15 HA2 -0.05 -0.08 0.22 -0.51 4.01 3.58 1sfwA3 GLY 15 HA3 -0.03 0.39 -0.43 -0.51 4.01 3.43 1sfwA3 SER 16 H -0.08 0.16 -0.05 -0.55 8.46 7.95 1sfwA3 SER 16 HA -0.09 0.18 0.76 -0.75 4.49 4.58 1sfwA3 SER 16 HB2 -0.14 0.04 -0.24 -0.04 3.95 3.56 1sfwA3 SER 16 HB3 -0.35 -0.03 0.11 -0.04 3.93 3.61 1sfwA3 HIS 17 H -0.85 0.09 0.08 -0.55 8.41 7.18 1sfwA3 HIS 17 HA 0.01 0.15 0.64 -0.75 4.63 4.67 1sfwA3 HIS 17 HB2 0.03 -0.13 -0.34 -0.04 3.26 2.78 1sfwA3 HIS 17 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1sfwA3 HIS 17 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 1sfwA3 HIS 17 HE1 -0.00 0.08 0.05 -0.04 7.75 7.83 1sfwA3 PRO 18 HA -0.04 0.35 0.07 -0.51 4.44 4.31 1sfwA3 PRO 18 HB2 -0.21 -0.02 -0.02 -0.04 2.28 1.99 1sfwA3 PRO 18 HB3 -0.14 -0.13 -0.15 -0.04 2.02 1.56 1sfwA3 PRO 18 HG2 -0.02 -0.15 0.09 -0.04 2.03 1.91 1sfwA3 PRO 18 HG3 -0.03 0.29 0.10 -0.04 2.03 2.35 1sfwA3 PRO 18 HD2 0.07 -0.02 0.15 -0.04 3.68 3.84 1sfwA3 PRO 18 HD3 0.02 0.33 0.13 -0.04 3.65 4.08 1sfwA3 LEU 19 H -0.02 0.06 -0.09 -0.55 8.37 7.77 1sfwA3 LEU 19 HA -0.05 0.11 0.44 -0.75 4.35 4.10 1sfwA3 LEU 19 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 1sfwA3 LEU 19 HB3 0.02 -0.27 0.23 -0.04 1.64 1.57 1sfwA3 LEU 19 HG -0.15 0.09 -0.10 -0.04 1.64 1.44 1sfwA3 LEU 19 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 1sfwA3 LEU 19 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1sfwA3 MET 20 H 0.01 0.15 0.11 -0.55 8.47 8.20 1sfwA3 MET 20 HA -0.06 -0.09 0.40 -0.75 4.52 4.01 1sfwA3 MET 20 HB2 -0.19 0.04 -0.04 -0.04 2.15 1.91 1sfwA3 MET 20 HB3 -0.28 0.12 0.07 -0.04 2.03 1.90 1sfwA3 MET 20 HG2 -0.03 0.07 0.08 -0.04 2.63 2.71 1sfwA3 MET 20 HG3 -0.00 -0.14 0.14 -0.04 2.56 2.53 1sfwA3 MET 20 HE3 0.08 -0.03 -0.05 -0.04 2.10 2.06 1sfwA3 ASP 21 H -0.13 0.24 0.33 -0.55 8.40 8.29 1sfwA3 ASP 21 HA -0.06 0.12 0.65 -0.75 4.63 4.59 1sfwA3 ASP 21 HB2 0.26 -0.11 0.21 -0.04 2.71 3.03 1sfwA3 ASP 21 HB3 0.14 0.32 0.15 -0.04 2.70 3.27 1sfwA3 PHE 22 H 0.10 -0.38 -0.96 -0.55 8.34 6.54 1sfwA3 PHE 22 HA -0.28 0.24 0.53 -0.75 4.62 4.36 1sfwA3 PHE 22 HB2 -0.26 -0.11 -0.05 -0.04 3.15 2.68 1sfwA3 PHE 22 HB3 -0.39 -0.20 -0.03 -0.04 3.06 2.40 1sfwA3 PHE 22 HD2 -0.49 0.07 -0.09 -0.04 7.28 6.73 1sfwA3 PHE 22 HE2 -0.28 0.05 0.02 -0.04 7.38 7.13 1sfwA3 PHE 22 HZ 0.07 0.26 0.07 -0.04 7.32 7.67 1sfwA3 ASN 23 H 0.05 -0.08 -0.06 -0.55 8.53 7.89 1sfwA3 ASN 23 HA 0.07 -0.32 0.58 -0.75 4.76 4.34 1sfwA3 ASN 23 HB2 0.04 -0.11 0.20 -0.04 2.88 2.97 1sfwA3 ASN 23 HB3 0.01 0.09 0.15 -0.04 2.79 3.00 1sfwA3 ASN 23 HD21 0.05 0.07 0.01 -0.04 7.03 7.11 1sfwA3 ASN 23 HD22 0.03 -0.02 0.05 -0.04 7.74 7.75 1sfwA3 ASN 24 H 0.02 0.24 -0.20 -0.55 8.53 8.04 1sfwA3 ASN 24 HA 0.03 0.07 0.51 -0.75 4.76 4.62 1sfwA3 ASN 24 HB2 -0.01 0.11 0.13 -0.04 2.88 3.08 1sfwA3 ASN 24 HB3 -0.00 0.03 -0.15 -0.04 2.79 2.62 1sfwA3 ASN 24 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1sfwA3 ASN 24 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.76 1sfwA3 TYR 25 H 0.05 0.14 -0.56 -0.55 8.29 7.37 1sfwA3 TYR 25 HA -0.14 -0.01 0.14 -0.75 4.56 3.79 1sfwA3 TYR 25 HB2 -0.16 0.22 -0.29 -0.04 3.06 2.79 1sfwA3 TYR 25 HB3 -0.11 -0.10 -0.06 -0.04 2.98 2.67 1sfwA3 TYR 25 HD2 -0.18 -0.03 -0.06 -0.04 7.15 6.84 1sfwA3 TYR 25 HE2 -0.26 -0.16 -0.01 -0.04 6.85 6.38 1sfwA3 GLY 26 H -0.05 0.14 -0.13 -0.55 8.43 7.85 1sfwA3 GLY 26 HA2 0.03 -0.05 0.31 -0.51 4.01 3.79 1sfwA3 GLY 26 HA3 -0.02 0.05 0.58 -0.51 4.01 4.11 1sfwA3 CYS 27 H -0.34 0.34 0.16 -0.55 8.50 8.11 1sfwA3 CYS 27 HA -0.11 -0.11 -0.45 -0.75 4.58 3.17 1sfwA3 CYS 27 HB2 -0.25 0.16 -0.01 -0.04 2.97 2.83 1sfwA3 CYS 27 HB3 -0.04 0.00 -0.02 -0.04 2.97 2.87 1sfwA3 TYR 28 H -0.04 0.24 0.01 -0.55 8.29 7.95 1sfwA3 TYR 28 HA 0.10 0.15 0.04 -0.75 4.56 4.09 1sfwA3 TYR 28 HB2 0.10 0.09 -0.18 -0.04 3.06 3.03 1sfwA3 TYR 28 HB3 0.09 0.02 -0.49 -0.04 2.98 2.55 1sfwA3 TYR 28 HD2 0.07 -0.04 -0.18 -0.04 7.15 6.97 1sfwA3 TYR 28 HE2 0.05 -0.05 -0.34 -0.04 6.85 6.47 1sfwA3 CYS 29 H 0.03 0.09 -0.29 -0.55 8.50 7.78 1sfwA3 CYS 29 HA 0.08 0.07 0.59 -0.75 4.58 4.57 1sfwA3 CYS 29 HB2 0.07 0.12 -0.05 -0.04 2.97 3.07 1sfwA3 CYS 29 HB3 0.03 -0.13 0.11 -0.04 2.97 2.94 1sfwA3 GLY 30 H 0.01 0.10 -0.20 -0.55 8.43 7.80 1sfwA3 GLY 30 HA2 -0.03 0.23 0.43 -0.51 4.01 4.13 1sfwA3 GLY 30 HA3 -0.16 -0.14 0.11 -0.51 4.01 3.32 1sfwA3 LEU 31 H 0.09 -0.09 -0.15 -0.55 8.37 7.67 1sfwA3 LEU 31 HA 0.37 0.22 0.69 -0.75 4.35 4.88 1sfwA3 LEU 31 HB2 0.19 0.03 -0.07 -0.04 1.64 1.75 1sfwA3 LEU 31 HB3 0.11 -0.21 0.10 -0.04 1.64 1.60 1sfwA3 LEU 31 HG 0.14 0.00 -0.06 -0.04 1.64 1.68 1sfwA3 LEU 31 HD13 0.24 0.02 -0.12 -0.04 0.93 1.03 1sfwA3 LEU 31 HD23 0.12 -0.02 0.00 -0.04 0.89 0.95 1sfwA3 GLY 32 H 0.12 -0.06 0.21 -0.55 8.43 8.16 1sfwA3 GLY 32 HA2 0.13 0.02 0.06 -0.51 4.01 3.71 1sfwA3 GLY 32 HA3 0.10 0.04 0.33 -0.51 4.01 3.97 1sfwA3 GLY 33 H 0.11 0.05 0.15 -0.55 8.43 8.20 1sfwA3 GLY 33 HA2 0.12 -0.01 0.33 -0.51 4.01 3.94 1sfwA3 GLY 33 HA3 0.24 0.02 0.44 -0.51 4.01 4.20 1sfwA3 SER 34 H 0.12 0.18 0.14 -0.55 8.46 8.35 1sfwA3 SER 34 HA -0.22 0.15 0.43 -0.75 4.49 4.10 1sfwA3 SER 34 HB2 -0.11 0.02 0.05 -0.04 3.95 3.87 1sfwA3 SER 34 HB3 -0.02 0.15 -0.10 -0.04 3.93 3.92 1sfwA3 GLY 35 H -0.63 0.28 0.08 -0.55 8.43 7.62 1sfwA3 GLY 35 HA2 -0.26 0.01 0.27 -0.51 4.01 3.52 1sfwA3 GLY 35 HA3 -0.51 0.10 0.62 -0.51 4.01 3.70 1sfwA3 THR 36 H -0.07 0.34 0.16 -0.55 8.28 8.16 1sfwA3 THR 36 HA 0.08 0.13 0.61 -0.75 4.39 4.46 1sfwA3 THR 36 HB 0.05 0.04 -0.01 -0.04 4.32 4.37 1sfwA3 THR 36 HG23 0.03 0.01 0.10 -0.04 1.22 1.33 1sfwA3 PRO 37 HA 0.21 0.14 -0.03 -0.51 4.44 4.24 1sfwA3 PRO 37 HB2 0.09 -0.30 -0.05 -0.04 2.28 1.98 1sfwA3 PRO 37 HB3 0.22 0.23 0.04 -0.04 2.02 2.47 1sfwA3 PRO 37 HG2 0.08 0.05 -0.27 -0.04 2.03 1.85 1sfwA3 PRO 37 HG3 0.10 -0.00 -0.13 -0.04 2.03 1.95 1sfwA3 PRO 37 HD2 0.09 0.09 -0.02 -0.04 3.68 3.80 1sfwA3 PRO 37 HD3 0.13 0.12 0.19 -0.04 3.65 4.06 1sfwA3 VAL 38 H 0.00 -0.06 0.13 -0.55 8.24 7.76 1sfwA3 VAL 38 HA -0.02 0.26 0.89 -0.75 4.13 4.50 1sfwA3 VAL 38 HB -0.13 0.04 0.09 -0.04 2.12 2.07 1sfwA3 VAL 38 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.86 1sfwA3 VAL 38 HG23 -0.37 -0.03 0.06 -0.04 0.95 0.56 1sfwA3 ASP 39 H -0.05 -0.03 0.16 -0.55 8.40 7.93 1sfwA3 ASP 39 HA -0.06 0.22 0.57 -0.75 4.63 4.60 1sfwA3 ASP 39 HB2 -0.10 0.07 0.12 -0.04 2.71 2.76 1sfwA3 ASP 39 HB3 0.09 -0.30 0.06 -0.04 2.70 2.50 1sfwA3 GLU 40 H 0.02 0.26 0.18 -0.55 8.60 8.51 1sfwA3 GLU 40 HA 0.04 0.13 0.65 -0.75 4.29 4.36 1sfwA3 GLU 40 HB2 0.04 0.07 0.20 -0.04 2.09 2.36 1sfwA3 GLU 40 HB3 0.05 0.06 0.00 -0.04 1.99 2.07 1sfwA3 GLU 40 HG2 0.04 -0.00 0.12 -0.04 2.34 2.45 1sfwA3 GLU 40 HG3 0.05 0.05 0.07 -0.04 2.34 2.47 1sfwA3 LEU 41 H 0.04 0.19 -0.08 -0.55 8.37 7.96 1sfwA3 LEU 41 HA 0.12 0.11 0.45 -0.75 4.35 4.27 1sfwA3 LEU 41 HB2 -0.12 0.01 -0.03 -0.04 1.64 1.46 1sfwA3 LEU 41 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.59 1sfwA3 LEU 41 HG -1.04 0.01 -0.04 -0.04 1.64 0.53 1sfwA3 LEU 41 HD13 -0.77 0.02 -0.06 -0.04 0.93 0.08 1sfwA3 LEU 41 HD23 0.30 0.01 -0.10 -0.04 0.89 1.07 1sfwA3 ASP 42 H 0.09 -0.07 -0.36 -0.55 8.40 7.51 1sfwA3 ASP 42 HA 0.13 0.22 0.72 -0.75 4.63 4.95 1sfwA3 ASP 42 HB2 0.04 -0.32 0.16 -0.04 2.71 2.55 1sfwA3 ASP 42 HB3 0.05 0.15 0.13 -0.04 2.70 2.99 1sfwA3 ARG 43 H 0.09 0.49 -0.26 -0.55 8.46 8.23 1sfwA3 ARG 43 HA 0.10 0.08 0.61 -0.75 4.34 4.38 1sfwA3 ARG 43 HB2 0.07 0.05 0.20 -0.04 1.90 2.18 1sfwA3 ARG 43 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 1sfwA3 ARG 43 HG2 0.05 0.08 0.32 -0.04 1.67 2.08 1sfwA3 ARG 43 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 1sfwA3 ARG 43 HD2 0.06 0.03 -0.15 -0.04 3.22 3.11 1sfwA3 ARG 43 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 1sfwA3 CYS 44 H 0.11 0.31 0.05 -0.55 8.50 8.42 1sfwA3 CYS 44 HA 0.06 0.04 0.53 -0.75 4.58 4.46 1sfwA3 CYS 44 HB2 0.15 0.08 -0.01 -0.04 2.97 3.15 1sfwA3 CYS 44 HB3 -0.08 0.02 0.07 -0.04 2.97 2.94 1sfwA3 CYS 45 H 0.27 0.10 -0.56 -0.55 8.50 7.76 1sfwA3 CYS 45 HA 0.39 0.11 0.66 -0.75 4.58 4.98 1sfwA3 CYS 45 HB2 0.20 -0.10 0.07 -0.04 2.97 3.10 1sfwA3 CYS 45 HB3 0.20 0.42 0.19 -0.04 2.97 3.73 1sfwA3 GLU 46 H 0.18 0.40 0.08 -0.55 8.60 8.71 1sfwA3 GLU 46 HA 0.18 0.16 0.64 -0.75 4.29 4.52 1sfwA3 GLU 46 HB2 0.11 0.02 0.17 -0.04 2.09 2.35 1sfwA3 GLU 46 HB3 0.21 0.08 0.20 -0.04 1.99 2.44 1sfwA3 GLU 46 HG2 0.10 -0.05 0.12 -0.04 2.34 2.48 1sfwA3 GLU 46 HG3 0.10 0.14 0.16 -0.04 2.34 2.70 1sfwA3 THR 47 H 0.10 0.43 -0.25 -0.55 8.28 8.02 1sfwA3 THR 47 HA 0.04 -0.16 0.75 -0.75 4.39 4.26 1sfwA3 THR 47 HB 0.05 0.17 0.07 -0.04 4.32 4.57 1sfwA3 THR 47 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 1sfwA3 HIS 48 H 0.18 0.28 -0.38 -0.55 8.41 7.94 1sfwA3 HIS 48 HA -0.08 -0.03 0.66 -0.75 4.63 4.43 1sfwA3 HIS 48 HB2 -0.04 0.20 0.20 -0.04 3.26 3.58 1sfwA3 HIS 48 HB3 0.16 0.07 0.26 -0.04 3.20 3.66 1sfwA3 HIS 48 HD2 -0.37 0.12 -0.28 -0.04 6.97 6.40 1sfwA3 HIS 48 HE1 -2.40 -0.08 -0.08 -0.04 7.75 5.14 1sfwA3 ASP 49 H -0.03 -0.06 -0.57 -0.55 8.40 7.19 1sfwA3 ASP 49 HA 0.16 0.06 0.46 -0.75 4.63 4.56 1sfwA3 ASP 49 HB2 0.12 0.03 -0.37 -0.04 2.71 2.45 1sfwA3 ASP 49 HB3 0.08 -0.04 -0.02 -0.04 2.70 2.68 1sfwA3 ASN 50 H 0.05 0.35 0.02 -0.55 8.53 8.40 1sfwA3 ASN 50 HA 0.02 0.13 0.75 -0.75 4.76 4.91 1sfwA3 ASN 50 HB2 0.03 -0.00 0.21 -0.04 2.88 3.08 1sfwA3 ASN 50 HB3 0.02 -0.05 0.11 -0.04 2.79 2.83 1sfwA3 ASN 50 HD21 0.01 0.02 0.08 -0.04 7.03 7.10 1sfwA3 ASN 50 HD22 0.03 -0.08 0.00 -0.04 7.74 7.65 1sfwA3 CYS 51 H -0.01 0.41 0.25 -0.55 8.50 8.60 1sfwA3 CYS 51 HA 0.01 0.14 0.60 -0.75 4.58 4.57 1sfwA3 CYS 51 HB2 -0.14 -0.06 0.19 -0.04 2.97 2.92 1sfwA3 CYS 51 HB3 -0.05 -0.01 0.15 -0.04 2.97 3.02 1sfwA3 TYR 52 H 0.02 -0.01 -0.57 -0.55 8.29 7.18 1sfwA3 TYR 52 HA -0.26 0.13 0.66 -0.75 4.56 4.33 1sfwA3 TYR 52 HB2 -0.74 -0.11 -0.18 -0.04 3.06 1.99 1sfwA3 TYR 52 HB3 -0.19 0.08 -0.05 -0.04 2.98 2.78 1sfwA3 TYR 52 HD2 -0.12 0.04 -0.03 -0.04 7.15 6.99 1sfwA3 TYR 52 HE2 -0.22 -0.07 -0.03 -0.04 6.85 6.48 1sfwA3 ARG 53 H 0.05 0.45 0.06 -0.55 8.46 8.46 1sfwA3 ARG 53 HA -0.08 0.01 0.60 -0.75 4.34 4.10 1sfwA3 ARG 53 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 1sfwA3 ARG 53 HB3 0.01 0.36 0.29 -0.04 1.80 2.41 1sfwA3 ARG 53 HG2 0.01 -0.04 -0.18 -0.04 1.67 1.41 1sfwA3 ARG 53 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1sfwA3 ARG 53 HD2 0.03 0.02 0.18 -0.04 3.22 3.40 1sfwA3 ARG 53 HD3 0.04 -0.02 0.06 -0.04 3.22 3.25 1sfwA3 ASP 54 H 0.12 0.17 -0.49 -0.55 8.40 7.65 1sfwA3 ASP 54 HA 0.01 0.05 -0.14 -0.75 4.63 3.80 1sfwA3 ASP 54 HB2 0.11 0.12 0.04 -0.04 2.71 2.93 1sfwA3 ASP 54 HB3 0.34 0.01 -0.06 -0.04 2.70 2.95 1sfwA3 ALA 55 H 0.19 0.28 -0.31 -0.55 8.40 8.02 1sfwA3 ALA 55 HA -0.44 -0.10 0.63 -0.75 4.34 3.68 1sfwA3 ALA 55 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1sfwA3 LYS 56 H -0.10 0.64 0.17 -0.55 8.42 8.58 1sfwA3 LYS 56 HA -0.19 -0.00 0.53 -0.75 4.32 3.90 1sfwA3 LYS 56 HB2 -0.11 0.26 0.05 -0.04 1.87 2.04 1sfwA3 LYS 56 HB3 -0.12 -0.08 0.06 -0.04 1.79 1.61 1sfwA3 LYS 56 HG2 -0.06 -0.19 -0.25 -0.04 1.46 0.93 1sfwA3 LYS 56 HG3 -0.06 0.02 -0.25 -0.04 1.46 1.13 1sfwA3 LYS 56 HD2 -0.08 0.04 -0.05 -0.04 1.69 1.56 1sfwA3 LYS 56 HD3 -0.07 -0.03 0.04 -0.04 1.68 1.57 1sfwA3 LYS 56 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1sfwA3 LYS 56 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.76 1sfwA3 ASN 57 H -0.10 -0.02 -0.65 -0.55 8.53 7.22 1sfwA3 ASN 57 HA -0.07 0.32 0.67 -0.75 4.76 4.93 1sfwA3 ASN 57 HB2 -0.04 -0.08 -0.09 -0.04 2.88 2.63 1sfwA3 ASN 57 HB3 -0.04 0.06 -0.05 -0.04 2.79 2.71 1sfwA3 ASN 57 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 1sfwA3 ASN 57 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 1sfwA3 LEU 58 H -0.20 0.23 -0.26 -0.55 8.37 7.58 1sfwA3 LEU 58 HA -0.22 -0.06 0.29 -0.75 4.35 3.61 1sfwA3 LEU 58 HB2 -0.46 0.19 0.31 -0.04 1.64 1.65 1sfwA3 LEU 58 HB3 -0.25 -0.06 0.11 -0.04 1.64 1.39 1sfwA3 LEU 58 HG -0.29 -0.46 0.07 -0.04 1.64 0.91 1sfwA3 LEU 58 HD13 -0.98 -0.02 0.06 -0.04 0.93 -0.05 1sfwA3 LEU 58 HD23 -0.53 -0.01 -0.14 -0.04 0.89 0.17 1sfwA3 ASP 59 H -0.13 0.13 0.11 -0.55 8.40 7.96 1sfwA3 ASP 59 HA -0.03 0.17 0.51 -0.75 4.63 4.52 1sfwA3 ASP 59 HB2 -0.05 -0.14 0.13 -0.04 2.71 2.60 1sfwA3 ASP 59 HB3 -0.02 0.04 -0.06 -0.04 2.70 2.63 1sfwA3 SER 60 H -0.12 -0.07 -0.14 -0.55 8.46 7.59 1sfwA3 SER 60 HA -0.03 0.22 0.69 -0.75 4.49 4.61 1sfwA3 SER 60 HB2 -0.05 0.07 0.07 -0.04 3.95 3.99 1sfwA3 SER 60 HB3 -0.09 -0.13 0.10 -0.04 3.93 3.77 1sfwA3 CYS 61 H -0.14 -0.02 -0.29 -0.55 8.50 7.49 1sfwA3 CYS 61 HA -0.03 0.10 0.72 -0.75 4.58 4.62 1sfwA3 CYS 61 HB2 -0.17 0.09 0.16 -0.04 2.97 3.01 1sfwA3 CYS 61 HB3 -0.11 0.06 0.09 -0.04 2.97 2.97 1sfwA3 LYS 62 H -0.00 0.12 -0.06 -0.55 8.42 7.92 1sfwA3 LYS 62 HA -0.07 0.17 -0.12 -0.75 4.32 3.55 1sfwA3 LYS 62 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 1sfwA3 LYS 62 HB3 0.04 -0.09 0.00 -0.04 1.79 1.69 1sfwA3 LYS 62 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1sfwA3 LYS 62 HG3 -0.02 0.19 0.02 -0.04 1.46 1.61 1sfwA3 LYS 62 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1sfwA3 LYS 62 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1sfwA3 LYS 62 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1sfwA3 LYS 62 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1sfwA3 PHE 63 H 0.12 -0.08 -0.08 -0.55 8.34 7.75 1sfwA3 PHE 63 HA -0.02 0.18 0.68 -0.75 4.62 4.70 1sfwA3 PHE 63 HB2 -0.02 0.03 0.05 -0.04 3.15 3.18 1sfwA3 PHE 63 HB3 -0.02 -0.07 0.07 -0.04 3.06 3.00 1sfwA3 PHE 63 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.16 1sfwA3 PHE 63 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1sfwA3 PHE 63 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1sfwA3 LEU 64 H -0.77 -0.03 -0.14 -0.55 8.37 6.88 1sfwA3 LEU 64 HA -1.41 -0.19 0.15 -0.75 4.35 2.14 1sfwA3 LEU 64 HB2 -0.35 0.24 0.02 -0.04 1.64 1.51 1sfwA3 LEU 64 HB3 -0.28 -0.05 -0.26 -0.04 1.64 1.01 1sfwA3 LEU 64 HG -0.21 -0.03 -0.03 -0.04 1.64 1.32 1sfwA3 LEU 64 HD13 -0.28 -0.03 0.03 -0.04 0.93 0.61 1sfwA3 LEU 64 HD23 -0.51 -0.01 0.02 -0.04 0.89 0.34 1sfwA3 VAL 65 H -0.26 -0.01 0.01 -0.55 8.24 7.43 1sfwA3 VAL 65 HA -0.07 -0.09 0.33 -0.75 4.13 3.54 1sfwA3 VAL 65 HB -0.07 0.03 -0.09 -0.04 2.12 1.95 1sfwA3 VAL 65 HG13 -0.08 -0.04 -0.08 -0.04 0.97 0.73 1sfwA3 VAL 65 HG23 -0.14 0.01 -0.34 -0.04 0.95 0.44 1sfwA3 ASP 66 H 0.00 0.04 0.12 -0.55 8.40 8.02 1sfwA3 ASP 66 HA 0.00 0.10 0.54 -0.75 4.63 4.52 1sfwA3 ASP 66 HB2 0.02 -0.06 0.20 -0.04 2.71 2.82 1sfwA3 ASP 66 HB3 0.00 0.04 0.03 -0.04 2.70 2.72 1sfwA3 ASN 67 H -0.03 0.11 0.06 -0.55 8.53 8.12 1sfwA3 ASN 67 HA -0.09 0.26 0.64 -0.75 4.76 4.82 1sfwA3 ASN 67 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.78 1sfwA3 ASN 67 HB3 -0.20 0.03 0.07 -0.04 2.79 2.64 1sfwA3 ASN 67 HD21 -0.07 -0.01 0.01 -0.04 7.03 6.92 1sfwA3 ASN 67 HD22 -0.13 0.03 0.06 -0.04 7.74 7.66 1sfwA3 PRO 68 HA -0.24 0.10 0.47 -0.51 4.44 4.27 1sfwA3 PRO 68 HB2 -0.17 -0.00 0.09 -0.04 2.28 2.16 1sfwA3 PRO 68 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 1sfwA3 PRO 68 HG2 -0.26 0.06 0.01 -0.04 2.03 1.80 1sfwA3 PRO 68 HG3 -0.12 0.08 0.08 -0.04 2.03 2.03 1sfwA3 PRO 68 HD2 -0.20 0.09 0.19 -0.04 3.68 3.72 1sfwA3 PRO 68 HD3 -0.12 0.19 0.13 -0.04 3.65 3.80 1sfwA3 TYR 69 H -0.11 0.14 -0.73 -0.55 8.29 7.04 1sfwA3 TYR 69 HA -0.47 0.17 0.73 -0.75 4.56 4.24 1sfwA3 TYR 69 HB2 0.05 -0.00 0.14 -0.04 3.06 3.20 1sfwA3 TYR 69 HB3 0.11 -0.12 0.05 -0.04 2.98 2.99 1sfwA3 TYR 69 HD2 0.01 0.02 -0.22 -0.04 7.15 6.92 1sfwA3 TYR 69 HE2 0.15 0.00 -0.02 -0.04 6.85 6.94 1sfwA3 THR 70 H -0.16 0.08 -0.00 -0.55 8.28 7.64 1sfwA3 THR 70 HA 0.22 -0.07 0.19 -0.75 4.39 3.98 1sfwA3 THR 70 HB 0.12 0.03 -0.07 -0.04 4.32 4.35 1sfwA3 THR 70 HG23 0.33 0.03 0.21 -0.04 1.22 1.74 1sfwA3 GLU 71 H -0.09 0.03 0.10 -0.55 8.60 8.10 1sfwA3 GLU 71 HA 0.02 0.03 0.16 -0.75 4.29 3.74 1sfwA3 GLU 71 HB2 0.00 -0.04 0.25 -0.04 2.09 2.26 1sfwA3 GLU 71 HB3 0.00 0.25 0.22 -0.04 1.99 2.42 1sfwA3 GLU 71 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 1sfwA3 GLU 71 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.19 1sfwA3 SER 72 H -0.00 0.20 0.21 -0.55 8.46 8.32 1sfwA3 SER 72 HA 0.04 0.11 0.73 -0.75 4.49 4.61 1sfwA3 SER 72 HB2 0.07 -0.01 -0.06 -0.04 3.95 3.91 1sfwA3 SER 72 HB3 0.10 -0.11 -0.05 -0.04 3.93 3.83 1sfwA3 TYR 73 H 0.19 0.41 0.25 -0.55 8.29 8.58 1sfwA3 TYR 73 HA 0.03 -0.02 0.31 -0.75 4.56 4.14 1sfwA3 TYR 73 HB2 -0.03 -0.05 -0.15 -0.04 3.06 2.79 1sfwA3 TYR 73 HB3 0.11 0.06 -0.09 -0.04 2.98 3.02 1sfwA3 TYR 73 HD2 -0.10 0.13 -0.17 -0.04 7.15 6.97 1sfwA3 TYR 73 HE2 -0.12 0.00 -0.16 -0.04 6.85 6.52 1sfwA3 SER 74 H 0.08 0.79 0.20 -0.55 8.46 8.98 1sfwA3 SER 74 HA 0.13 0.04 0.45 -0.75 4.49 4.35 1sfwA3 SER 74 HB2 0.08 0.11 -0.04 -0.04 3.95 4.07 1sfwA3 SER 74 HB3 0.04 -0.34 0.11 -0.04 3.93 3.70 1sfwA3 TYR 75 H 0.11 0.03 0.06 -0.55 8.29 7.94 1sfwA3 TYR 75 HA -0.11 0.11 0.16 -0.75 4.56 3.97 1sfwA3 TYR 75 HB2 -0.13 0.09 0.14 -0.04 3.06 3.11 1sfwA3 TYR 75 HB3 -0.19 0.04 0.12 -0.04 2.98 2.91 1sfwA3 TYR 75 HD2 0.06 -0.06 0.08 -0.04 7.15 7.19 1sfwA3 TYR 75 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 1sfwA3 SER 76 H -0.19 -0.02 0.14 -0.55 8.46 7.85 1sfwA3 SER 76 HA -0.14 0.18 0.75 -0.75 4.49 4.53 1sfwA3 SER 76 HB2 -0.03 -0.05 -0.53 -0.04 3.95 3.29 1sfwA3 SER 76 HB3 0.01 -0.09 -0.15 -0.04 3.93 3.66 1sfwA3 CYS 77 H 0.00 -0.04 0.11 -0.55 8.50 8.02 1sfwA3 CYS 77 HA 0.03 0.21 -0.03 -0.75 4.58 4.03 1sfwA3 CYS 77 HB2 0.19 -0.13 0.01 -0.04 2.97 2.99 1sfwA3 CYS 77 HB3 0.13 0.04 0.04 -0.04 2.97 3.14 1sfwA3 SER 78 H 0.01 -0.02 0.15 -0.55 8.46 8.05 1sfwA3 SER 78 HA -0.00 0.16 0.63 -0.75 4.49 4.53 1sfwA3 SER 78 HB2 -0.01 -0.06 0.21 -0.04 3.95 4.05 1sfwA3 SER 78 HB3 -0.01 0.14 0.10 -0.04 3.93 4.12 1sfwA3 ASN 79 H -0.00 0.10 0.16 -0.55 8.53 8.24 1sfwA3 ASN 79 HA -0.00 0.08 0.56 -0.75 4.76 4.65 1sfwA3 ASN 79 HB2 -0.01 -0.11 0.13 -0.04 2.88 2.85 1sfwA3 ASN 79 HB3 -0.01 0.09 -0.07 -0.04 2.79 2.77 1sfwA3 ASN 79 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1sfwA3 ASN 79 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1sfwA3 THR 80 H -0.00 -0.18 -0.13 -0.55 8.28 7.42 1sfwA3 THR 80 HA 0.00 0.18 0.21 -0.75 4.39 4.03 1sfwA3 THR 80 HB -0.01 0.24 0.29 -0.04 4.32 4.80 1sfwA3 THR 80 HG23 -0.01 -0.07 -0.30 -0.04 1.22 0.80 1sfwA3 GLU 81 H 0.00 -0.11 0.12 -0.55 8.60 8.07 1sfwA3 GLU 81 HA -0.01 0.22 0.90 -0.75 4.29 4.65 1sfwA3 GLU 81 HB2 -0.01 -0.13 0.07 -0.04 2.09 1.98 1sfwA3 GLU 81 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.97 1sfwA3 GLU 81 HG2 -0.01 0.15 -0.07 -0.04 2.34 2.37 1sfwA3 GLU 81 HG3 -0.01 -0.08 -0.57 -0.04 2.34 1.64 1sfwA3 ILE 82 H -0.01 0.20 0.14 -0.55 8.25 8.03 1sfwA3 ILE 82 HA 0.01 0.14 0.53 -0.75 4.18 4.12 1sfwA3 ILE 82 HB 0.00 0.10 0.07 -0.04 1.89 2.03 1sfwA3 ILE 82 HG12 0.08 -0.05 -0.22 -0.04 1.49 1.27 1sfwA3 ILE 82 HG13 0.02 -0.14 -0.56 -0.04 1.21 0.49 1sfwA3 ILE 82 HG23 0.16 -0.02 0.06 -0.04 0.93 1.08 1sfwA3 ILE 82 HD13 -0.01 0.05 -0.32 -0.04 0.88 0.56 1sfwA3 THR 83 H -0.01 0.35 0.19 -0.55 8.28 8.26 1sfwA3 THR 83 HA -0.07 0.08 0.30 -0.75 4.39 3.95 1sfwA3 THR 83 HB -0.04 0.19 0.13 -0.04 4.32 4.57 1sfwA3 THR 83 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 1sfwA3 CYS 84 H -0.14 0.15 0.08 -0.55 8.50 8.04 1sfwA3 CYS 84 HA -0.71 0.12 0.88 -0.75 4.58 4.12 1sfwA3 CYS 84 HB2 -0.87 0.00 0.08 -0.04 2.97 2.15 1sfwA3 CYS 84 HB3 -0.70 0.09 -0.12 -0.04 2.97 2.20 1sfwA3 ASN 85 H -0.12 0.11 0.17 -0.55 8.53 8.15 1sfwA3 ASN 85 HA 0.00 0.11 0.79 -0.75 4.76 4.90 1sfwA3 ASN 85 HB2 0.06 -0.01 -0.05 -0.04 2.88 2.84 1sfwA3 ASN 85 HB3 0.06 0.13 -0.08 -0.04 2.79 2.85 1sfwA3 ASN 85 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1sfwA3 ASN 85 HD22 -0.02 -0.00 0.08 -0.04 7.74 7.75 1sfwA3 SER 86 H 0.02 0.11 -0.01 -0.55 8.46 8.03 1sfwA3 SER 86 HA -0.00 0.10 0.49 -0.75 4.49 4.32 1sfwA3 SER 86 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 1sfwA3 SER 86 HB3 -0.01 0.14 -0.03 -0.04 3.93 3.98 1sfwA3 LYS 87 H 0.02 -0.00 -0.07 -0.55 8.42 7.81 1sfwA3 LYS 87 HA 0.02 0.20 0.66 -0.75 4.32 4.44 1sfwA3 LYS 87 HB2 0.03 0.05 -0.04 -0.04 1.87 1.88 1sfwA3 LYS 87 HB3 0.03 0.21 -0.07 -0.04 1.79 1.91 1sfwA3 LYS 87 HG2 0.04 -0.29 -0.03 -0.04 1.46 1.14 1sfwA3 LYS 87 HG3 0.05 0.03 -0.11 -0.04 1.46 1.39 1sfwA3 LYS 87 HD2 0.04 -0.11 -0.28 -0.04 1.69 1.31 1sfwA3 LYS 87 HD3 0.07 -0.02 -0.18 -0.04 1.68 1.50 1sfwA3 LYS 87 HE2 0.04 0.07 -0.07 -0.04 2.99 3.00 1sfwA3 LYS 87 HE3 0.06 0.07 -0.06 -0.04 2.99 3.03 1sfwA3 ASN 88 H 0.03 -0.04 0.04 -0.55 8.53 8.02 1sfwA3 ASN 88 HA 0.04 -0.29 0.42 -0.75 4.76 4.17 1sfwA3 ASN 88 HB2 0.03 0.19 -0.00 -0.04 2.88 3.06 1sfwA3 ASN 88 HB3 0.03 -0.07 -0.00 -0.04 2.79 2.70 1sfwA3 ASN 88 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1sfwA3 ASN 88 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 1sfwA3 ASN 89 H 0.03 -0.25 -0.01 -0.55 8.53 7.75 1sfwA3 ASN 89 HA 0.02 0.27 0.23 -0.75 4.76 4.53 1sfwA3 ASN 89 HB2 0.02 -0.16 0.18 -0.04 2.88 2.88 1sfwA3 ASN 89 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 1sfwA3 ASN 89 HD21 0.02 0.06 0.06 -0.04 7.03 7.13 1sfwA3 ASN 89 HD22 0.01 -0.02 0.10 -0.04 7.74 7.79 1sfwA3 ALA 90 H -0.00 0.16 0.17 -0.55 8.40 8.19 1sfwA3 ALA 90 HA 0.08 0.13 0.43 -0.75 4.34 4.22 1sfwA3 ALA 90 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1sfwA3 CYS 91 H -0.04 0.14 0.11 -0.55 8.50 8.15 1sfwA3 CYS 91 HA -0.07 0.16 0.46 -0.75 4.58 4.37 1sfwA3 CYS 91 HB2 0.01 -0.20 0.01 -0.04 2.97 2.75 1sfwA3 CYS 91 HB3 0.01 0.14 -0.20 -0.04 2.97 2.88 1sfwA3 GLU 92 H 0.04 -0.17 -0.32 -0.55 8.60 7.61 1sfwA3 GLU 92 HA 0.08 0.27 0.76 -0.75 4.29 4.64 1sfwA3 GLU 92 HB2 0.08 0.02 -0.18 -0.04 2.09 1.97 1sfwA3 GLU 92 HB3 0.07 0.14 -0.06 -0.04 1.99 2.10 1sfwA3 GLU 92 HG2 0.05 -0.39 0.05 -0.04 2.34 2.01 1sfwA3 GLU 92 HG3 0.05 -0.18 -0.02 -0.04 2.34 2.16 1sfwA3 ALA 93 H 0.07 -0.12 -0.07 -0.55 8.40 7.73 1sfwA3 ALA 93 HA 0.07 0.10 0.56 -0.75 4.34 4.32 1sfwA3 ALA 93 HB3 0.05 0.07 0.08 -0.04 1.41 1.58 1sfwA3 PHE 94 H 0.19 0.52 0.06 -0.55 8.34 8.56 1sfwA3 PHE 94 HA 0.01 0.12 0.77 -0.75 4.62 4.76 1sfwA3 PHE 94 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 1sfwA3 PHE 94 HB3 0.01 0.11 0.11 -0.04 3.06 3.25 1sfwA3 PHE 94 HD2 0.01 0.02 -0.22 -0.04 7.28 7.04 1sfwA3 PHE 94 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 1sfwA3 PHE 94 HZ -0.01 -0.01 -0.26 -0.04 7.32 7.00 1sfwA3 ILE 95 H 0.26 0.15 -0.28 -0.55 8.25 7.82 1sfwA3 ILE 95 HA 0.22 0.09 0.45 -0.75 4.18 4.18 1sfwA3 ILE 95 HB 0.15 0.29 0.22 -0.04 1.89 2.51 1sfwA3 ILE 95 HG12 0.13 -0.16 -0.25 -0.04 1.49 1.17 1sfwA3 ILE 95 HG13 0.07 0.00 0.20 -0.04 1.21 1.44 1sfwA3 ILE 95 HG23 0.10 -0.03 0.07 -0.04 0.93 1.03 1sfwA3 ILE 95 HD13 0.11 -0.02 0.04 -0.04 0.88 0.97 1sfwA3 CYS 96 H 0.16 0.52 0.09 -0.55 8.50 8.72 1sfwA3 CYS 96 HA 0.14 -0.01 0.47 -0.75 4.58 4.42 1sfwA3 CYS 96 HB2 0.07 0.11 0.19 -0.04 2.97 3.30 1sfwA3 CYS 96 HB3 0.04 0.19 0.18 -0.04 2.97 3.34 1sfwA3 ASN 97 H 0.00 0.26 -0.45 -0.55 8.53 7.81 1sfwA3 ASN 97 HA -0.05 0.02 0.54 -0.75 4.76 4.51 1sfwA3 ASN 97 HB2 -0.04 0.04 0.15 -0.04 2.88 2.98 1sfwA3 ASN 97 HB3 -0.14 0.08 0.15 -0.04 2.79 2.85 1sfwA3 ASN 97 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.92 1sfwA3 ASN 97 HD22 -0.10 -0.00 0.03 -0.04 7.74 7.63 1sfwA3 CYS 98 H -0.15 0.38 0.06 -0.55 8.50 8.24 1sfwA3 CYS 98 HA -0.10 0.02 0.54 -0.75 4.58 4.29 1sfwA3 CYS 98 HB2 -0.16 0.08 0.17 -0.04 2.97 3.02 1sfwA3 CYS 98 HB3 -0.10 -0.02 -0.07 -0.04 2.97 2.75 1sfwA3 ASP 99 H -0.07 0.60 -0.04 -0.55 8.40 8.33 1sfwA3 ASP 99 HA -0.97 0.03 0.34 -0.75 4.63 3.28 1sfwA3 ASP 99 HB2 0.12 0.02 0.04 -0.04 2.71 2.86 1sfwA3 ASP 99 HB3 -0.19 -0.05 -0.04 -0.04 2.70 2.38 1sfwA3 ARG 100 H -0.01 0.42 -0.07 -0.55 8.46 8.24 1sfwA3 ARG 100 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1sfwA3 ARG 100 HB2 -0.06 0.15 0.14 -0.04 1.90 2.09 1sfwA3 ARG 100 HB3 -0.06 -0.03 -0.08 -0.04 1.80 1.58 1sfwA3 ARG 100 HG2 -0.09 0.13 0.06 -0.04 1.67 1.72 1sfwA3 ARG 100 HG3 -0.10 -0.11 -0.08 -0.04 1.67 1.35 1sfwA3 ARG 100 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 1sfwA3 ARG 100 HD3 -0.17 0.14 -0.36 -0.04 3.22 2.79 1sfwA3 ASN 101 H -0.10 0.57 -0.04 -0.55 8.53 8.41 1sfwA3 ASN 101 HA -0.10 0.00 0.59 -0.75 4.76 4.49 1sfwA3 ASN 101 HB2 -0.08 0.02 0.14 -0.04 2.88 2.92 1sfwA3 ASN 101 HB3 -0.10 0.08 0.09 -0.04 2.79 2.82 1sfwA3 ASN 101 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.93 1sfwA3 ASN 101 HD22 -0.07 0.04 -0.05 -0.04 7.74 7.62 1sfwA3 ALA 102 H -0.27 0.48 -0.29 -0.55 8.40 7.78 1sfwA3 ALA 102 HA -0.70 -0.03 0.69 -0.75 4.34 3.54 1sfwA3 ALA 102 HB3 -0.76 0.06 0.08 -0.04 1.41 0.75 1sfwA3 ALA 103 H -0.19 0.54 0.17 -0.55 8.40 8.37 1sfwA3 ALA 103 HA -0.18 0.00 0.40 -0.75 4.34 3.81 1sfwA3 ALA 103 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 1sfwA3 ILE 104 H -0.14 0.50 -0.23 -0.55 8.25 7.83 1sfwA3 ILE 104 HA -0.03 0.06 0.44 -0.75 4.18 3.90 1sfwA3 ILE 104 HB -0.11 0.07 0.12 -0.04 1.89 1.92 1sfwA3 ILE 104 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.30 1sfwA3 ILE 104 HG13 -0.04 -0.02 0.00 -0.04 1.21 1.12 1sfwA3 ILE 104 HG23 -0.05 -0.02 0.02 -0.04 0.93 0.84 1sfwA3 ILE 104 HD13 -0.05 0.05 -0.05 -0.04 0.88 0.79 1sfwA3 CYS 105 H -0.14 0.52 -0.02 -0.55 8.50 8.32 1sfwA3 CYS 105 HA 0.06 -0.07 0.29 -0.75 4.58 4.10 1sfwA3 CYS 105 HB2 -0.31 0.14 0.23 -0.04 2.97 3.00 1sfwA3 CYS 105 HB3 0.09 -0.09 0.05 -0.04 2.97 2.99 1sfwA3 PHE 106 H -0.11 0.64 -0.42 -0.55 8.34 7.90 1sfwA3 PHE 106 HA 0.46 -0.04 0.41 -0.75 4.62 4.70 1sfwA3 PHE 106 HB2 -0.12 0.09 0.06 -0.04 3.15 3.14 1sfwA3 PHE 106 HB3 -0.14 -0.02 -0.01 -0.04 3.06 2.85 1sfwA3 PHE 106 HD2 -0.22 -0.07 -0.22 -0.04 7.28 6.73 1sfwA3 PHE 106 HE2 -0.07 -0.07 -0.22 -0.04 7.38 6.98 1sfwA3 PHE 106 HZ -0.00 0.10 -0.13 -0.04 7.32 7.25 1sfwA3 SER 107 H 0.12 0.52 -0.04 -0.55 8.46 8.51 1sfwA3 SER 107 HA 0.03 0.08 0.88 -0.75 4.49 4.73 1sfwA3 SER 107 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.89 1sfwA3 SER 107 HB3 0.01 -0.15 -0.20 -0.04 3.93 3.55 1sfwA3 LYS 108 H 0.17 0.15 -0.25 -0.55 8.42 7.94 1sfwA3 LYS 108 HA 0.02 0.10 0.75 -0.75 4.32 4.43 1sfwA3 LYS 108 HB2 0.02 -0.09 0.04 -0.04 1.87 1.81 1sfwA3 LYS 108 HB3 -0.01 0.09 -0.19 -0.04 1.79 1.64 1sfwA3 LYS 108 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.31 1sfwA3 LYS 108 HG3 0.02 0.24 -0.06 -0.04 1.46 1.62 1sfwA3 LYS 108 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1sfwA3 LYS 108 HD3 0.00 -0.13 -0.29 -0.04 1.68 1.21 1sfwA3 LYS 108 HE2 0.02 0.02 -0.29 -0.04 2.99 2.71 1sfwA3 LYS 108 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 1sfwA3 ALA 109 H 0.23 0.52 0.20 -0.55 8.40 8.81 1sfwA3 ALA 109 HA 0.10 0.03 0.45 -0.75 4.34 4.17 1sfwA3 ALA 109 HB3 0.16 -0.05 0.04 -0.04 1.41 1.52 1sfwA3 PRO 110 HA 0.10 0.13 0.61 -0.51 4.44 4.77 1sfwA3 PRO 110 HB2 0.05 -0.13 0.25 -0.04 2.28 2.41 1sfwA3 PRO 110 HB3 0.05 0.05 0.17 -0.04 2.02 2.25 1sfwA3 PRO 110 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 1sfwA3 PRO 110 HG3 0.05 0.11 0.06 -0.04 2.03 2.21 1sfwA3 PRO 110 HD2 0.07 0.02 0.15 -0.04 3.68 3.88 1sfwA3 PRO 110 HD3 0.06 0.16 0.15 -0.04 3.65 3.99 1sfwA3 TYR 111 H 0.25 0.53 0.00 -0.55 8.29 8.52 1sfwA3 TYR 111 HA 0.11 -0.07 0.11 -0.75 4.56 3.95 1sfwA3 TYR 111 HB2 0.04 0.28 0.04 -0.04 3.06 3.38 1sfwA3 TYR 111 HB3 0.04 -0.07 -0.11 -0.04 2.98 2.80 1sfwA3 TYR 111 HD2 0.05 -0.08 -0.12 -0.04 7.15 6.97 1sfwA3 TYR 111 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 1sfwA3 ASN 112 H -0.16 0.15 0.05 -0.55 8.53 8.02 1sfwA3 ASN 112 HA 0.07 0.14 0.48 -0.75 4.76 4.70 1sfwA3 ASN 112 HB2 0.21 -0.10 0.16 -0.04 2.88 3.12 1sfwA3 ASN 112 HB3 0.03 -0.09 0.09 -0.04 2.79 2.78 1sfwA3 ASN 112 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1sfwA3 ASN 112 HD22 0.03 -0.07 0.05 -0.04 7.74 7.72 1sfwA3 LYS 113 H 0.12 0.21 -0.01 -0.55 8.42 8.19 1sfwA3 LYS 113 HA -0.11 0.11 0.57 -0.75 4.32 4.14 1sfwA3 LYS 113 HB2 0.13 0.05 0.14 -0.04 1.87 2.15 1sfwA3 LYS 113 HB3 0.43 0.04 0.03 -0.04 1.79 2.25 1sfwA3 LYS 113 HG2 0.10 0.08 0.05 -0.04 1.46 1.65 1sfwA3 LYS 113 HG3 0.21 -0.05 0.05 -0.04 1.46 1.63 1sfwA3 LYS 113 HD2 0.01 0.01 0.14 -0.04 1.69 1.81 1sfwA3 LYS 113 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1sfwA3 LYS 113 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1sfwA3 LYS 113 HE3 0.00 -0.08 -0.17 -0.04 2.99 2.70 1sfwA3 GLU 114 H -0.62 0.25 -0.19 -0.55 8.60 7.50 1sfwA3 GLU 114 HA -0.15 0.12 0.25 -0.75 4.29 3.76 1sfwA3 GLU 114 HB2 -0.08 0.11 -0.35 -0.04 2.09 1.73 1sfwA3 GLU 114 HB3 -0.17 -0.13 -0.58 -0.04 1.99 1.08 1sfwA3 GLU 114 HG2 -0.03 0.03 -0.08 -0.04 2.34 2.22 1sfwA3 GLU 114 HG3 -0.09 -0.09 -0.09 -0.04 2.34 2.03 1sfwA3 HIS 115 H -0.78 0.26 0.07 -0.55 8.41 7.43 1sfwA3 HIS 115 HA -0.31 0.02 0.74 -0.75 4.63 4.32 1sfwA3 HIS 115 HB2 -0.46 -0.04 0.16 -0.04 3.26 2.89 1sfwA3 HIS 115 HB3 -0.31 0.07 0.14 -0.04 3.20 3.05 1sfwA3 HIS 115 HD2 -0.21 0.02 0.08 -0.04 6.97 6.82 1sfwA3 HIS 115 HE1 -0.51 0.00 0.09 -0.04 7.75 7.29 1sfwA3 LYS 116 H -0.32 0.02 0.05 -0.55 8.42 7.62 1sfwA3 LYS 116 HA -0.40 0.13 0.58 -0.75 4.32 3.88 1sfwA3 LYS 116 HB2 -0.07 0.15 -0.02 -0.04 1.87 1.89 1sfwA3 LYS 116 HB3 -0.38 -0.18 -0.62 -0.04 1.79 0.57 1sfwA3 LYS 116 HG2 -0.11 0.09 -0.18 -0.04 1.46 1.21 1sfwA3 LYS 116 HG3 -0.14 -0.11 -0.14 -0.04 1.46 1.02 1sfwA3 LYS 116 HD2 -0.05 0.06 -0.38 -0.04 1.69 1.28 1sfwA3 LYS 116 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1sfwA3 LYS 116 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.86 1sfwA3 LYS 116 HE3 -0.04 -0.04 -0.11 -0.04 2.99 2.77 1sfwA3 ASN 117 H -0.18 -0.36 0.17 -0.55 8.53 7.61 1sfwA3 ASN 117 HA -0.05 0.16 0.52 -0.75 4.76 4.64 1sfwA3 ASN 117 HB2 -0.07 0.06 -0.11 -0.04 2.88 2.72 1sfwA3 ASN 117 HB3 -0.09 -0.09 0.13 -0.04 2.79 2.70 1sfwA3 ASN 117 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1sfwA3 ASN 117 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.63 1sfwA3 LEU 118 H -0.15 -0.12 0.15 -0.55 8.37 7.70 1sfwA3 LEU 118 HA -0.12 0.04 0.31 -0.75 4.35 3.83 1sfwA3 LEU 118 HB2 -0.04 0.13 -0.33 -0.04 1.64 1.36 1sfwA3 LEU 118 HB3 0.09 -0.16 0.14 -0.04 1.64 1.67 1sfwA3 LEU 118 HG -0.38 -0.03 0.12 -0.04 1.64 1.32 1sfwA3 LEU 118 HD13 -0.15 0.10 -0.26 -0.04 0.93 0.58 1sfwA3 LEU 118 HD23 -0.95 0.04 0.05 -0.04 0.89 -0.01 1sfwA3 ASP 119 H 0.20 0.02 0.08 -0.55 8.40 8.15 1sfwA3 ASP 119 HA 0.09 0.20 0.71 -0.75 4.63 4.87 1sfwA3 ASP 119 HB2 0.33 0.01 -0.54 -0.04 2.71 2.47 1sfwA3 ASP 119 HB3 0.14 -0.23 0.04 -0.04 2.70 2.60 1sfwA3 THR 120 H 0.15 -0.12 0.20 -0.55 8.28 7.96 1sfwA3 THR 120 HA 0.09 -0.08 0.29 -0.75 4.39 3.93 1sfwA3 THR 120 HB 0.06 0.03 0.03 -0.04 4.32 4.40 1sfwA3 THR 120 HG23 0.07 0.01 -0.31 -0.04 1.22 0.95 1sfwA3 LYS 121 H -0.05 -0.31 0.14 -0.55 8.42 7.65 1sfwA3 LYS 121 HA -0.01 0.18 0.52 -0.75 4.32 4.26 1sfwA3 LYS 121 HB2 -0.05 0.10 0.02 -0.04 1.87 1.90 1sfwA3 LYS 121 HB3 -0.02 0.25 -0.19 -0.04 1.79 1.79 1sfwA3 LYS 121 HG2 -0.15 -0.34 -0.01 -0.04 1.46 0.91 1sfwA3 LYS 121 HG3 -0.13 0.10 -0.03 -0.04 1.46 1.36 1sfwA3 LYS 121 HD2 -0.06 0.03 -0.08 -0.04 1.69 1.53 1sfwA3 LYS 121 HD3 -0.04 0.09 -0.11 -0.04 1.68 1.59 1sfwA3 LYS 121 HE2 -0.01 0.11 -0.63 -0.04 2.99 2.42 1sfwA3 LYS 121 HE3 -0.02 -0.26 -0.40 -0.04 2.99 2.27 1sfwA3 LYS 122 H -0.28 0.10 0.11 -0.55 8.42 7.80 1sfwA3 LYS 122 HA -0.19 0.21 0.53 -0.75 4.32 4.11 1sfwA3 LYS 122 HB2 -0.95 -0.27 0.22 -0.04 1.87 0.84 1sfwA3 LYS 122 HB3 -1.70 0.11 0.03 -0.04 1.79 0.19 1sfwA3 LYS 122 HG2 -0.34 0.10 0.05 -0.04 1.46 1.23 1sfwA3 LYS 122 HG3 -0.29 0.02 0.05 -0.04 1.46 1.20 1sfwA3 LYS 122 HD2 -0.69 -0.05 0.02 -0.04 1.69 0.92 1sfwA3 LYS 122 HD3 -0.21 0.07 0.01 -0.04 1.68 1.50 1sfwA3 LYS 122 HE2 -0.14 0.05 -0.01 -0.04 2.99 2.85 1sfwA3 LYS 122 HE3 -0.20 -0.08 -0.01 -0.04 2.99 2.66 1sfwA3 TYR 123 H -0.27 -0.34 0.07 -0.55 8.29 7.20 1sfwA3 TYR 123 HA -0.04 0.13 0.29 -0.75 4.56 4.19 1sfwA3 TYR 123 HB2 -0.01 -0.57 0.29 -0.04 3.06 2.74 1sfwA3 TYR 123 HB3 -0.02 0.28 0.08 -0.04 2.98 3.28 1sfwA3 TYR 123 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 1sfwA3 TYR 123 HE2 -0.02 0.10 -0.05 -0.04 6.85 6.84 1sfwA3 CYS 124 H 0.07 -0.45 -0.17 -0.55 8.50 7.40 1sfwA3 CYS 124 HA 0.14 0.26 0.54 -0.75 4.58 4.76 1sfwA3 CYS 124 HB2 0.07 0.12 -0.38 -0.04 2.97 2.74 1sfwA3 CYS 124 HB3 0.13 0.09 -0.06 -0.04 2.97 3.09