============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 14 0.840 -9.204 10.251 2.468 -99.200 -91.000 TYR 21 0.840 -2.655 12.888 -2.130 -99.200 -91.000 HIS 25 0.900 6.174 9.615 1.704 -99.200 -91.000 PHE 26 1.000 1.613 3.786 -4.758 -99.200 -91.000 TRP 36 1.040 -7.781 8.009 -2.316 -99.200 -91.000 TRP6 36 1.020 -6.395 7.919 -4.223 -99.200 -91.000 PHE 37 1.000 -6.391 2.154 3.017 -99.200 -91.000 HIS 38 0.900 0.355 7.329 3.065 -99.200 -91.000 TYR 55 0.840 -4.883 -0.772 -2.466 -99.200 -91.000 HIS 56 0.900 -9.896 -6.081 -4.110 -99.200 -91.000 PHE 64 1.000 -14.756 -8.190 -1.654 -99.200 -91.000 TRP 72 1.040 -1.307 -2.377 -17.530 -99.200 -91.000 TRP6 72 1.020 -1.312 -0.307 -18.661 -99.200 -91.000 HIS 73 0.900 -3.300 -6.050 -24.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wepA17 GLY 1 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 1wepA17 GLY 1 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 1wepA17 SER 2 H -0.00 0.30 0.08 -0.55 8.46 8.29 1wepA17 SER 2 HA -0.00 0.01 0.45 -0.75 4.49 4.20 1wepA17 SER 2 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 1wepA17 SER 2 HB3 -0.00 0.19 -0.22 -0.04 3.93 3.87 1wepA17 SER 3 H -0.00 0.13 0.14 -0.55 8.46 8.19 1wepA17 SER 3 HA -0.00 0.03 0.36 -0.75 4.49 4.13 1wepA17 SER 3 HB2 -0.00 0.24 0.00 -0.04 3.95 4.15 1wepA17 SER 3 HB3 -0.00 -0.00 0.23 -0.04 3.93 4.12 1wepA17 GLY 4 H -0.00 -0.04 -0.13 -0.55 8.43 7.71 1wepA17 GLY 4 HA2 -0.00 0.18 0.57 -0.51 4.01 4.25 1wepA17 GLY 4 HA3 -0.00 0.02 0.23 -0.51 4.01 3.74 1wepA17 SER 5 H -0.00 0.22 0.17 -0.55 8.46 8.29 1wepA17 SER 5 HA -0.00 0.14 0.83 -0.75 4.49 4.70 1wepA17 SER 5 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 1wepA17 SER 5 HB3 -0.00 0.06 -0.16 -0.04 3.93 3.78 1wepA17 SER 6 H -0.00 0.19 0.17 -0.55 8.46 8.28 1wepA17 SER 6 HA -0.00 0.19 0.91 -0.75 4.49 4.83 1wepA17 SER 6 HB2 -0.00 -0.02 -0.11 -0.04 3.95 3.78 1wepA17 SER 6 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1wepA17 GLY 7 H -0.00 0.12 0.07 -0.55 8.43 8.06 1wepA17 GLY 7 HA2 -0.00 0.23 0.84 -0.51 4.01 4.56 1wepA17 GLY 7 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 1wepA17 MET 8 H -0.00 0.17 0.12 -0.55 8.47 8.21 1wepA17 MET 8 HA -0.00 0.16 0.94 -0.75 4.52 4.86 1wepA17 MET 8 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 1wepA17 MET 8 HB3 -0.00 -0.01 0.16 -0.04 2.03 2.13 1wepA17 MET 8 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.52 1wepA17 MET 8 HG3 -0.01 0.13 -0.20 -0.04 2.56 2.44 1wepA17 MET 8 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 1wepA17 ALA 9 H -0.01 0.18 0.15 -0.55 8.40 8.18 1wepA17 ALA 9 HA -0.01 0.18 0.82 -0.75 4.34 4.58 1wepA17 ALA 9 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1wepA17 LEU 10 H -0.01 0.20 0.08 -0.55 8.37 8.09 1wepA17 LEU 10 HA -0.01 0.13 0.93 -0.75 4.35 4.66 1wepA17 LEU 10 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.63 1wepA17 LEU 10 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.53 1wepA17 LEU 10 HG -0.02 -0.07 0.11 -0.04 1.64 1.62 1wepA17 LEU 10 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 1wepA17 LEU 10 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1wepA17 VAL 11 H -0.00 0.11 0.06 -0.55 8.24 7.85 1wepA17 VAL 11 HA -0.00 0.05 0.35 -0.75 4.13 3.77 1wepA17 VAL 11 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1wepA17 VAL 11 HG13 0.02 -0.03 0.06 -0.04 0.97 0.97 1wepA17 VAL 11 HG23 0.10 0.01 -0.08 -0.04 0.95 0.93 1wepA17 PRO 12 HA -0.14 0.05 0.47 -0.51 4.44 4.31 1wepA17 PRO 12 HB2 -0.33 0.13 0.01 -0.04 2.28 2.05 1wepA17 PRO 12 HB3 -0.13 0.01 0.14 -0.04 2.02 2.00 1wepA17 PRO 12 HG2 -0.21 0.03 0.04 -0.04 2.03 1.85 1wepA17 PRO 12 HG3 -0.06 0.02 0.07 -0.04 2.03 2.02 1wepA17 PRO 12 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 1wepA17 PRO 12 HD3 -0.04 0.13 0.16 -0.04 3.65 3.87 1wepA17 VAL 13 H -0.22 0.09 0.11 -0.55 8.24 7.67 1wepA17 VAL 13 HA -0.22 0.13 0.27 -0.75 4.13 3.56 1wepA17 VAL 13 HB -0.05 -0.16 -0.27 -0.04 2.12 1.60 1wepA17 VAL 13 HG13 -0.04 0.02 -0.51 -0.04 0.97 0.40 1wepA17 VAL 13 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.79 1wepA17 TYR 14 H 0.04 0.31 0.30 -0.55 8.29 8.39 1wepA17 TYR 14 HA -0.10 0.20 0.98 -0.75 4.56 4.89 1wepA17 TYR 14 HB2 -0.13 0.13 0.25 -0.04 3.06 3.27 1wepA17 TYR 14 HB3 -0.13 -0.27 0.23 -0.04 2.98 2.77 1wepA17 TYR 14 HD2 0.01 0.02 0.14 -0.04 7.15 7.27 1wepA17 TYR 14 HE2 -0.02 -0.01 0.05 -0.04 6.85 6.83 1wepA17 CYS 15 H 0.02 0.10 0.29 -0.55 8.50 8.36 1wepA17 CYS 15 HA -0.33 0.12 0.59 -0.75 4.58 4.21 1wepA17 CYS 15 HB2 -0.13 0.15 0.16 -0.04 2.97 3.11 1wepA17 CYS 15 HB3 0.11 -0.13 0.06 -0.04 2.97 2.98 1wepA17 LEU 16 H 0.33 0.06 0.23 -0.55 8.37 8.44 1wepA17 LEU 16 HA 0.17 0.25 0.59 -0.75 4.35 4.61 1wepA17 LEU 16 HB2 0.17 0.01 0.05 -0.04 1.64 1.83 1wepA17 LEU 16 HB3 0.15 0.09 0.12 -0.04 1.64 1.96 1wepA17 LEU 16 HG 0.48 -0.17 0.13 -0.04 1.64 2.04 1wepA17 LEU 16 HD13 0.12 0.01 0.01 -0.04 0.93 1.03 1wepA17 LEU 16 HD23 0.22 0.03 -0.01 -0.04 0.89 1.08 1wepA17 CYS 17 H 0.18 -0.06 -0.10 -0.55 8.50 7.97 1wepA17 CYS 17 HA 0.09 0.22 0.51 -0.75 4.58 4.65 1wepA17 CYS 17 HB2 0.10 0.09 0.10 -0.04 2.97 3.22 1wepA17 CYS 17 HB3 0.13 0.02 0.06 -0.04 2.97 3.14 1wepA17 ARG 18 H 0.08 0.15 -1.06 -0.55 8.46 7.07 1wepA17 ARG 18 HA 0.02 0.09 0.14 -0.75 4.34 3.83 1wepA17 ARG 18 HB2 0.04 0.16 -0.20 -0.04 1.90 1.86 1wepA17 ARG 18 HB3 0.01 -0.02 0.17 -0.04 1.80 1.92 1wepA17 ARG 18 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1wepA17 ARG 18 HG3 0.02 0.01 -0.03 -0.04 1.67 1.63 1wepA17 ARG 18 HD2 0.06 0.06 -0.20 -0.04 3.22 3.10 1wepA17 ARG 18 HD3 0.05 -0.04 -0.24 -0.04 3.22 2.94 1wepA17 GLN 19 H 0.08 -0.02 -0.19 -0.55 8.47 7.79 1wepA17 GLN 19 HA 0.06 0.35 0.88 -0.75 4.36 4.89 1wepA17 GLN 19 HB2 0.26 -0.18 -0.09 -0.04 2.15 2.10 1wepA17 GLN 19 HB3 0.18 -0.02 -0.13 -0.04 2.02 2.00 1wepA17 GLN 19 HG2 0.13 0.04 -0.42 -0.04 2.40 2.11 1wepA17 GLN 19 HG3 0.14 -0.07 -0.12 -0.04 2.39 2.30 1wepA17 GLN 19 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1wepA17 GLN 19 HE22 0.04 -0.10 -0.03 -0.04 7.69 7.55 1wepA17 PRO 20 HA 0.09 0.30 0.39 -0.51 4.44 4.71 1wepA17 PRO 20 HB2 0.11 0.01 -0.05 -0.04 2.28 2.31 1wepA17 PRO 20 HB3 0.03 0.29 -0.11 -0.04 2.02 2.19 1wepA17 PRO 20 HG2 0.06 -0.07 0.14 -0.04 2.03 2.12 1wepA17 PRO 20 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 1wepA17 PRO 20 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 1wepA17 PRO 20 HD3 0.03 0.25 0.12 -0.04 3.65 4.01 1wepA17 TYR 21 H 0.12 0.19 -0.03 -0.55 8.29 8.02 1wepA17 TYR 21 HA -0.05 -0.00 0.29 -0.75 4.56 4.04 1wepA17 TYR 21 HB2 -0.23 0.29 0.04 -0.04 3.06 3.12 1wepA17 TYR 21 HB3 -0.10 -0.03 -0.15 -0.04 2.98 2.66 1wepA17 TYR 21 HD2 -0.25 -0.00 -0.09 -0.04 7.15 6.76 1wepA17 TYR 21 HE2 -0.22 0.01 -0.09 -0.04 6.85 6.50 1wepA17 ASN 22 H -0.26 0.20 -0.06 -0.55 8.53 7.86 1wepA17 ASN 22 HA -0.27 0.22 0.96 -0.75 4.76 4.91 1wepA17 ASN 22 HB2 0.09 0.02 0.13 -0.04 2.88 3.08 1wepA17 ASN 22 HB3 -0.25 -0.04 0.10 -0.04 2.79 2.56 1wepA17 ASN 22 HD21 -0.18 -0.02 -0.01 -0.04 7.03 6.77 1wepA17 ASN 22 HD22 -0.08 0.05 -0.06 -0.04 7.74 7.61 1wepA17 VAL 23 H -0.53 0.28 -0.02 -0.55 8.24 7.42 1wepA17 VAL 23 HA -0.45 0.11 0.32 -0.75 4.13 3.36 1wepA17 VAL 23 HB 0.05 0.02 0.06 -0.04 2.12 2.21 1wepA17 VAL 23 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1wepA17 VAL 23 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1wepA17 ASN 24 H -0.24 -0.08 -0.49 -0.55 8.53 7.17 1wepA17 ASN 24 HA -0.07 0.12 0.49 -0.75 4.76 4.55 1wepA17 ASN 24 HB2 -0.39 -0.04 -0.01 -0.04 2.88 2.40 1wepA17 ASN 24 HB3 -0.13 0.03 0.05 -0.04 2.79 2.69 1wepA17 ASN 24 HD21 -0.07 0.05 -0.02 -0.04 7.03 6.95 1wepA17 ASN 24 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 1wepA17 HIS 25 H -0.14 0.09 -0.17 -0.55 8.41 7.65 1wepA17 HIS 25 HA 0.03 0.16 0.81 -0.75 4.63 4.88 1wepA17 HIS 25 HB2 -0.05 -0.01 0.09 -0.04 3.26 3.25 1wepA17 HIS 25 HB3 0.05 -0.11 0.18 -0.04 3.20 3.28 1wepA17 HIS 25 HD2 -0.02 0.15 -0.17 -0.04 6.97 6.89 1wepA17 HIS 25 HE1 -0.08 0.03 -0.01 -0.04 7.75 7.65 1wepA17 PHE 26 H 0.31 0.02 0.21 -0.55 8.34 8.32 1wepA17 PHE 26 HA 0.11 0.25 0.69 -0.75 4.62 4.91 1wepA17 PHE 26 HB2 0.05 0.07 0.12 -0.04 3.15 3.36 1wepA17 PHE 26 HB3 0.05 -0.08 0.21 -0.04 3.06 3.20 1wepA17 PHE 26 HD2 0.06 -0.14 -0.02 -0.04 7.28 7.13 1wepA17 PHE 26 HE2 -0.02 -0.00 -0.17 -0.04 7.38 7.15 1wepA17 PHE 26 HZ -0.09 0.02 -0.28 -0.04 7.32 6.93 1wepA17 MET 27 H -0.57 0.31 0.24 -0.55 8.47 7.90 1wepA17 MET 27 HA -0.26 0.10 0.91 -0.75 4.52 4.51 1wepA17 MET 27 HB2 0.12 0.03 -0.08 -0.04 2.15 2.19 1wepA17 MET 27 HB3 0.36 0.08 0.00 -0.04 2.03 2.43 1wepA17 MET 27 HG2 -0.11 0.06 -0.19 -0.04 2.63 2.35 1wepA17 MET 27 HG3 0.17 0.02 -0.38 -0.04 2.56 2.33 1wepA17 MET 27 HE3 -0.14 -0.00 -0.35 -0.04 2.10 1.57 1wepA17 ILE 28 H -0.08 0.36 0.26 -0.55 8.25 8.23 1wepA17 ILE 28 HA -0.20 0.29 0.90 -0.75 4.18 4.41 1wepA17 ILE 28 HB -0.44 -0.01 -0.05 -0.04 1.89 1.36 1wepA17 ILE 28 HG12 -0.59 0.02 -0.20 -0.04 1.49 0.68 1wepA17 ILE 28 HG13 -0.30 -0.10 -0.26 -0.04 1.21 0.52 1wepA17 ILE 28 HG23 -0.03 0.05 -0.03 -0.04 0.93 0.88 1wepA17 ILE 28 HD13 -0.28 0.05 -0.27 -0.04 0.88 0.34 1wepA17 GLU 29 H -0.25 0.22 0.11 -0.55 8.60 8.13 1wepA17 GLU 29 HA -0.78 0.42 1.01 -0.75 4.29 4.19 1wepA17 GLU 29 HB2 -2.32 0.01 -0.16 -0.04 2.09 -0.41 1wepA17 GLU 29 HB3 -0.60 -0.02 0.04 -0.04 1.99 1.37 1wepA17 GLU 29 HG2 -0.48 -0.06 -0.22 -0.04 2.34 1.54 1wepA17 GLU 29 HG3 -1.19 0.14 -0.13 -0.04 2.34 1.11 1wepA17 CYS 30 H -0.10 0.34 0.04 -0.55 8.50 8.23 1wepA17 CYS 30 HA -0.28 0.34 0.44 -0.75 4.58 4.33 1wepA17 CYS 30 HB2 -0.25 0.00 0.05 -0.04 2.97 2.73 1wepA17 CYS 30 HB3 -0.05 -0.09 0.21 -0.04 2.97 3.00 1wepA17 GLY 31 H -0.09 0.78 0.29 -0.55 8.43 8.86 1wepA17 GLY 31 HA2 -0.10 0.14 0.46 -0.51 4.01 4.00 1wepA17 GLY 31 HA3 -0.05 0.07 0.39 -0.51 4.01 3.91 1wepA17 LEU 32 H -0.22 -0.25 -0.92 -0.55 8.37 6.43 1wepA17 LEU 32 HA -0.25 0.31 0.88 -0.75 4.35 4.53 1wepA17 LEU 32 HB2 -0.45 -0.15 -0.00 -0.04 1.64 0.99 1wepA17 LEU 32 HB3 -0.54 0.08 0.03 -0.04 1.64 1.17 1wepA17 LEU 32 HG -0.77 -0.10 -0.32 -0.04 1.64 0.41 1wepA17 LEU 32 HD13 -1.87 0.00 -0.07 -0.04 0.93 -1.05 1wepA17 LEU 32 HD23 -0.62 0.10 -0.10 -0.04 0.89 0.23 1wepA17 CYS 33 H -0.15 -0.20 0.09 -0.55 8.50 7.70 1wepA17 CYS 33 HA -0.05 0.32 0.91 -0.75 4.58 5.01 1wepA17 CYS 33 HB2 0.02 -0.17 0.06 -0.04 2.97 2.85 1wepA17 CYS 33 HB3 0.03 0.11 0.10 -0.04 2.97 3.17 1wepA17 GLN 34 H -0.10 0.20 0.20 -0.55 8.47 8.22 1wepA17 GLN 34 HA -0.13 0.11 0.34 -0.75 4.36 3.92 1wepA17 GLN 34 HB2 -0.01 0.24 -0.20 -0.04 2.15 2.14 1wepA17 GLN 34 HB3 -0.00 -0.01 0.22 -0.04 2.02 2.18 1wepA17 GLN 34 HG2 -0.06 0.01 -0.03 -0.04 2.40 2.28 1wepA17 GLN 34 HG3 -0.04 -0.01 -0.28 -0.04 2.39 2.02 1wepA17 GLN 34 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.86 1wepA17 GLN 34 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1wepA17 ASP 35 H -0.04 -0.19 -0.19 -0.55 8.40 7.43 1wepA17 ASP 35 HA 0.08 0.30 0.72 -0.75 4.63 4.99 1wepA17 ASP 35 HB2 0.21 -0.19 0.01 -0.04 2.71 2.70 1wepA17 ASP 35 HB3 -0.19 -0.01 0.12 -0.04 2.70 2.57 1wepA17 TRP 36 H -0.12 0.24 0.13 -0.55 7.97 7.67 1wepA17 TRP 36 HA -0.04 0.37 1.01 -0.75 4.62 5.21 1wepA17 TRP 36 HB2 -0.51 0.01 0.08 -0.04 3.23 2.77 1wepA17 TRP 36 HB3 -0.23 -0.04 0.01 -0.04 3.23 2.93 1wepA17 TRP 36 HD1 -0.61 -0.01 -0.20 -0.04 7.22 6.36 1wepA17 TRP 36 HE1 -0.24 0.03 -0.09 -0.04 10.20 9.86 1wepA17 TRP 36 HE3 -0.13 -0.10 -0.14 -0.04 7.59 7.18 1wepA17 TRP 36 HZ2 -0.13 0.01 -0.08 -0.04 7.44 7.19 1wepA17 TRP 36 HZ3 -0.12 0.08 -0.29 -0.04 7.13 6.76 1wepA17 TRP 36 HH2 -0.09 0.00 -0.09 -0.04 7.19 6.97 1wepA17 PHE 37 H 0.25 0.37 0.20 -0.55 8.34 8.61 1wepA17 PHE 37 HA 0.01 0.11 0.84 -0.75 4.62 4.83 1wepA17 PHE 37 HB2 0.18 -0.01 -0.11 -0.04 3.15 3.17 1wepA17 PHE 37 HB3 0.13 -0.05 0.11 -0.04 3.06 3.21 1wepA17 PHE 37 HD2 0.18 -0.12 -0.15 -0.04 7.28 7.15 1wepA17 PHE 37 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 1wepA17 PHE 37 HZ 0.05 0.06 -0.04 -0.04 7.32 7.34 1wepA17 HIS 38 H 0.26 0.10 0.22 -0.55 8.41 8.44 1wepA17 HIS 38 HA 0.16 0.43 1.00 -0.75 4.63 5.46 1wepA17 HIS 38 HB2 0.16 -0.07 0.22 -0.04 3.26 3.53 1wepA17 HIS 38 HB3 0.14 -0.02 0.17 -0.04 3.20 3.45 1wepA17 HIS 38 HD2 0.10 0.24 -0.05 -0.04 6.97 7.21 1wepA17 HIS 38 HE1 0.08 0.03 -0.11 -0.04 7.75 7.71 1wepA17 GLY 39 H 0.54 0.50 0.20 -0.55 8.43 9.12 1wepA17 GLY 39 HA2 0.27 -0.05 0.46 -0.51 4.01 4.18 1wepA17 GLY 39 HA3 0.28 0.34 0.43 -0.51 4.01 4.54 1wepA17 SER 40 H 0.17 0.05 -0.20 -0.55 8.46 7.93 1wepA17 SER 40 HA 0.03 0.21 0.58 -0.75 4.49 4.56 1wepA17 SER 40 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.92 1wepA17 SER 40 HB3 -0.00 0.10 -0.02 -0.04 3.93 3.96 1wepA17 CYS 41 H 0.20 -0.06 -0.20 -0.55 8.50 7.89 1wepA17 CYS 41 HA 0.11 0.20 0.54 -0.75 4.58 4.68 1wepA17 CYS 41 HB2 0.29 -0.14 0.22 -0.04 2.97 3.30 1wepA17 CYS 41 HB3 0.21 0.02 0.10 -0.04 2.97 3.26 1wepA17 VAL 42 H 0.15 0.27 -0.13 -0.55 8.24 7.98 1wepA17 VAL 42 HA 0.07 0.20 0.82 -0.75 4.13 4.47 1wepA17 VAL 42 HB 0.13 0.03 -0.03 -0.04 2.12 2.21 1wepA17 VAL 42 HG13 0.15 -0.04 -0.09 -0.04 0.97 0.95 1wepA17 VAL 42 HG23 0.06 0.03 -0.16 -0.04 0.95 0.84 1wepA17 GLY 43 H 0.08 0.07 0.00 -0.55 8.43 8.04 1wepA17 GLY 43 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1wepA17 GLY 43 HA3 0.03 0.21 0.92 -0.51 4.01 4.66 1wepA17 ILE 44 H 0.05 0.22 0.40 -0.55 8.25 8.36 1wepA17 ILE 44 HA -0.05 0.24 0.94 -0.75 4.18 4.56 1wepA17 ILE 44 HB 0.09 -0.12 -0.04 -0.04 1.89 1.78 1wepA17 ILE 44 HG12 0.03 0.12 -0.12 -0.04 1.49 1.48 1wepA17 ILE 44 HG13 0.04 -0.01 -0.46 -0.04 1.21 0.74 1wepA17 ILE 44 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1wepA17 ILE 44 HD13 -0.20 -0.00 -0.15 -0.04 0.88 0.48 1wepA17 GLU 45 H -0.19 0.22 0.16 -0.55 8.60 8.23 1wepA17 GLU 45 HA -0.55 0.22 0.97 -0.75 4.29 4.18 1wepA17 GLU 45 HB2 -0.17 0.02 0.10 -0.04 2.09 2.00 1wepA17 GLU 45 HB3 -0.22 -0.09 0.09 -0.04 1.99 1.74 1wepA17 GLU 45 HG2 -0.15 0.03 -0.02 -0.04 2.34 2.17 1wepA17 GLU 45 HG3 -0.15 0.04 -0.37 -0.04 2.34 1.82 1wepA17 GLU 46 H -0.60 0.24 0.18 -0.55 8.60 7.88 1wepA17 GLU 46 HA -0.22 0.11 0.43 -0.75 4.29 3.85 1wepA17 GLU 46 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 1wepA17 GLU 46 HB3 -0.09 0.02 0.12 -0.04 1.99 2.00 1wepA17 GLU 46 HG2 0.06 0.01 -0.08 -0.04 2.34 2.30 1wepA17 GLU 46 HG3 0.31 0.03 0.07 -0.04 2.34 2.71 1wepA17 GLU 47 H -0.17 0.06 -0.15 -0.55 8.60 7.79 1wepA17 GLU 47 HA -0.09 0.15 0.39 -0.75 4.29 3.99 1wepA17 GLU 47 HB2 -0.09 0.10 0.03 -0.04 2.09 2.09 1wepA17 GLU 47 HB3 -0.09 0.02 0.08 -0.04 1.99 1.97 1wepA17 GLU 47 HG2 -0.12 -0.07 0.02 -0.04 2.34 2.13 1wepA17 GLU 47 HG3 -0.11 -0.05 -0.10 -0.04 2.34 2.04 1wepA17 ASN 48 H -0.14 0.04 -0.44 -0.55 8.53 7.45 1wepA17 ASN 48 HA -0.07 0.21 0.66 -0.75 4.76 4.80 1wepA17 ASN 48 HB2 -0.09 -0.09 0.13 -0.04 2.88 2.79 1wepA17 ASN 48 HB3 -0.03 0.04 0.00 -0.04 2.79 2.76 1wepA17 ASN 48 HD21 -0.09 -0.13 0.02 -0.04 7.03 6.79 1wepA17 ASN 48 HD22 -0.06 0.08 -0.03 -0.04 7.74 7.68 1wepA17 ALA 49 H -0.07 0.41 -0.02 -0.55 8.40 8.18 1wepA17 ALA 49 HA 0.10 0.01 0.39 -0.75 4.34 4.08 1wepA17 ALA 49 HB3 0.31 0.01 0.08 -0.04 1.41 1.76 1wepA17 VAL 50 H 0.00 0.34 -0.28 -0.55 8.24 7.75 1wepA17 VAL 50 HA 0.09 0.06 0.31 -0.75 4.13 3.84 1wepA17 VAL 50 HB -0.08 0.00 0.09 -0.04 2.12 2.08 1wepA17 VAL 50 HG13 -0.30 -0.03 -0.12 -0.04 0.97 0.48 1wepA17 VAL 50 HG23 -0.32 -0.00 0.04 -0.04 0.95 0.62 1wepA17 ASP 51 H -0.01 0.35 -0.78 -0.55 8.40 7.42 1wepA17 ASP 51 HA 0.39 0.07 0.74 -0.75 4.63 5.07 1wepA17 ASP 51 HB2 -0.01 0.18 0.15 -0.04 2.71 2.99 1wepA17 ASP 51 HB3 0.12 -0.11 0.09 -0.04 2.70 2.76 1wepA17 ILE 52 H 0.13 0.41 -0.09 -0.55 8.25 8.15 1wepA17 ILE 52 HA 0.11 0.19 0.72 -0.75 4.18 4.45 1wepA17 ILE 52 HB 0.11 0.05 0.24 -0.04 1.89 2.25 1wepA17 ILE 52 HG12 0.08 0.07 -0.09 -0.04 1.49 1.51 1wepA17 ILE 52 HG13 0.07 0.19 -0.11 -0.04 1.21 1.32 1wepA17 ILE 52 HG23 0.14 -0.03 -0.29 -0.04 0.93 0.71 1wepA17 ILE 52 HD13 0.07 -0.06 -0.12 -0.04 0.88 0.73 1wepA17 ASP 53 H 0.09 0.16 0.10 -0.55 8.40 8.20 1wepA17 ASP 53 HA 0.09 0.14 0.38 -0.75 4.63 4.48 1wepA17 ASP 53 HB2 0.03 -0.10 -0.31 -0.04 2.71 2.29 1wepA17 ASP 53 HB3 0.01 -0.00 -0.24 -0.04 2.70 2.42 1wepA17 ILE 54 H 0.02 0.18 -0.28 -0.55 8.25 7.63 1wepA17 ILE 54 HA 0.03 0.22 0.86 -0.75 4.18 4.54 1wepA17 ILE 54 HB -0.04 -0.10 0.15 -0.04 1.89 1.87 1wepA17 ILE 54 HG12 0.00 0.16 -0.14 -0.04 1.49 1.47 1wepA17 ILE 54 HG13 -0.00 -0.12 -0.45 -0.04 1.21 0.60 1wepA17 ILE 54 HG23 0.07 0.02 -0.01 -0.04 0.93 0.97 1wepA17 ILE 54 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1wepA17 TYR 55 H 0.13 0.29 0.00 -0.55 8.29 8.16 1wepA17 TYR 55 HA 0.00 0.05 0.40 -0.75 4.56 4.26 1wepA17 TYR 55 HB2 0.02 0.05 0.01 -0.04 3.06 3.10 1wepA17 TYR 55 HB3 -0.06 0.28 0.03 -0.04 2.98 3.20 1wepA17 TYR 55 HD2 -0.03 -0.02 -0.44 -0.04 7.15 6.61 1wepA17 TYR 55 HE2 0.09 0.06 -0.30 -0.04 6.85 6.66 1wepA17 HIS 56 H -0.07 0.20 0.09 -0.55 8.41 8.09 1wepA17 HIS 56 HA -0.49 0.00 0.95 -0.75 4.63 4.34 1wepA17 HIS 56 HB2 -0.13 0.01 -0.05 -0.04 3.26 3.05 1wepA17 HIS 56 HB3 -0.19 0.02 -0.04 -0.04 3.20 2.94 1wepA17 HIS 56 HD2 -0.21 0.10 -0.57 -0.04 6.97 6.25 1wepA17 HIS 56 HE1 -0.04 0.04 -0.12 -0.04 7.75 7.58 1wepA17 CYS 57 H -0.62 0.04 0.07 -0.55 8.50 7.44 1wepA17 CYS 57 HA -0.59 0.12 0.26 -0.75 4.58 3.61 1wepA17 CYS 57 HB2 -0.88 0.14 0.07 -0.04 2.97 2.26 1wepA17 CYS 57 HB3 -0.30 -0.03 0.09 -0.04 2.97 2.69 1wepA17 PRO 58 HA -0.06 0.17 0.41 -0.51 4.44 4.46 1wepA17 PRO 58 HB2 -0.05 0.09 0.15 -0.04 2.28 2.42 1wepA17 PRO 58 HB3 -0.03 0.13 0.17 -0.04 2.02 2.25 1wepA17 PRO 58 HG2 -0.22 0.05 -0.02 -0.04 2.03 1.80 1wepA17 PRO 58 HG3 -0.13 0.06 0.06 -0.04 2.03 1.98 1wepA17 PRO 58 HD2 -0.94 0.04 0.15 -0.04 3.68 2.89 1wepA17 PRO 58 HD3 -0.22 0.12 0.13 -0.04 3.65 3.63 1wepA17 ASP 59 H -0.19 -0.15 -1.05 -0.55 8.40 6.47 1wepA17 ASP 59 HA -0.03 0.30 0.86 -0.75 4.63 5.00 1wepA17 ASP 59 HB2 -0.01 0.08 -0.03 -0.04 2.71 2.71 1wepA17 ASP 59 HB3 -0.07 -0.11 -0.03 -0.04 2.70 2.45 1wepA17 CYS 60 H -0.13 0.07 -0.05 -0.55 8.50 7.85 1wepA17 CYS 60 HA 0.05 0.24 0.67 -0.75 4.58 4.80 1wepA17 CYS 60 HB2 -0.30 -0.00 0.05 -0.04 2.97 2.68 1wepA17 CYS 60 HB3 -0.22 0.06 0.03 -0.04 2.97 2.80 1wepA17 GLU 61 H -0.04 0.36 -0.02 -0.55 8.60 8.36 1wepA17 GLU 61 HA 0.13 0.14 0.49 -0.75 4.29 4.30 1wepA17 GLU 61 HB2 0.04 0.11 0.07 -0.04 2.09 2.27 1wepA17 GLU 61 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 1wepA17 GLU 61 HG2 0.04 -0.00 -0.33 -0.04 2.34 2.00 1wepA17 GLU 61 HG3 0.05 0.00 -0.37 -0.04 2.34 1.99 1wepA17 ALA 62 H 0.02 0.05 -0.92 -0.55 8.40 7.01 1wepA17 ALA 62 HA 0.02 0.10 0.33 -0.75 4.34 4.04 1wepA17 ALA 62 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 1wepA17 VAL 63 H 0.08 0.31 -0.62 -0.55 8.24 7.45 1wepA17 VAL 63 HA -0.04 0.17 0.81 -0.75 4.13 4.32 1wepA17 VAL 63 HB 0.02 -0.04 0.09 -0.04 2.12 2.15 1wepA17 VAL 63 HG13 -0.21 -0.01 -0.04 -0.04 0.97 0.67 1wepA17 VAL 63 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.66 1wepA17 PHE 64 H 0.27 0.57 0.22 -0.55 8.34 8.85 1wepA17 PHE 64 HA 0.02 0.10 0.57 -0.75 4.62 4.56 1wepA17 PHE 64 HB2 -0.00 -0.07 -0.02 -0.04 3.15 3.02 1wepA17 PHE 64 HB3 0.17 0.03 -0.08 -0.04 3.06 3.14 1wepA17 PHE 64 HD2 -0.02 0.03 0.03 -0.04 7.28 7.28 1wepA17 PHE 64 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.28 1wepA17 PHE 64 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 1wepA17 GLY 65 H 0.22 -0.04 0.10 -0.55 8.43 8.16 1wepA17 GLY 65 HA2 0.07 0.12 0.26 -0.51 4.01 3.96 1wepA17 GLY 65 HA3 0.09 0.22 0.93 -0.51 4.01 4.74 1wepA17 PRO 66 HA 0.02 0.03 0.43 -0.51 4.44 4.42 1wepA17 PRO 66 HB2 -0.01 0.11 0.03 -0.04 2.28 2.36 1wepA17 PRO 66 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1wepA17 PRO 66 HG2 -0.01 0.05 -0.06 -0.04 2.03 1.97 1wepA17 PRO 66 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1wepA17 PRO 66 HD2 0.03 0.19 0.20 -0.04 3.68 4.07 1wepA17 PRO 66 HD3 0.03 0.12 0.16 -0.04 3.65 3.91 1wepA17 SER 67 H -0.01 0.07 0.15 -0.55 8.46 8.13 1wepA17 SER 67 HA -0.44 0.15 0.64 -0.75 4.49 4.08 1wepA17 SER 67 HB2 0.05 0.09 -0.03 -0.04 3.95 4.02 1wepA17 SER 67 HB3 0.11 -0.26 0.18 -0.04 3.93 3.92 1wepA17 ILE 68 H -0.29 0.36 0.21 -0.55 8.25 7.98 1wepA17 ILE 68 HA -0.06 0.13 0.42 -0.75 4.18 3.91 1wepA17 ILE 68 HB -0.05 -0.16 0.05 -0.04 1.89 1.70 1wepA17 ILE 68 HG12 -0.27 0.05 0.12 -0.04 1.49 1.35 1wepA17 ILE 68 HG13 -0.05 0.02 0.03 -0.04 1.21 1.16 1wepA17 ILE 68 HG23 -0.02 0.04 0.05 -0.04 0.93 0.95 1wepA17 ILE 68 HD13 -0.08 0.03 -0.05 -0.04 0.88 0.74 1wepA17 MET 69 H 0.00 0.26 0.22 -0.55 8.47 8.40 1wepA17 MET 69 HA 0.09 0.12 1.18 -0.75 4.52 5.15 1wepA17 MET 69 HB2 0.06 0.00 0.12 -0.04 2.15 2.29 1wepA17 MET 69 HB3 0.13 -0.03 0.17 -0.04 2.03 2.26 1wepA17 MET 69 HG2 0.06 0.10 -0.22 -0.04 2.63 2.53 1wepA17 MET 69 HG3 0.03 0.04 -0.18 -0.04 2.56 2.41 1wepA17 MET 69 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.01 1wepA17 LYS 70 H 0.17 0.60 0.26 -0.55 8.42 8.89 1wepA17 LYS 70 HA -0.08 0.08 0.41 -0.75 4.32 3.99 1wepA17 LYS 70 HB2 -0.76 -0.04 -0.02 -0.04 1.87 1.00 1wepA17 LYS 70 HB3 -0.38 0.03 0.09 -0.04 1.79 1.49 1wepA17 LYS 70 HG2 0.09 -0.12 -0.09 -0.04 1.46 1.30 1wepA17 LYS 70 HG3 0.45 0.11 -0.11 -0.04 1.46 1.86 1wepA17 LYS 70 HD2 0.41 0.01 0.02 -0.04 1.69 2.10 1wepA17 LYS 70 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1wepA17 LYS 70 HE2 0.21 -0.02 -0.18 -0.04 2.99 2.96 1wepA17 LYS 70 HE3 0.42 0.01 -0.54 -0.04 2.99 2.84 1wepA17 ASN 71 H 0.12 -0.01 -0.46 -0.55 8.53 7.63 1wepA17 ASN 71 HA 0.10 0.01 0.23 -0.75 4.76 4.35 1wepA17 ASN 71 HB2 -0.03 0.20 -0.35 -0.04 2.88 2.67 1wepA17 ASN 71 HB3 0.01 -0.03 0.23 -0.04 2.79 2.96 1wepA17 ASN 71 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 1wepA17 ASN 71 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1wepA17 TRP 72 H 0.42 -0.00 -0.07 -0.55 7.97 7.77 1wepA17 TRP 72 HA 0.06 0.04 0.31 -0.75 4.62 4.28 1wepA17 TRP 72 HB2 0.01 -0.00 0.10 -0.04 3.23 3.30 1wepA17 TRP 72 HB3 -0.01 -0.01 -0.01 -0.04 3.23 3.16 1wepA17 TRP 72 HD1 0.02 -0.12 0.12 -0.04 7.22 7.20 1wepA17 TRP 72 HE1 0.02 0.15 0.25 -0.04 10.20 10.58 1wepA17 TRP 72 HE3 -0.04 -0.03 -0.00 -0.04 7.59 7.48 1wepA17 TRP 72 HZ2 0.02 0.09 0.07 -0.04 7.44 7.57 1wepA17 TRP 72 HZ3 -0.02 -0.02 -0.00 -0.04 7.13 7.06 1wepA17 TRP 72 HH2 0.01 -0.03 0.01 -0.04 7.19 7.14 1wepA17 HIS 73 H 0.08 0.15 0.14 -0.55 8.41 8.23 1wepA17 HIS 73 HA 0.09 0.22 0.84 -0.75 4.63 5.02 1wepA17 HIS 73 HB2 0.03 -0.04 0.22 -0.04 3.26 3.43 1wepA17 HIS 73 HB3 0.03 0.11 0.06 -0.04 3.20 3.35 1wepA17 HIS 73 HD2 0.01 -0.03 0.09 -0.04 6.97 7.01 1wepA17 HIS 73 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 1wepA17 SER 74 H 0.13 0.17 -0.47 -0.55 8.46 7.74 1wepA17 SER 74 HA -0.01 0.18 0.89 -0.75 4.49 4.79 1wepA17 SER 74 HB2 -0.08 0.01 -0.07 -0.04 3.95 3.77 1wepA17 SER 74 HB3 0.12 -0.02 0.12 -0.04 3.93 4.12 1wepA17 GLY 75 H 0.04 0.20 -0.16 -0.55 8.43 7.96 1wepA17 GLY 75 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1wepA17 GLY 75 HA3 0.02 0.12 0.44 -0.51 4.01 4.08 1wepA17 PRO 76 HA 0.02 0.04 0.44 -0.51 4.44 4.43 1wepA17 PRO 76 HB2 0.01 0.02 -0.07 -0.04 2.28 2.20 1wepA17 PRO 76 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1wepA17 PRO 76 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1wepA17 PRO 76 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1wepA17 PRO 76 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 1wepA17 PRO 76 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 1wepA17 SER 77 H 0.02 0.14 0.11 -0.55 8.46 8.19 1wepA17 SER 77 HA 0.01 0.21 0.79 -0.75 4.49 4.75 1wepA17 SER 77 HB2 0.02 -0.02 0.20 -0.04 3.95 4.11 1wepA17 SER 77 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1wepA17 SER 78 H 0.00 0.34 -0.10 -0.55 8.46 8.16 1wepA17 SER 78 HA 0.00 0.15 0.90 -0.75 4.49 4.79 1wepA17 SER 78 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1wepA17 SER 78 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 1wepA17 GLY 79 H 0.00 0.19 -0.14 -0.55 8.43 7.94 1wepA17 GLY 79 HA2 0.00 0.05 0.14 -0.51 4.01 3.69 1wepA17 GLY 79 HA3 0.00 0.06 0.13 -0.51 4.01 3.69