============================================================================= 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 -6.648 5.942 9.737 -99.200 -91.000 TRP6 3 1.020 -7.854 6.558 7.819 -99.200 -91.000 PHE 5 1.000 -1.398 -0.299 3.574 -99.200 -91.000 HIS 17 0.900 6.288 5.884 9.203 -99.200 -91.000 PHE 22 1.000 7.568 -0.639 2.091 -99.200 -91.000 TYR 25 0.840 12.447 0.361 -0.640 -99.200 -91.000 TYR 28 0.840 5.615 4.944 -7.731 -99.200 -91.000 HIS 48 0.900 -2.313 0.509 -1.060 -99.200 -91.000 TYR 52 0.840 -5.315 2.990 -0.963 -99.200 -91.000 PHE 63 1.000 -19.192 6.743 -2.739 -99.200 -91.000 TYR 69 0.840 -2.185 7.956 0.311 -99.200 -91.000 TYR 73 0.840 -6.997 -2.180 6.603 -99.200 -91.000 TYR 75 0.840 -5.229 -3.273 11.864 -99.200 -91.000 PHE 94 1.000 -12.018 -3.099 -5.462 -99.200 -91.000 PHE 106 1.000 3.655 -2.076 -0.177 -99.200 -91.000 TYR 111 0.840 11.029 -5.716 1.180 -99.200 -91.000 HIS 115 0.900 15.391 -0.009 -4.805 -99.200 -91.000 TYR 123 0.840 18.678 8.836 -6.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfwA4 ALA 1 HA -0.16 -0.14 0.20 -0.75 4.34 3.48 1sfwA4 ALA 1 HB3 -0.80 -0.01 -0.15 -0.04 1.41 0.41 1sfwA4 LEU 2 H -0.24 0.04 0.10 -0.55 8.37 7.72 1sfwA4 LEU 2 HA 0.17 0.21 0.73 -0.75 4.35 4.71 1sfwA4 LEU 2 HB2 0.30 0.08 -0.02 -0.04 1.64 1.95 1sfwA4 LEU 2 HB3 0.20 -0.07 0.10 -0.04 1.64 1.82 1sfwA4 LEU 2 HG 0.17 -0.04 -0.08 -0.04 1.64 1.65 1sfwA4 LEU 2 HD13 -0.18 0.04 -0.04 -0.04 0.93 0.70 1sfwA4 LEU 2 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.60 1sfwA4 TRP 3 H 0.09 0.09 0.08 -0.55 7.97 7.69 1sfwA4 TRP 3 HA 0.02 0.15 0.61 -0.75 4.62 4.64 1sfwA4 TRP 3 HB2 0.04 0.09 0.02 -0.04 3.23 3.34 1sfwA4 TRP 3 HB3 0.06 0.03 0.10 -0.04 3.23 3.38 1sfwA4 TRP 3 HD1 0.05 0.06 -0.24 -0.04 7.22 7.05 1sfwA4 TRP 3 HE1 0.09 0.06 -0.07 -0.04 10.20 10.23 1sfwA4 TRP 3 HE3 0.11 0.00 0.09 -0.04 7.59 7.75 1sfwA4 TRP 3 HZ2 0.10 0.08 -0.05 -0.04 7.44 7.53 1sfwA4 TRP 3 HZ3 0.10 -0.02 0.04 -0.04 7.13 7.22 1sfwA4 TRP 3 HH2 0.09 0.10 -0.05 -0.04 7.19 7.29 1sfwA4 GLN 4 H -1.56 0.02 -0.30 -0.55 8.47 6.09 1sfwA4 GLN 4 HA -0.25 0.15 0.48 -0.75 4.36 3.99 1sfwA4 GLN 4 HB2 -0.67 -0.04 -0.10 -0.04 2.15 1.30 1sfwA4 GLN 4 HB3 -0.28 0.02 -0.14 -0.04 2.02 1.58 1sfwA4 GLN 4 HG2 0.20 0.01 -0.04 -0.04 2.40 2.53 1sfwA4 GLN 4 HG3 0.14 -0.02 -0.10 -0.04 2.39 2.37 1sfwA4 GLN 4 HE21 0.22 0.17 -0.03 -0.04 6.97 7.29 1sfwA4 GLN 4 HE22 0.28 -0.07 -0.09 -0.04 7.69 7.76 1sfwA4 PHE 5 H -0.45 0.20 -0.41 -0.55 8.34 7.13 1sfwA4 PHE 5 HA -1.01 0.05 0.79 -0.75 4.62 3.69 1sfwA4 PHE 5 HB2 -0.55 -0.06 0.10 -0.04 3.15 2.59 1sfwA4 PHE 5 HB3 -0.50 0.34 0.20 -0.04 3.06 3.07 1sfwA4 PHE 5 HD2 -0.23 0.02 -0.07 -0.04 7.28 6.96 1sfwA4 PHE 5 HE2 -0.31 0.01 -0.07 -0.04 7.38 6.96 1sfwA4 PHE 5 HZ -0.31 0.03 -0.07 -0.04 7.32 6.93 1sfwA4 ARG 6 H -0.22 0.38 -0.35 -0.55 8.46 7.71 1sfwA4 ARG 6 HA -0.43 0.03 0.64 -0.75 4.34 3.83 1sfwA4 ARG 6 HB2 -0.07 0.13 0.27 -0.04 1.90 2.19 1sfwA4 ARG 6 HB3 -0.09 -0.02 0.21 -0.04 1.80 1.86 1sfwA4 ARG 6 HG2 -0.03 -0.08 0.00 -0.04 1.67 1.52 1sfwA4 ARG 6 HG3 -0.24 -0.08 0.01 -0.04 1.67 1.32 1sfwA4 ARG 6 HD2 -0.28 0.04 -0.17 -0.04 3.22 2.77 1sfwA4 ARG 6 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1sfwA4 SER 7 H -0.42 0.15 -0.80 -0.55 8.46 6.84 1sfwA4 SER 7 HA -0.12 0.21 0.70 -0.75 4.49 4.53 1sfwA4 SER 7 HB2 -0.03 0.09 -0.06 -0.04 3.95 3.91 1sfwA4 SER 7 HB3 -0.10 -0.01 0.08 -0.04 3.93 3.86 1sfwA4 MET 8 H -0.12 0.13 0.08 -0.55 8.47 8.02 1sfwA4 MET 8 HA -0.04 0.05 0.55 -0.75 4.52 4.33 1sfwA4 MET 8 HB2 -0.13 0.07 0.03 -0.04 2.15 2.08 1sfwA4 MET 8 HB3 -0.10 -0.08 0.17 -0.04 2.03 1.98 1sfwA4 MET 8 HG2 -1.17 0.10 0.18 -0.04 2.63 1.70 1sfwA4 MET 8 HG3 -0.60 -0.35 0.05 -0.04 2.56 1.62 1sfwA4 MET 8 HE3 -0.17 -0.02 0.07 -0.04 2.10 1.94 1sfwA4 ILE 9 H -0.39 0.33 -0.13 -0.55 8.25 7.51 1sfwA4 ILE 9 HA -0.22 0.09 0.64 -0.75 4.18 3.94 1sfwA4 ILE 9 HB -0.49 -0.10 0.06 -0.04 1.89 1.31 1sfwA4 ILE 9 HG12 -0.76 -0.03 0.03 -0.04 1.49 0.69 1sfwA4 ILE 9 HG13 -1.90 -0.05 -0.17 -0.04 1.21 -0.96 1sfwA4 ILE 9 HG23 -0.34 -0.01 -0.12 -0.04 0.93 0.41 1sfwA4 ILE 9 HD13 -0.42 0.00 -0.06 -0.04 0.88 0.36 1sfwA4 LYS 10 H -0.19 0.15 -0.28 -0.55 8.42 7.54 1sfwA4 LYS 10 HA -0.08 0.21 0.62 -0.75 4.32 4.32 1sfwA4 LYS 10 HB2 -0.10 0.08 0.12 -0.04 1.87 1.93 1sfwA4 LYS 10 HB3 -0.17 -0.11 -0.02 -0.04 1.79 1.45 1sfwA4 LYS 10 HG2 -0.15 -0.06 0.06 -0.04 1.46 1.27 1sfwA4 LYS 10 HG3 -0.15 -0.03 0.02 -0.04 1.46 1.26 1sfwA4 LYS 10 HD2 -0.06 0.15 -0.28 -0.04 1.69 1.46 1sfwA4 LYS 10 HD3 -0.06 -0.00 -0.04 -0.04 1.68 1.53 1sfwA4 LYS 10 HE2 -0.04 -0.10 0.03 -0.04 2.99 2.83 1sfwA4 LYS 10 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.81 1sfwA4 CYS 11 H -0.08 0.01 -0.32 -0.55 8.50 7.56 1sfwA4 CYS 11 HA -0.02 0.13 0.53 -0.75 4.58 4.46 1sfwA4 CYS 11 HB2 -0.01 -0.07 0.06 -0.04 2.97 2.91 1sfwA4 CYS 11 HB3 -0.02 0.10 0.16 -0.04 2.97 3.16 1sfwA4 ALA 12 H -0.05 0.49 0.07 -0.55 8.40 8.36 1sfwA4 ALA 12 HA -0.03 -0.03 0.56 -0.75 4.34 4.09 1sfwA4 ALA 12 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 1sfwA4 ILE 13 H -0.04 0.18 -0.55 -0.55 8.25 7.29 1sfwA4 ILE 13 HA -0.05 0.09 0.51 -0.75 4.18 3.97 1sfwA4 ILE 13 HB -0.02 0.05 0.18 -0.04 1.89 2.05 1sfwA4 ILE 13 HG12 0.11 0.12 -0.13 -0.04 1.49 1.56 1sfwA4 ILE 13 HG13 0.23 -0.04 -0.08 -0.04 1.21 1.28 1sfwA4 ILE 13 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1sfwA4 ILE 13 HD13 0.09 0.07 -0.17 -0.04 0.88 0.83 1sfwA4 PRO 14 HA -0.03 0.10 0.61 -0.51 4.44 4.61 1sfwA4 PRO 14 HB2 -0.03 -0.08 0.19 -0.04 2.28 2.32 1sfwA4 PRO 14 HB3 -0.03 0.12 0.14 -0.04 2.02 2.21 1sfwA4 PRO 14 HG2 -0.04 -0.07 0.09 -0.04 2.03 1.97 1sfwA4 PRO 14 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 1sfwA4 PRO 14 HD2 -0.06 -0.02 -0.05 -0.04 3.68 3.51 1sfwA4 PRO 14 HD3 -0.06 0.35 -0.07 -0.04 3.65 3.83 1sfwA4 GLY 15 H -0.03 0.21 0.05 -0.55 8.43 8.11 1sfwA4 GLY 15 HA2 -0.03 0.11 -0.12 -0.51 4.01 3.45 1sfwA4 GLY 15 HA3 -0.04 -0.04 -0.32 -0.51 4.01 3.11 1sfwA4 SER 16 H -0.02 0.10 -0.05 -0.55 8.46 7.94 1sfwA4 SER 16 HA 0.01 0.13 0.61 -0.75 4.49 4.48 1sfwA4 SER 16 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1sfwA4 SER 16 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 1sfwA4 HIS 17 H 0.11 -0.00 0.09 -0.55 8.41 8.07 1sfwA4 HIS 17 HA -0.01 0.24 0.69 -0.75 4.63 4.79 1sfwA4 HIS 17 HB2 0.00 0.06 0.01 -0.04 3.26 3.29 1sfwA4 HIS 17 HB3 0.01 -0.24 -0.05 -0.04 3.20 2.87 1sfwA4 HIS 17 HD2 0.00 0.05 0.02 -0.04 6.97 7.00 1sfwA4 HIS 17 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 1sfwA4 PRO 18 HA -0.07 0.19 0.21 -0.51 4.44 4.26 1sfwA4 PRO 18 HB2 -0.31 -0.02 -0.06 -0.04 2.28 1.84 1sfwA4 PRO 18 HB3 -0.25 -0.08 -0.25 -0.04 2.02 1.39 1sfwA4 PRO 18 HG2 -0.38 -0.05 0.12 -0.04 2.03 1.67 1sfwA4 PRO 18 HG3 -0.29 0.24 0.06 -0.04 2.03 2.00 1sfwA4 PRO 18 HD2 -1.37 0.02 0.18 -0.04 3.68 2.47 1sfwA4 PRO 18 HD3 -0.37 0.26 0.12 -0.04 3.65 3.61 1sfwA4 LEU 19 H 0.07 0.02 -0.12 -0.55 8.37 7.80 1sfwA4 LEU 19 HA -0.03 0.23 0.66 -0.75 4.35 4.45 1sfwA4 LEU 19 HB2 0.16 0.04 0.14 -0.04 1.64 1.94 1sfwA4 LEU 19 HB3 0.07 -0.24 0.25 -0.04 1.64 1.69 1sfwA4 LEU 19 HG -0.09 0.06 -0.01 -0.04 1.64 1.56 1sfwA4 LEU 19 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1sfwA4 LEU 19 HD23 -0.02 -0.00 0.08 -0.04 0.89 0.90 1sfwA4 MET 20 H 0.10 0.18 0.09 -0.55 8.47 8.29 1sfwA4 MET 20 HA 0.07 -0.08 0.32 -0.75 4.52 4.07 1sfwA4 MET 20 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.09 1sfwA4 MET 20 HB3 -0.01 0.10 0.05 -0.04 2.03 2.12 1sfwA4 MET 20 HG2 -0.03 0.02 0.10 -0.04 2.63 2.68 1sfwA4 MET 20 HG3 -0.09 -0.06 0.13 -0.04 2.56 2.50 1sfwA4 MET 20 HE3 -0.76 -0.01 0.01 -0.04 2.10 1.30 1sfwA4 ASP 21 H 0.13 0.12 0.16 -0.55 8.40 8.25 1sfwA4 ASP 21 HA -0.03 0.01 0.65 -0.75 4.63 4.51 1sfwA4 ASP 21 HB2 0.01 -0.24 0.23 -0.04 2.71 2.67 1sfwA4 ASP 21 HB3 0.07 0.40 0.12 -0.04 2.70 3.25 1sfwA4 PHE 22 H 0.15 -0.37 -1.02 -0.55 8.34 6.54 1sfwA4 PHE 22 HA -0.33 0.08 0.57 -0.75 4.62 4.19 1sfwA4 PHE 22 HB2 -0.25 -0.06 -0.10 -0.04 3.15 2.69 1sfwA4 PHE 22 HB3 -0.35 0.02 -0.14 -0.04 3.06 2.55 1sfwA4 PHE 22 HD2 -0.44 0.04 -0.15 -0.04 7.28 6.69 1sfwA4 PHE 22 HE2 -0.22 -0.02 -0.08 -0.04 7.38 7.02 1sfwA4 PHE 22 HZ 0.12 0.19 0.00 -0.04 7.32 7.59 1sfwA4 ASN 23 H 0.11 -0.18 -0.16 -0.55 8.53 7.76 1sfwA4 ASN 23 HA 0.10 0.05 0.41 -0.75 4.76 4.57 1sfwA4 ASN 23 HB2 0.05 -0.13 0.19 -0.04 2.88 2.95 1sfwA4 ASN 23 HB3 0.06 -0.01 0.08 -0.04 2.79 2.87 1sfwA4 ASN 23 HD21 0.03 0.05 0.00 -0.04 7.03 7.07 1sfwA4 ASN 23 HD22 -0.00 -0.07 0.04 -0.04 7.74 7.67 1sfwA4 ASN 24 H 0.11 0.10 -0.57 -0.55 8.53 7.63 1sfwA4 ASN 24 HA 0.08 0.18 0.34 -0.75 4.76 4.61 1sfwA4 ASN 24 HB2 0.04 -0.08 0.01 -0.04 2.88 2.81 1sfwA4 ASN 24 HB3 0.02 0.16 -0.08 -0.04 2.79 2.84 1sfwA4 ASN 24 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 1sfwA4 ASN 24 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1sfwA4 TYR 25 H 0.17 0.16 -0.62 -0.55 8.29 7.45 1sfwA4 TYR 25 HA 0.02 -0.01 0.42 -0.75 4.56 4.24 1sfwA4 TYR 25 HB2 0.00 -0.02 -0.48 -0.04 3.06 2.53 1sfwA4 TYR 25 HB3 0.07 -0.00 0.11 -0.04 2.98 3.12 1sfwA4 TYR 25 HD2 -0.05 -0.16 -0.01 -0.04 7.15 6.89 1sfwA4 TYR 25 HE2 -0.21 -0.13 0.03 -0.04 6.85 6.50 1sfwA4 GLY 26 H 0.11 0.15 -0.15 -0.55 8.43 7.99 1sfwA4 GLY 26 HA2 0.06 0.09 0.33 -0.51 4.01 3.99 1sfwA4 GLY 26 HA3 0.02 -0.06 0.69 -0.51 4.01 4.14 1sfwA4 CYS 27 H -0.20 0.01 0.09 -0.55 8.50 7.85 1sfwA4 CYS 27 HA -0.07 0.22 0.75 -0.75 4.58 4.73 1sfwA4 CYS 27 HB2 -0.40 0.06 0.06 -0.04 2.97 2.64 1sfwA4 CYS 27 HB3 -1.23 -0.06 -0.18 -0.04 2.97 1.46 1sfwA4 TYR 28 H -0.11 -0.07 -0.05 -0.55 8.29 7.51 1sfwA4 TYR 28 HA 0.08 0.23 0.56 -0.75 4.56 4.69 1sfwA4 TYR 28 HB2 0.10 0.17 -0.59 -0.04 3.06 2.70 1sfwA4 TYR 28 HB3 0.08 0.03 -0.74 -0.04 2.98 2.31 1sfwA4 TYR 28 HD2 0.09 -0.06 -0.41 -0.04 7.15 6.73 1sfwA4 TYR 28 HE2 0.08 -0.04 -0.54 -0.04 6.85 6.31 1sfwA4 CYS 29 H 0.22 -0.01 0.03 -0.55 8.50 8.19 1sfwA4 CYS 29 HA 0.31 -0.10 0.17 -0.75 4.58 4.20 1sfwA4 CYS 29 HB2 0.25 0.07 0.21 -0.04 2.97 3.46 1sfwA4 CYS 29 HB3 0.17 0.02 0.11 -0.04 2.97 3.23 1sfwA4 GLY 30 H 0.17 0.13 -0.12 -0.55 8.43 8.06 1sfwA4 GLY 30 HA2 0.12 0.06 0.37 -0.51 4.01 4.05 1sfwA4 GLY 30 HA3 -0.10 0.02 0.46 -0.51 4.01 3.89 1sfwA4 LEU 31 H 0.10 0.29 -0.13 -0.55 8.37 8.08 1sfwA4 LEU 31 HA 0.25 0.14 0.85 -0.75 4.35 4.83 1sfwA4 LEU 31 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 1sfwA4 LEU 31 HB3 0.07 -0.15 0.15 -0.04 1.64 1.67 1sfwA4 LEU 31 HG 0.11 0.03 0.02 -0.04 1.64 1.76 1sfwA4 LEU 31 HD13 0.21 0.02 -0.11 -0.04 0.93 1.01 1sfwA4 LEU 31 HD23 0.08 -0.04 0.02 -0.04 0.89 0.91 1sfwA4 GLY 32 H 0.14 0.15 0.24 -0.55 8.43 8.42 1sfwA4 GLY 32 HA2 0.12 -0.01 -0.04 -0.51 4.01 3.56 1sfwA4 GLY 32 HA3 0.12 -0.01 0.44 -0.51 4.01 4.05 1sfwA4 GLY 33 H 0.11 -0.01 0.15 -0.55 8.43 8.13 1sfwA4 GLY 33 HA2 0.11 -0.04 0.32 -0.51 4.01 3.88 1sfwA4 GLY 33 HA3 0.21 0.18 0.15 -0.51 4.01 4.05 1sfwA4 SER 34 H 0.23 0.21 0.07 -0.55 8.46 8.42 1sfwA4 SER 34 HA 0.16 0.11 0.42 -0.75 4.49 4.43 1sfwA4 SER 34 HB2 0.08 0.14 -0.14 -0.04 3.95 3.99 1sfwA4 SER 34 HB3 0.08 -0.05 -0.05 -0.04 3.93 3.87 1sfwA4 GLY 35 H 0.15 0.21 0.09 -0.55 8.43 8.33 1sfwA4 GLY 35 HA2 0.10 -0.00 0.31 -0.51 4.01 3.91 1sfwA4 GLY 35 HA3 0.13 0.15 0.83 -0.51 4.01 4.60 1sfwA4 THR 36 H 0.12 0.28 0.21 -0.55 8.28 8.34 1sfwA4 THR 36 HA 0.26 0.15 0.71 -0.75 4.39 4.75 1sfwA4 THR 36 HB 0.05 0.07 0.00 -0.04 4.32 4.41 1sfwA4 THR 36 HG23 0.09 0.00 0.05 -0.04 1.22 1.33 1sfwA4 PRO 37 HA -0.42 0.00 0.37 -0.51 4.44 3.88 1sfwA4 PRO 37 HB2 -0.00 -0.30 -0.00 -0.04 2.28 1.94 1sfwA4 PRO 37 HB3 0.08 0.15 -0.01 -0.04 2.02 2.20 1sfwA4 PRO 37 HG2 0.03 0.08 -0.25 -0.04 2.03 1.85 1sfwA4 PRO 37 HG3 0.11 0.01 -0.13 -0.04 2.03 1.99 1sfwA4 PRO 37 HD2 0.07 0.12 0.05 -0.04 3.68 3.89 1sfwA4 PRO 37 HD3 0.21 0.14 0.16 -0.04 3.65 4.12 1sfwA4 VAL 38 H -0.07 -0.12 0.16 -0.55 8.24 7.66 1sfwA4 VAL 38 HA -0.10 0.25 0.76 -0.75 4.13 4.28 1sfwA4 VAL 38 HB -0.25 0.06 0.09 -0.04 2.12 1.98 1sfwA4 VAL 38 HG13 -0.15 -0.01 -0.08 -0.04 0.97 0.69 1sfwA4 VAL 38 HG23 -0.53 -0.02 0.09 -0.04 0.95 0.44 1sfwA4 ASP 39 H -0.06 -0.06 0.23 -0.55 8.40 7.97 1sfwA4 ASP 39 HA -0.03 0.23 0.56 -0.75 4.63 4.63 1sfwA4 ASP 39 HB2 0.02 0.10 0.18 -0.04 2.71 2.97 1sfwA4 ASP 39 HB3 0.10 -0.33 0.10 -0.04 2.70 2.53 1sfwA4 GLU 40 H 0.03 0.25 0.16 -0.55 8.60 8.50 1sfwA4 GLU 40 HA 0.05 0.12 0.58 -0.75 4.29 4.28 1sfwA4 GLU 40 HB2 0.04 0.07 0.16 -0.04 2.09 2.33 1sfwA4 GLU 40 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 1sfwA4 GLU 40 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1sfwA4 GLU 40 HG3 0.05 -0.05 0.07 -0.04 2.34 2.37 1sfwA4 LEU 41 H 0.07 0.10 -0.11 -0.55 8.37 7.88 1sfwA4 LEU 41 HA 0.18 0.14 0.58 -0.75 4.35 4.50 1sfwA4 LEU 41 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 1sfwA4 LEU 41 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 1sfwA4 LEU 41 HG -1.03 0.04 -0.03 -0.04 1.64 0.58 1sfwA4 LEU 41 HD13 -0.38 0.02 -0.09 -0.04 0.93 0.44 1sfwA4 LEU 41 HD23 0.43 0.04 -0.10 -0.04 0.89 1.22 1sfwA4 ASP 42 H 0.14 -0.03 -0.13 -0.55 8.40 7.84 1sfwA4 ASP 42 HA 0.25 0.10 0.60 -0.75 4.63 4.83 1sfwA4 ASP 42 HB2 0.19 0.08 0.20 -0.04 2.71 3.15 1sfwA4 ASP 42 HB3 0.05 -0.22 0.24 -0.04 2.70 2.74 1sfwA4 ARG 43 H 0.13 0.38 -0.42 -0.55 8.46 7.99 1sfwA4 ARG 43 HA 0.14 0.03 0.57 -0.75 4.34 4.33 1sfwA4 ARG 43 HB2 0.08 0.13 0.10 -0.04 1.90 2.17 1sfwA4 ARG 43 HB3 0.07 -0.04 0.04 -0.04 1.80 1.83 1sfwA4 ARG 43 HG2 0.06 0.01 0.31 -0.04 1.67 2.02 1sfwA4 ARG 43 HG3 0.05 -0.02 0.06 -0.04 1.67 1.71 1sfwA4 ARG 43 HD2 0.06 -0.05 -0.16 -0.04 3.22 3.02 1sfwA4 ARG 43 HD3 0.03 0.00 -0.20 -0.04 3.22 3.02 1sfwA4 CYS 44 H 0.14 0.37 -0.01 -0.55 8.50 8.46 1sfwA4 CYS 44 HA 0.04 0.04 0.65 -0.75 4.58 4.57 1sfwA4 CYS 44 HB2 -0.05 0.13 0.09 -0.04 2.97 3.10 1sfwA4 CYS 44 HB3 -0.26 0.00 0.18 -0.04 2.97 2.86 1sfwA4 CYS 45 H 0.33 0.16 -0.57 -0.55 8.50 7.88 1sfwA4 CYS 45 HA 0.34 0.18 0.74 -0.75 4.58 5.09 1sfwA4 CYS 45 HB2 0.41 0.21 0.10 -0.04 2.97 3.65 1sfwA4 CYS 45 HB3 0.35 -0.10 -0.04 -0.04 2.97 3.14 1sfwA4 GLU 46 H 0.30 0.28 0.09 -0.55 8.60 8.73 1sfwA4 GLU 46 HA 0.00 0.13 0.54 -0.75 4.29 4.21 1sfwA4 GLU 46 HB2 0.28 -0.03 0.19 -0.04 2.09 2.49 1sfwA4 GLU 46 HB3 0.14 0.08 0.18 -0.04 1.99 2.35 1sfwA4 GLU 46 HG2 0.08 -0.02 -0.02 -0.04 2.34 2.33 1sfwA4 GLU 46 HG3 0.17 0.08 0.11 -0.04 2.34 2.66 1sfwA4 THR 47 H 0.10 0.44 -0.14 -0.55 8.28 8.13 1sfwA4 THR 47 HA 0.02 -0.11 0.70 -0.75 4.39 4.25 1sfwA4 THR 47 HB 0.04 0.12 0.10 -0.04 4.32 4.53 1sfwA4 THR 47 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 1sfwA4 HIS 48 H 0.15 0.22 -0.49 -0.55 8.41 7.75 1sfwA4 HIS 48 HA -0.14 0.00 0.72 -0.75 4.63 4.46 1sfwA4 HIS 48 HB2 -0.04 0.27 0.26 -0.04 3.26 3.70 1sfwA4 HIS 48 HB3 0.09 -0.04 0.30 -0.04 3.20 3.51 1sfwA4 HIS 48 HD2 -0.42 0.12 -0.20 -0.04 6.97 6.43 1sfwA4 HIS 48 HE1 -1.43 -0.06 -0.08 -0.04 7.75 6.13 1sfwA4 ASP 49 H -0.04 0.03 -0.38 -0.55 8.40 7.46 1sfwA4 ASP 49 HA 0.09 0.13 0.44 -0.75 4.63 4.53 1sfwA4 ASP 49 HB2 -0.02 0.08 -0.38 -0.04 2.71 2.35 1sfwA4 ASP 49 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.53 1sfwA4 ASN 50 H 0.01 0.28 0.10 -0.55 8.53 8.37 1sfwA4 ASN 50 HA 0.01 0.16 0.79 -0.75 4.76 4.98 1sfwA4 ASN 50 HB2 0.02 -0.02 0.12 -0.04 2.88 2.95 1sfwA4 ASN 50 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 1sfwA4 ASN 50 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 1sfwA4 ASN 50 HD22 0.03 -0.08 -0.06 -0.04 7.74 7.59 1sfwA4 CYS 51 H -0.01 0.54 0.27 -0.55 8.50 8.74 1sfwA4 CYS 51 HA 0.02 0.15 0.73 -0.75 4.58 4.73 1sfwA4 CYS 51 HB2 -0.16 -0.05 0.14 -0.04 2.97 2.86 1sfwA4 CYS 51 HB3 -0.07 -0.02 0.14 -0.04 2.97 2.98 1sfwA4 TYR 52 H 0.04 0.01 -0.49 -0.55 8.29 7.29 1sfwA4 TYR 52 HA -0.14 0.10 0.37 -0.75 4.56 4.13 1sfwA4 TYR 52 HB2 -0.47 -0.19 -0.09 -0.04 3.06 2.28 1sfwA4 TYR 52 HB3 -0.16 0.14 -0.04 -0.04 2.98 2.87 1sfwA4 TYR 52 HD2 -0.08 0.06 -0.06 -0.04 7.15 7.03 1sfwA4 TYR 52 HE2 0.06 -0.03 -0.12 -0.04 6.85 6.72 1sfwA4 ARG 53 H 0.06 0.45 0.06 -0.55 8.46 8.47 1sfwA4 ARG 53 HA -0.04 0.21 0.59 -0.75 4.34 4.35 1sfwA4 ARG 53 HB2 -0.03 0.02 0.16 -0.04 1.90 2.01 1sfwA4 ARG 53 HB3 0.00 0.29 0.25 -0.04 1.80 2.29 1sfwA4 ARG 53 HG2 0.02 -0.06 -0.36 -0.04 1.67 1.23 1sfwA4 ARG 53 HG3 -0.00 -0.02 -0.00 -0.04 1.67 1.60 1sfwA4 ARG 53 HD2 0.04 -0.15 -0.11 -0.04 3.22 2.96 1sfwA4 ARG 53 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 1sfwA4 ASP 54 H 0.14 0.18 -0.67 -0.55 8.40 7.51 1sfwA4 ASP 54 HA 0.04 -0.00 0.08 -0.75 4.63 4.00 1sfwA4 ASP 54 HB2 0.15 0.11 0.00 -0.04 2.71 2.93 1sfwA4 ASP 54 HB3 0.44 0.06 -0.03 -0.04 2.70 3.13 1sfwA4 ALA 55 H 0.17 0.30 -0.42 -0.55 8.40 7.90 1sfwA4 ALA 55 HA -0.16 -0.11 0.50 -0.75 4.34 3.81 1sfwA4 ALA 55 HB3 0.07 0.06 0.03 -0.04 1.41 1.52 1sfwA4 LYS 56 H -0.01 0.56 0.02 -0.55 8.42 8.43 1sfwA4 LYS 56 HA -0.06 0.15 0.46 -0.75 4.32 4.13 1sfwA4 LYS 56 HB2 -0.12 -0.17 -0.09 -0.04 1.87 1.44 1sfwA4 LYS 56 HB3 -0.05 0.39 0.22 -0.04 1.79 2.31 1sfwA4 LYS 56 HG2 -0.07 0.03 -0.22 -0.04 1.46 1.16 1sfwA4 LYS 56 HG3 -0.07 -0.08 -0.03 -0.04 1.46 1.23 1sfwA4 LYS 56 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.50 1sfwA4 LYS 56 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.48 1sfwA4 LYS 56 HE2 -0.03 0.12 -0.06 -0.04 2.99 2.98 1sfwA4 LYS 56 HE3 -0.00 -0.08 -0.14 -0.04 2.99 2.73 1sfwA4 ASN 57 H -0.03 -0.01 -0.18 -0.55 8.53 7.76 1sfwA4 ASN 57 HA -0.02 0.06 0.58 -0.75 4.76 4.63 1sfwA4 ASN 57 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.83 1sfwA4 ASN 57 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 1sfwA4 ASN 57 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1sfwA4 ASN 57 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.67 1sfwA4 LEU 58 H -0.11 0.28 0.12 -0.55 8.37 8.11 1sfwA4 LEU 58 HA -0.33 -0.13 0.41 -0.75 4.35 3.54 1sfwA4 LEU 58 HB2 -0.34 0.30 -0.01 -0.04 1.64 1.55 1sfwA4 LEU 58 HB3 -0.16 0.08 -0.24 -0.04 1.64 1.27 1sfwA4 LEU 58 HG -0.29 -0.50 0.06 -0.04 1.64 0.87 1sfwA4 LEU 58 HD13 -1.40 -0.05 0.00 -0.04 0.93 -0.56 1sfwA4 LEU 58 HD23 -0.25 0.02 -0.22 -0.04 0.89 0.39 1sfwA4 ASP 59 H -0.21 0.10 0.11 -0.55 8.40 7.85 1sfwA4 ASP 59 HA -0.02 0.16 0.56 -0.75 4.63 4.58 1sfwA4 ASP 59 HB2 -0.05 -0.13 0.11 -0.04 2.71 2.60 1sfwA4 ASP 59 HB3 0.00 0.04 -0.07 -0.04 2.70 2.63 1sfwA4 SER 60 H -0.14 -0.11 -0.11 -0.55 8.46 7.56 1sfwA4 SER 60 HA -0.04 0.23 0.73 -0.75 4.49 4.66 1sfwA4 SER 60 HB2 -0.06 -0.01 -0.03 -0.04 3.95 3.81 1sfwA4 SER 60 HB3 -0.09 -0.16 0.05 -0.04 3.93 3.69 1sfwA4 CYS 61 H -0.11 -0.03 -0.16 -0.55 8.50 7.65 1sfwA4 CYS 61 HA -0.03 0.15 0.80 -0.75 4.58 4.74 1sfwA4 CYS 61 HB2 -0.05 0.14 0.10 -0.04 2.97 3.12 1sfwA4 CYS 61 HB3 -0.07 0.11 0.01 -0.04 2.97 2.98 1sfwA4 LYS 62 H 0.02 0.10 -0.06 -0.55 8.42 7.93 1sfwA4 LYS 62 HA 0.03 0.35 0.82 -0.75 4.32 4.77 1sfwA4 LYS 62 HB2 0.02 -0.10 0.19 -0.04 1.87 1.93 1sfwA4 LYS 62 HB3 0.02 -0.06 0.13 -0.04 1.79 1.83 1sfwA4 LYS 62 HG2 -0.01 0.08 0.07 -0.04 1.46 1.57 1sfwA4 LYS 62 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1sfwA4 LYS 62 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 1sfwA4 LYS 62 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1sfwA4 LYS 62 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1sfwA4 LYS 62 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 1sfwA4 PHE 63 H 0.14 0.78 0.21 -0.55 8.34 8.92 1sfwA4 PHE 63 HA -0.02 -0.00 0.56 -0.75 4.62 4.40 1sfwA4 PHE 63 HB2 -0.02 -0.09 0.14 -0.04 3.15 3.14 1sfwA4 PHE 63 HB3 -0.03 -0.06 -0.36 -0.04 3.06 2.57 1sfwA4 PHE 63 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.17 1sfwA4 PHE 63 HE2 -0.02 -0.07 -0.01 -0.04 7.38 7.24 1sfwA4 PHE 63 HZ -0.01 -0.06 0.07 -0.04 7.32 7.28 1sfwA4 LEU 64 H -0.31 0.04 0.14 -0.55 8.37 7.69 1sfwA4 LEU 64 HA -0.31 0.06 0.55 -0.75 4.35 3.90 1sfwA4 LEU 64 HB2 -0.24 -0.00 0.04 -0.04 1.64 1.40 1sfwA4 LEU 64 HB3 -0.17 -0.01 0.12 -0.04 1.64 1.54 1sfwA4 LEU 64 HG -0.09 -0.01 0.03 -0.04 1.64 1.54 1sfwA4 LEU 64 HD13 -0.03 -0.02 0.10 -0.04 0.93 0.94 1sfwA4 LEU 64 HD23 -0.24 0.00 -0.03 -0.04 0.89 0.58 1sfwA4 VAL 65 H -0.26 0.06 0.13 -0.55 8.24 7.62 1sfwA4 VAL 65 HA -0.17 -0.10 0.42 -0.75 4.13 3.53 1sfwA4 VAL 65 HB -0.10 -0.02 -0.02 -0.04 2.12 1.94 1sfwA4 VAL 65 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.78 1sfwA4 VAL 65 HG23 -0.12 0.03 -0.11 -0.04 0.95 0.71 1sfwA4 ASP 66 H -0.12 0.09 -0.08 -0.55 8.40 7.74 1sfwA4 ASP 66 HA -0.05 0.05 0.21 -0.75 4.63 4.08 1sfwA4 ASP 66 HB2 -0.04 -0.09 0.13 -0.04 2.71 2.67 1sfwA4 ASP 66 HB3 -0.05 0.08 0.06 -0.04 2.70 2.75 1sfwA4 ASN 67 H -0.10 0.07 0.10 -0.55 8.53 8.06 1sfwA4 ASN 67 HA -0.11 0.22 0.87 -0.75 4.76 4.99 1sfwA4 ASN 67 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.80 1sfwA4 ASN 67 HB3 -0.09 0.05 0.04 -0.04 2.79 2.75 1sfwA4 ASN 67 HD21 -0.06 -0.02 0.00 -0.04 7.03 6.91 1sfwA4 ASN 67 HD22 -0.07 0.04 0.07 -0.04 7.74 7.74 1sfwA4 PRO 68 HA -0.34 0.14 0.53 -0.51 4.44 4.26 1sfwA4 PRO 68 HB2 -0.08 -0.10 0.13 -0.04 2.28 2.19 1sfwA4 PRO 68 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1sfwA4 PRO 68 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 1sfwA4 PRO 68 HG3 -0.09 0.08 0.07 -0.04 2.03 2.05 1sfwA4 PRO 68 HD2 -0.08 0.06 0.18 -0.04 3.68 3.79 1sfwA4 PRO 68 HD3 -0.09 0.10 0.19 -0.04 3.65 3.81 1sfwA4 TYR 69 H -0.14 0.02 -0.16 -0.55 8.29 7.46 1sfwA4 TYR 69 HA -0.65 0.24 0.49 -0.75 4.56 3.88 1sfwA4 TYR 69 HB2 0.08 -0.18 0.04 -0.04 3.06 2.95 1sfwA4 TYR 69 HB3 0.09 -0.06 0.03 -0.04 2.98 3.00 1sfwA4 TYR 69 HD2 0.24 -0.09 0.01 -0.04 7.15 7.26 1sfwA4 TYR 69 HE2 0.12 0.07 0.08 -0.04 6.85 7.09 1sfwA4 THR 70 H 0.15 -0.01 0.10 -0.55 8.28 7.97 1sfwA4 THR 70 HA -0.00 0.10 0.33 -0.75 4.39 4.06 1sfwA4 THR 70 HB 0.22 -0.25 0.16 -0.04 4.32 4.41 1sfwA4 THR 70 HG23 0.38 0.01 -0.02 -0.04 1.22 1.55 1sfwA4 GLU 71 H 0.08 0.14 0.21 -0.55 8.60 8.49 1sfwA4 GLU 71 HA 0.12 0.14 -0.09 -0.75 4.29 3.70 1sfwA4 GLU 71 HB2 0.08 0.05 0.28 -0.04 2.09 2.46 1sfwA4 GLU 71 HB3 0.07 -0.02 0.21 -0.04 1.99 2.20 1sfwA4 GLU 71 HG2 0.08 -0.13 0.02 -0.04 2.34 2.27 1sfwA4 GLU 71 HG3 0.12 0.05 0.17 -0.04 2.34 2.64 1sfwA4 SER 72 H 0.06 0.31 0.26 -0.55 8.46 8.54 1sfwA4 SER 72 HA 0.11 0.14 0.75 -0.75 4.49 4.73 1sfwA4 SER 72 HB2 0.04 0.08 -0.36 -0.04 3.95 3.68 1sfwA4 SER 72 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 1sfwA4 TYR 73 H 0.08 0.24 0.17 -0.55 8.29 8.23 1sfwA4 TYR 73 HA 0.04 0.05 0.36 -0.75 4.56 4.26 1sfwA4 TYR 73 HB2 -0.09 -0.10 -0.37 -0.04 3.06 2.46 1sfwA4 TYR 73 HB3 0.12 -0.01 -0.24 -0.04 2.98 2.80 1sfwA4 TYR 73 HD2 0.04 0.00 0.06 -0.04 7.15 7.21 1sfwA4 TYR 73 HE2 -0.07 0.07 0.15 -0.04 6.85 6.96 1sfwA4 SER 74 H 0.21 0.83 0.24 -0.55 8.46 9.20 1sfwA4 SER 74 HA 0.14 0.05 0.45 -0.75 4.49 4.37 1sfwA4 SER 74 HB2 0.08 0.18 -0.01 -0.04 3.95 4.16 1sfwA4 SER 74 HB3 0.05 -0.38 0.12 -0.04 3.93 3.67 1sfwA4 TYR 75 H -0.03 0.07 0.05 -0.55 8.29 7.83 1sfwA4 TYR 75 HA 0.09 0.07 0.16 -0.75 4.56 4.13 1sfwA4 TYR 75 HB2 0.16 -0.04 0.07 -0.04 3.06 3.21 1sfwA4 TYR 75 HB3 0.45 0.13 0.02 -0.04 2.98 3.53 1sfwA4 TYR 75 HD2 0.10 -0.11 0.08 -0.04 7.15 7.18 1sfwA4 TYR 75 HE2 -0.03 -0.03 0.04 -0.04 6.85 6.79 1sfwA4 SER 76 H 0.19 0.01 0.14 -0.55 8.46 8.26 1sfwA4 SER 76 HA -0.04 0.25 0.74 -0.75 4.49 4.68 1sfwA4 SER 76 HB2 0.09 -0.10 -0.24 -0.04 3.95 3.65 1sfwA4 SER 76 HB3 0.11 -0.07 0.02 -0.04 3.93 3.95 1sfwA4 CYS 77 H 0.11 -0.04 0.11 -0.55 8.50 8.13 1sfwA4 CYS 77 HA 0.06 0.25 -0.11 -0.75 4.58 4.03 1sfwA4 CYS 77 HB2 0.15 -0.14 0.03 -0.04 2.97 2.97 1sfwA4 CYS 77 HB3 0.10 0.04 0.01 -0.04 2.97 3.07 1sfwA4 SER 78 H 0.02 0.07 0.03 -0.55 8.46 8.03 1sfwA4 SER 78 HA 0.01 0.19 0.69 -0.75 4.49 4.63 1sfwA4 SER 78 HB2 0.01 -0.07 0.22 -0.04 3.95 4.07 1sfwA4 SER 78 HB3 0.00 -0.01 0.18 -0.04 3.93 4.06 1sfwA4 ASN 79 H 0.00 0.10 0.16 -0.55 8.53 8.25 1sfwA4 ASN 79 HA -0.00 0.13 0.54 -0.75 4.76 4.67 1sfwA4 ASN 79 HB2 -0.00 -0.16 0.19 -0.04 2.88 2.87 1sfwA4 ASN 79 HB3 -0.01 0.12 -0.03 -0.04 2.79 2.83 1sfwA4 ASN 79 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1sfwA4 ASN 79 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1sfwA4 THR 80 H 0.00 -0.40 -0.03 -0.55 8.28 7.30 1sfwA4 THR 80 HA -0.01 0.19 0.10 -0.75 4.39 3.92 1sfwA4 THR 80 HB -0.02 0.05 -0.03 -0.04 4.32 4.28 1sfwA4 THR 80 HG23 -0.02 0.07 -0.20 -0.04 1.22 1.03 1sfwA4 GLU 81 H 0.01 -0.23 0.11 -0.55 8.60 7.95 1sfwA4 GLU 81 HA 0.01 0.19 0.49 -0.75 4.29 4.22 1sfwA4 GLU 81 HB2 0.01 -0.12 0.16 -0.04 2.09 2.09 1sfwA4 GLU 81 HB3 0.01 0.09 -0.06 -0.04 1.99 1.99 1sfwA4 GLU 81 HG2 0.00 0.11 -0.05 -0.04 2.34 2.36 1sfwA4 GLU 81 HG3 -0.00 -0.07 -0.05 -0.04 2.34 2.18 1sfwA4 ILE 82 H 0.03 0.29 0.21 -0.55 8.25 8.23 1sfwA4 ILE 82 HA 0.08 0.07 0.72 -0.75 4.18 4.30 1sfwA4 ILE 82 HB 0.08 0.12 0.03 -0.04 1.89 2.08 1sfwA4 ILE 82 HG12 0.08 -0.13 -0.05 -0.04 1.49 1.35 1sfwA4 ILE 82 HG13 0.05 -0.11 -0.67 -0.04 1.21 0.44 1sfwA4 ILE 82 HG23 0.25 -0.03 0.10 -0.04 0.93 1.22 1sfwA4 ILE 82 HD13 -0.02 0.06 0.03 -0.04 0.88 0.92 1sfwA4 THR 83 H 0.12 0.02 0.07 -0.55 8.28 7.93 1sfwA4 THR 83 HA 0.04 0.17 0.45 -0.75 4.39 4.30 1sfwA4 THR 83 HB 0.03 0.08 -0.01 -0.04 4.32 4.37 1sfwA4 THR 83 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.19 1sfwA4 CYS 84 H 0.03 0.17 0.04 -0.55 8.50 8.18 1sfwA4 CYS 84 HA -0.05 0.15 0.86 -0.75 4.58 4.79 1sfwA4 CYS 84 HB2 -0.35 0.20 -0.15 -0.04 2.97 2.64 1sfwA4 CYS 84 HB3 -0.08 -0.02 -0.39 -0.04 2.97 2.45 1sfwA4 ASN 85 H -0.06 0.17 0.15 -0.55 8.53 8.25 1sfwA4 ASN 85 HA 0.00 0.20 0.75 -0.75 4.76 4.96 1sfwA4 ASN 85 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.79 1sfwA4 ASN 85 HB3 -0.14 0.03 -0.33 -0.04 2.79 2.31 1sfwA4 ASN 85 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 1sfwA4 ASN 85 HD22 -0.05 0.02 0.04 -0.04 7.74 7.72 1sfwA4 SER 86 H 0.01 0.13 0.01 -0.55 8.46 8.06 1sfwA4 SER 86 HA -0.00 0.15 0.59 -0.75 4.49 4.47 1sfwA4 SER 86 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 1sfwA4 SER 86 HB3 0.00 0.02 0.17 -0.04 3.93 4.09 1sfwA4 LYS 87 H -0.01 0.03 -0.15 -0.55 8.42 7.74 1sfwA4 LYS 87 HA -0.00 0.20 0.62 -0.75 4.32 4.38 1sfwA4 LYS 87 HB2 0.00 0.05 0.00 -0.04 1.87 1.89 1sfwA4 LYS 87 HB3 0.01 0.22 -0.02 -0.04 1.79 1.96 1sfwA4 LYS 87 HG2 -0.00 -0.32 0.02 -0.04 1.46 1.11 1sfwA4 LYS 87 HG3 0.01 0.06 -0.06 -0.04 1.46 1.43 1sfwA4 LYS 87 HD2 0.02 0.18 -0.13 -0.04 1.69 1.72 1sfwA4 LYS 87 HD3 0.01 -0.34 -0.22 -0.04 1.68 1.09 1sfwA4 LYS 87 HE2 0.04 0.11 -0.17 -0.04 2.99 2.94 1sfwA4 LYS 87 HE3 0.01 -0.13 -0.09 -0.04 2.99 2.74 1sfwA4 ASN 88 H -0.01 -0.03 0.05 -0.55 8.53 7.99 1sfwA4 ASN 88 HA -0.01 -0.29 0.42 -0.75 4.76 4.13 1sfwA4 ASN 88 HB2 -0.00 0.22 -0.03 -0.04 2.88 3.03 1sfwA4 ASN 88 HB3 -0.01 -0.10 -0.01 -0.04 2.79 2.62 1sfwA4 ASN 88 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1sfwA4 ASN 88 HD22 -0.00 0.00 -0.11 -0.04 7.74 7.58 1sfwA4 ASN 89 H -0.02 -0.20 -0.02 -0.55 8.53 7.75 1sfwA4 ASN 89 HA -0.01 0.26 0.13 -0.75 4.76 4.38 1sfwA4 ASN 89 HB2 -0.03 0.04 0.17 -0.04 2.88 3.03 1sfwA4 ASN 89 HB3 -0.02 0.22 0.26 -0.04 2.79 3.20 1sfwA4 ASN 89 HD21 -0.08 0.11 0.04 -0.04 7.03 7.06 1sfwA4 ASN 89 HD22 -0.05 0.08 0.09 -0.04 7.74 7.82 1sfwA4 ALA 90 H -0.03 0.18 0.15 -0.55 8.40 8.15 1sfwA4 ALA 90 HA 0.04 0.13 0.54 -0.75 4.34 4.30 1sfwA4 ALA 90 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 1sfwA4 CYS 91 H -0.08 0.13 0.09 -0.55 8.50 8.09 1sfwA4 CYS 91 HA -0.07 0.23 0.44 -0.75 4.58 4.42 1sfwA4 CYS 91 HB2 -0.06 -0.23 0.06 -0.04 2.97 2.69 1sfwA4 CYS 91 HB3 -0.09 0.15 -0.10 -0.04 2.97 2.89 1sfwA4 GLU 92 H -0.02 -0.13 -0.28 -0.55 8.60 7.62 1sfwA4 GLU 92 HA 0.01 0.25 0.71 -0.75 4.29 4.51 1sfwA4 GLU 92 HB2 -0.01 -0.01 -0.10 -0.04 2.09 1.92 1sfwA4 GLU 92 HB3 0.00 0.16 -0.02 -0.04 1.99 2.09 1sfwA4 GLU 92 HG2 -0.01 -0.35 0.06 -0.04 2.34 1.99 1sfwA4 GLU 92 HG3 -0.01 -0.14 0.02 -0.04 2.34 2.17 1sfwA4 ALA 93 H -0.00 -0.06 -0.11 -0.55 8.40 7.68 1sfwA4 ALA 93 HA -0.05 0.04 0.28 -0.75 4.34 3.85 1sfwA4 ALA 93 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 1sfwA4 PHE 94 H 0.14 0.52 -0.04 -0.55 8.34 8.41 1sfwA4 PHE 94 HA -0.03 0.08 0.65 -0.75 4.62 4.57 1sfwA4 PHE 94 HB2 -0.01 -0.05 0.12 -0.04 3.15 3.17 1sfwA4 PHE 94 HB3 -0.01 0.18 0.08 -0.04 3.06 3.28 1sfwA4 PHE 94 HD2 0.00 0.03 -0.28 -0.04 7.28 6.99 1sfwA4 PHE 94 HE2 0.01 0.02 -0.13 -0.04 7.38 7.24 1sfwA4 PHE 94 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 1sfwA4 ILE 95 H 0.19 0.21 -0.30 -0.55 8.25 7.80 1sfwA4 ILE 95 HA 0.26 0.13 0.41 -0.75 4.18 4.23 1sfwA4 ILE 95 HB 0.09 0.02 0.20 -0.04 1.89 2.16 1sfwA4 ILE 95 HG12 0.08 0.14 0.19 -0.04 1.49 1.87 1sfwA4 ILE 95 HG13 0.11 0.06 0.09 -0.04 1.21 1.43 1sfwA4 ILE 95 HG23 0.25 0.01 -0.01 -0.04 0.93 1.14 1sfwA4 ILE 95 HD13 0.11 -0.02 0.02 -0.04 0.88 0.95 1sfwA4 CYS 96 H -0.06 0.43 0.01 -0.55 8.50 8.34 1sfwA4 CYS 96 HA -0.21 0.12 0.55 -0.75 4.58 4.30 1sfwA4 CYS 96 HB2 -1.38 -0.03 0.09 -0.04 2.97 1.61 1sfwA4 CYS 96 HB3 -0.51 0.29 -0.02 -0.04 2.97 2.69 1sfwA4 ASN 97 H -0.07 0.36 -0.42 -0.55 8.53 7.86 1sfwA4 ASN 97 HA -0.08 -0.00 0.60 -0.75 4.76 4.52 1sfwA4 ASN 97 HB2 -0.06 0.08 0.13 -0.04 2.88 2.99 1sfwA4 ASN 97 HB3 -0.09 0.07 0.11 -0.04 2.79 2.84 1sfwA4 ASN 97 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.93 1sfwA4 ASN 97 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.65 1sfwA4 CYS 98 H -0.14 0.51 -0.03 -0.55 8.50 8.28 1sfwA4 CYS 98 HA -0.14 0.04 0.66 -0.75 4.58 4.38 1sfwA4 CYS 98 HB2 -0.26 0.07 0.12 -0.04 2.97 2.86 1sfwA4 CYS 98 HB3 -0.14 0.08 -0.02 -0.04 2.97 2.85 1sfwA4 ASP 99 H -0.10 0.44 -0.19 -0.55 8.40 8.00 1sfwA4 ASP 99 HA -0.82 0.05 0.51 -0.75 4.63 3.62 1sfwA4 ASP 99 HB2 0.04 0.10 0.23 -0.04 2.71 3.04 1sfwA4 ASP 99 HB3 -0.29 -0.06 0.03 -0.04 2.70 2.35 1sfwA4 ARG 100 H 0.03 0.63 0.08 -0.55 8.46 8.65 1sfwA4 ARG 100 HA 0.11 -0.02 0.57 -0.75 4.34 4.24 1sfwA4 ARG 100 HB2 0.07 -0.02 0.01 -0.04 1.90 1.91 1sfwA4 ARG 100 HB3 0.21 0.05 0.09 -0.04 1.80 2.11 1sfwA4 ARG 100 HG2 0.04 -0.11 -0.46 -0.04 1.67 1.10 1sfwA4 ARG 100 HG3 -0.01 0.21 0.04 -0.04 1.67 1.87 1sfwA4 ARG 100 HD2 -0.03 -0.10 -0.07 -0.04 3.22 2.99 1sfwA4 ARG 100 HD3 -0.03 0.10 -0.13 -0.04 3.22 3.12 1sfwA4 ASN 101 H -0.08 0.57 -0.20 -0.55 8.53 8.27 1sfwA4 ASN 101 HA -0.08 0.06 0.74 -0.75 4.76 4.73 1sfwA4 ASN 101 HB2 -0.08 0.04 0.12 -0.04 2.88 2.92 1sfwA4 ASN 101 HB3 -0.11 0.07 0.09 -0.04 2.79 2.80 1sfwA4 ASN 101 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.95 1sfwA4 ASN 101 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 1sfwA4 ALA 102 H -0.21 0.44 -0.26 -0.55 8.40 7.82 1sfwA4 ALA 102 HA -0.61 -0.02 0.83 -0.75 4.34 3.79 1sfwA4 ALA 102 HB3 -0.68 0.05 0.18 -0.04 1.41 0.93 1sfwA4 ALA 103 H -0.03 0.36 0.09 -0.55 8.40 8.27 1sfwA4 ALA 103 HA -0.06 0.08 0.66 -0.75 4.34 4.27 1sfwA4 ALA 103 HB3 -0.04 0.05 0.08 -0.04 1.41 1.47 1sfwA4 ILE 104 H -0.11 0.14 -0.56 -0.55 8.25 7.17 1sfwA4 ILE 104 HA -0.01 0.09 0.55 -0.75 4.18 4.06 1sfwA4 ILE 104 HB -0.08 -0.01 0.06 -0.04 1.89 1.81 1sfwA4 ILE 104 HG12 -0.03 0.00 0.07 -0.04 1.49 1.50 1sfwA4 ILE 104 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 1sfwA4 ILE 104 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1sfwA4 ILE 104 HD13 -0.01 0.05 -0.06 -0.04 0.88 0.82 1sfwA4 CYS 105 H -0.19 0.35 -0.07 -0.55 8.50 8.05 1sfwA4 CYS 105 HA 0.02 -0.02 0.79 -0.75 4.58 4.62 1sfwA4 CYS 105 HB2 -0.61 0.12 0.28 -0.04 2.97 2.71 1sfwA4 CYS 105 HB3 -0.08 -0.03 0.09 -0.04 2.97 2.91 1sfwA4 PHE 106 H -0.16 0.49 -0.13 -0.55 8.34 7.98 1sfwA4 PHE 106 HA 0.41 0.03 0.25 -0.75 4.62 4.56 1sfwA4 PHE 106 HB2 -0.14 -0.01 0.18 -0.04 3.15 3.14 1sfwA4 PHE 106 HB3 -0.11 0.05 -0.01 -0.04 3.06 2.94 1sfwA4 PHE 106 HD2 -0.15 -0.03 -0.23 -0.04 7.28 6.83 1sfwA4 PHE 106 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.13 1sfwA4 PHE 106 HZ -0.05 -0.01 -0.27 -0.04 7.32 6.95 1sfwA4 SER 107 H 0.10 0.39 -0.28 -0.55 8.46 8.12 1sfwA4 SER 107 HA 0.03 0.22 0.62 -0.75 4.49 4.60 1sfwA4 SER 107 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1sfwA4 SER 107 HB3 -0.00 -0.06 0.25 -0.04 3.93 4.08 1sfwA4 LYS 108 H 0.16 0.08 -0.82 -0.55 8.42 7.28 1sfwA4 LYS 108 HA -0.01 0.13 0.78 -0.75 4.32 4.47 1sfwA4 LYS 108 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 1sfwA4 LYS 108 HB3 0.01 -0.01 -0.08 -0.04 1.79 1.67 1sfwA4 LYS 108 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.27 1sfwA4 LYS 108 HG3 0.03 0.08 0.05 -0.04 1.46 1.58 1sfwA4 LYS 108 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1sfwA4 LYS 108 HD3 0.00 -0.11 0.09 -0.04 1.68 1.61 1sfwA4 LYS 108 HE2 0.02 0.13 0.11 -0.04 2.99 3.21 1sfwA4 LYS 108 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1sfwA4 ALA 109 H 0.11 0.27 0.23 -0.55 8.40 8.46 1sfwA4 ALA 109 HA 0.09 -0.03 0.35 -0.75 4.34 4.00 1sfwA4 ALA 109 HB3 0.18 -0.03 0.08 -0.04 1.41 1.60 1sfwA4 PRO 110 HA 0.09 0.20 0.60 -0.51 4.44 4.83 1sfwA4 PRO 110 HB2 0.06 0.03 0.23 -0.04 2.28 2.56 1sfwA4 PRO 110 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1sfwA4 PRO 110 HG2 0.07 -0.06 -0.06 -0.04 2.03 1.94 1sfwA4 PRO 110 HG3 0.05 -0.01 0.07 -0.04 2.03 2.11 1sfwA4 PRO 110 HD2 0.10 -0.00 0.09 -0.04 3.68 3.83 1sfwA4 PRO 110 HD3 0.07 0.11 0.07 -0.04 3.65 3.86 1sfwA4 TYR 111 H 0.30 0.49 -0.24 -0.55 8.29 8.29 1sfwA4 TYR 111 HA 0.12 -0.18 0.16 -0.75 4.56 3.90 1sfwA4 TYR 111 HB2 0.06 0.34 0.09 -0.04 3.06 3.50 1sfwA4 TYR 111 HB3 0.05 -0.07 -0.10 -0.04 2.98 2.82 1sfwA4 TYR 111 HD2 0.07 0.03 -0.22 -0.04 7.15 6.99 1sfwA4 TYR 111 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 1sfwA4 ASN 112 H -0.15 0.13 0.07 -0.55 8.53 8.03 1sfwA4 ASN 112 HA 0.10 0.18 0.69 -0.75 4.76 4.98 1sfwA4 ASN 112 HB2 0.16 -0.13 0.15 -0.04 2.88 3.02 1sfwA4 ASN 112 HB3 0.06 -0.06 0.05 -0.04 2.79 2.80 1sfwA4 ASN 112 HD21 0.05 0.07 -0.00 -0.04 7.03 7.11 1sfwA4 ASN 112 HD22 0.07 -0.22 -0.08 -0.04 7.74 7.47 1sfwA4 LYS 113 H 0.11 0.23 -0.00 -0.55 8.42 8.21 1sfwA4 LYS 113 HA 0.01 0.11 0.63 -0.75 4.32 4.31 1sfwA4 LYS 113 HB2 0.13 0.04 0.11 -0.04 1.87 2.10 1sfwA4 LYS 113 HB3 0.40 0.05 -0.04 -0.04 1.79 2.16 1sfwA4 LYS 113 HG2 0.10 0.08 0.03 -0.04 1.46 1.62 1sfwA4 LYS 113 HG3 0.22 -0.02 0.01 -0.04 1.46 1.63 1sfwA4 LYS 113 HD2 0.03 0.01 0.12 -0.04 1.69 1.80 1sfwA4 LYS 113 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 1sfwA4 LYS 113 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 1sfwA4 LYS 113 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.73 1sfwA4 GLU 114 H -0.54 0.21 -0.23 -0.55 8.60 7.49 1sfwA4 GLU 114 HA -0.10 0.13 0.26 -0.75 4.29 3.82 1sfwA4 GLU 114 HB2 -0.04 0.10 -0.30 -0.04 2.09 1.82 1sfwA4 GLU 114 HB3 -0.10 -0.13 -0.43 -0.04 1.99 1.28 1sfwA4 GLU 114 HG2 0.02 0.02 -0.07 -0.04 2.34 2.26 1sfwA4 GLU 114 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.11 1sfwA4 HIS 115 H -0.74 0.19 0.05 -0.55 8.41 7.36 1sfwA4 HIS 115 HA -0.14 0.19 0.65 -0.75 4.63 4.58 1sfwA4 HIS 115 HB2 -0.13 -0.02 0.09 -0.04 3.26 3.16 1sfwA4 HIS 115 HB3 -0.13 0.05 0.10 -0.04 3.20 3.18 1sfwA4 HIS 115 HD2 -0.13 0.02 0.05 -0.04 6.97 6.87 1sfwA4 HIS 115 HE1 -0.32 -0.01 0.07 -0.04 7.75 7.44 1sfwA4 LYS 116 H -0.26 0.43 -0.11 -0.55 8.42 7.92 1sfwA4 LYS 116 HA -0.25 0.12 0.55 -0.75 4.32 3.98 1sfwA4 LYS 116 HB2 -0.07 0.03 -0.18 -0.04 1.87 1.61 1sfwA4 LYS 116 HB3 -0.13 0.04 -0.14 -0.04 1.79 1.53 1sfwA4 LYS 116 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 1sfwA4 LYS 116 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 1sfwA4 LYS 116 HD2 0.18 0.09 0.03 -0.04 1.69 1.96 1sfwA4 LYS 116 HD3 0.05 0.01 -0.02 -0.04 1.68 1.69 1sfwA4 LYS 116 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1sfwA4 LYS 116 HE3 0.05 0.16 0.13 -0.04 2.99 3.29 1sfwA4 ASN 117 H 0.05 0.44 0.16 -0.55 8.53 8.64 1sfwA4 ASN 117 HA 0.01 0.06 0.33 -0.75 4.76 4.41 1sfwA4 ASN 117 HB2 -0.01 -0.09 -0.58 -0.04 2.88 2.16 1sfwA4 ASN 117 HB3 0.00 0.06 0.03 -0.04 2.79 2.83 1sfwA4 ASN 117 HD21 0.01 -0.02 0.00 -0.04 7.03 6.97 1sfwA4 ASN 117 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1sfwA4 LEU 118 H 0.00 -0.00 -0.64 -0.55 8.37 7.18 1sfwA4 LEU 118 HA -0.06 0.02 0.24 -0.75 4.35 3.79 1sfwA4 LEU 118 HB2 0.04 -0.11 -0.38 -0.04 1.64 1.15 1sfwA4 LEU 118 HB3 0.05 0.21 -0.05 -0.04 1.64 1.82 1sfwA4 LEU 118 HG 0.27 0.08 -0.10 -0.04 1.64 1.84 1sfwA4 LEU 118 HD13 -0.06 -0.21 -0.38 -0.04 0.93 0.24 1sfwA4 LEU 118 HD23 0.25 -0.04 0.03 -0.04 0.89 1.09 1sfwA4 ASP 119 H -0.93 -0.04 0.06 -0.55 8.40 6.94 1sfwA4 ASP 119 HA -0.28 0.16 0.44 -0.75 4.63 4.20 1sfwA4 ASP 119 HB2 -1.06 0.07 -0.00 -0.04 2.71 1.67 1sfwA4 ASP 119 HB3 -2.30 -0.15 0.16 -0.04 2.70 0.36 1sfwA4 THR 120 H -0.12 0.13 0.07 -0.55 8.28 7.81 1sfwA4 THR 120 HA 0.11 0.11 0.52 -0.75 4.39 4.37 1sfwA4 THR 120 HB 0.04 0.23 0.19 -0.04 4.32 4.74 1sfwA4 THR 120 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 1sfwA4 LYS 121 H 0.50 -0.15 0.05 -0.55 8.42 8.27 1sfwA4 LYS 121 HA 0.08 0.28 0.74 -0.75 4.32 4.67 1sfwA4 LYS 121 HB2 0.29 -0.15 0.13 -0.04 1.87 2.10 1sfwA4 LYS 121 HB3 0.09 0.10 0.05 -0.04 1.79 1.98 1sfwA4 LYS 121 HG2 0.07 0.12 0.01 -0.04 1.46 1.62 1sfwA4 LYS 121 HG3 0.11 -0.04 -0.65 -0.04 1.46 0.83 1sfwA4 LYS 121 HD2 0.09 0.02 -0.01 -0.04 1.69 1.76 1sfwA4 LYS 121 HD3 0.05 0.07 -0.02 -0.04 1.68 1.74 1sfwA4 LYS 121 HE2 0.03 -0.09 -0.02 -0.04 2.99 2.86 1sfwA4 LYS 121 HE3 0.26 -0.09 0.01 -0.04 2.99 3.13 1sfwA4 LYS 122 H -0.17 0.16 0.13 -0.55 8.42 7.99 1sfwA4 LYS 122 HA -0.21 0.17 0.56 -0.75 4.32 4.09 1sfwA4 LYS 122 HB2 -1.95 -0.12 0.20 -0.04 1.87 -0.04 1sfwA4 LYS 122 HB3 -1.19 0.09 -0.05 -0.04 1.79 0.60 1sfwA4 LYS 122 HG2 -0.35 0.07 0.05 -0.04 1.46 1.18 1sfwA4 LYS 122 HG3 -0.36 0.01 0.08 -0.04 1.46 1.15 1sfwA4 LYS 122 HD2 -0.81 -0.02 0.01 -0.04 1.69 0.83 1sfwA4 LYS 122 HD3 -0.27 0.05 0.01 -0.04 1.68 1.43 1sfwA4 LYS 122 HE2 -0.14 0.02 0.02 -0.04 2.99 2.85 1sfwA4 LYS 122 HE3 -0.19 -0.06 0.04 -0.04 2.99 2.74 1sfwA4 TYR 123 H -0.02 -0.25 -0.09 -0.55 8.29 7.37 1sfwA4 TYR 123 HA -0.04 0.07 0.35 -0.75 4.56 4.18 1sfwA4 TYR 123 HB2 -0.02 -0.24 -0.26 -0.04 3.06 2.50 1sfwA4 TYR 123 HB3 -0.01 0.34 -0.16 -0.04 2.98 3.11 1sfwA4 TYR 123 HD2 -0.01 -0.07 0.09 -0.04 7.15 7.11 1sfwA4 TYR 123 HE2 -0.01 0.12 0.03 -0.04 6.85 6.95 1sfwA4 CYS 124 H 0.13 -0.24 -0.41 -0.55 8.50 7.43 1sfwA4 CYS 124 HA -0.01 0.20 0.21 -0.75 4.58 4.23 1sfwA4 CYS 124 HB2 -0.03 0.14 -0.44 -0.04 2.97 2.59 1sfwA4 CYS 124 HB3 0.02 -0.04 0.01 -0.04 2.97 2.92