============================================================================= 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 -9.158 9.620 2.261 -99.200 -91.000 TYR 21 0.840 -2.656 13.062 -1.677 -99.200 -91.000 HIS 25 0.900 6.465 9.818 1.444 -99.200 -91.000 PHE 26 1.000 1.671 4.041 -4.615 -99.200 -91.000 TRP 36 1.040 -7.785 7.710 -2.496 -99.200 -91.000 TRP6 36 1.020 -6.363 7.919 -4.367 -99.200 -91.000 PHE 37 1.000 -6.220 2.101 2.977 -99.200 -91.000 HIS 38 0.900 0.425 7.456 3.065 -99.200 -91.000 TYR 55 0.840 -4.920 -0.744 -2.207 -99.200 -91.000 HIS 56 0.900 -9.694 -6.278 -4.238 -99.200 -91.000 PHE 64 1.000 -15.244 -7.413 -1.395 -99.200 -91.000 TRP 72 1.040 -1.979 -2.198 -18.910 -99.200 -91.000 TRP6 72 1.020 -1.844 0.111 -19.371 -99.200 -91.000 HIS 73 0.900 -6.815 -7.698 -26.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wepA12 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1wepA12 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 1wepA12 SER 2 H 0.00 0.20 0.10 -0.55 8.46 8.22 1wepA12 SER 2 HA 0.00 0.13 0.83 -0.75 4.49 4.70 1wepA12 SER 2 HB2 0.00 0.04 -0.19 -0.04 3.95 3.77 1wepA12 SER 2 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 1wepA12 SER 3 H -0.00 0.10 0.11 -0.55 8.46 8.12 1wepA12 SER 3 HA -0.00 0.16 0.66 -0.75 4.49 4.56 1wepA12 SER 3 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.97 1wepA12 SER 3 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.93 1wepA12 GLY 4 H -0.00 -0.02 0.03 -0.55 8.43 7.89 1wepA12 GLY 4 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1wepA12 GLY 4 HA3 -0.00 0.27 0.90 -0.51 4.01 4.66 1wepA12 SER 5 H -0.00 0.14 0.18 -0.55 8.46 8.23 1wepA12 SER 5 HA -0.00 0.25 0.94 -0.75 4.49 4.92 1wepA12 SER 5 HB2 -0.00 0.00 0.03 -0.04 3.95 3.93 1wepA12 SER 5 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1wepA12 SER 6 H -0.00 0.22 0.13 -0.55 8.46 8.26 1wepA12 SER 6 HA -0.01 0.12 0.73 -0.75 4.49 4.58 1wepA12 SER 6 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.83 1wepA12 SER 6 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 1wepA12 GLY 7 H -0.01 0.33 0.19 -0.55 8.43 8.39 1wepA12 GLY 7 HA2 -0.01 0.09 0.43 -0.51 4.01 4.02 1wepA12 GLY 7 HA3 -0.01 0.04 0.39 -0.51 4.01 3.93 1wepA12 MET 8 H -0.01 0.17 0.18 -0.55 8.47 8.26 1wepA12 MET 8 HA -0.01 0.29 0.92 -0.75 4.52 4.97 1wepA12 MET 8 HB2 -0.01 0.00 -0.01 -0.04 2.15 2.10 1wepA12 MET 8 HB3 -0.01 0.01 0.04 -0.04 2.03 2.03 1wepA12 MET 8 HG2 -0.01 0.02 0.14 -0.04 2.63 2.73 1wepA12 MET 8 HG3 -0.01 0.05 0.10 -0.04 2.56 2.66 1wepA12 MET 8 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1wepA12 ALA 9 H -0.01 -0.00 0.01 -0.55 8.40 7.86 1wepA12 ALA 9 HA -0.01 0.22 0.64 -0.75 4.34 4.43 1wepA12 ALA 9 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1wepA12 LEU 10 H -0.01 0.02 -0.53 -0.55 8.37 7.31 1wepA12 LEU 10 HA -0.01 0.10 0.60 -0.75 4.35 4.29 1wepA12 LEU 10 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 1wepA12 LEU 10 HB3 -0.02 0.08 -0.05 -0.04 1.64 1.61 1wepA12 LEU 10 HG -0.01 -0.01 -0.16 -0.04 1.64 1.42 1wepA12 LEU 10 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1wepA12 LEU 10 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1wepA12 VAL 11 H -0.01 0.20 0.10 -0.55 8.24 7.98 1wepA12 VAL 11 HA -0.01 0.08 0.33 -0.75 4.13 3.77 1wepA12 VAL 11 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1wepA12 VAL 11 HG13 0.02 -0.02 0.06 -0.04 0.97 0.99 1wepA12 VAL 11 HG23 0.08 0.07 -0.11 -0.04 0.95 0.94 1wepA12 PRO 12 HA -0.14 0.04 0.42 -0.51 4.44 4.25 1wepA12 PRO 12 HB2 -0.34 0.13 0.02 -0.04 2.28 2.05 1wepA12 PRO 12 HB3 -0.13 0.01 0.13 -0.04 2.02 1.99 1wepA12 PRO 12 HG2 -0.22 0.02 0.04 -0.04 2.03 1.83 1wepA12 PRO 12 HG3 -0.07 0.03 0.08 -0.04 2.03 2.02 1wepA12 PRO 12 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 1wepA12 PRO 12 HD3 -0.04 0.19 0.19 -0.04 3.65 3.95 1wepA12 VAL 13 H -0.23 0.09 0.10 -0.55 8.24 7.65 1wepA12 VAL 13 HA -0.22 0.16 0.43 -0.75 4.13 3.75 1wepA12 VAL 13 HB -0.06 -0.12 -0.25 -0.04 2.12 1.65 1wepA12 VAL 13 HG13 -0.04 0.03 -0.59 -0.04 0.97 0.33 1wepA12 VAL 13 HG23 -0.09 0.01 -0.09 -0.04 0.95 0.74 1wepA12 TYR 14 H 0.02 0.27 0.28 -0.55 8.29 8.31 1wepA12 TYR 14 HA -0.15 0.19 0.97 -0.75 4.56 4.82 1wepA12 TYR 14 HB2 -0.21 0.05 0.16 -0.04 3.06 3.03 1wepA12 TYR 14 HB3 -0.18 -0.25 0.23 -0.04 2.98 2.74 1wepA12 TYR 14 HD2 0.01 0.04 0.17 -0.04 7.15 7.33 1wepA12 TYR 14 HE2 -0.02 0.02 0.06 -0.04 6.85 6.87 1wepA12 CYS 15 H -0.05 0.07 0.22 -0.55 8.50 8.19 1wepA12 CYS 15 HA -0.37 0.13 0.54 -0.75 4.58 4.13 1wepA12 CYS 15 HB2 -0.15 0.11 0.13 -0.04 2.97 3.02 1wepA12 CYS 15 HB3 0.08 -0.12 0.06 -0.04 2.97 2.95 1wepA12 LEU 16 H 0.32 0.07 0.21 -0.55 8.37 8.43 1wepA12 LEU 16 HA 0.17 0.26 0.62 -0.75 4.35 4.65 1wepA12 LEU 16 HB2 0.16 0.01 0.04 -0.04 1.64 1.81 1wepA12 LEU 16 HB3 0.15 0.08 0.13 -0.04 1.64 1.97 1wepA12 LEU 16 HG 0.47 -0.18 0.11 -0.04 1.64 2.01 1wepA12 LEU 16 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 1wepA12 LEU 16 HD23 0.23 0.03 -0.02 -0.04 0.89 1.08 1wepA12 CYS 17 H 0.16 -0.07 -0.14 -0.55 8.50 7.89 1wepA12 CYS 17 HA 0.08 0.23 0.53 -0.75 4.58 4.67 1wepA12 CYS 17 HB2 0.09 0.09 0.08 -0.04 2.97 3.19 1wepA12 CYS 17 HB3 0.12 0.02 0.05 -0.04 2.97 3.12 1wepA12 ARG 18 H 0.07 0.13 -0.87 -0.55 8.46 7.23 1wepA12 ARG 18 HA 0.01 0.09 0.14 -0.75 4.34 3.82 1wepA12 ARG 18 HB2 0.03 0.20 -0.29 -0.04 1.90 1.80 1wepA12 ARG 18 HB3 0.02 -0.02 0.20 -0.04 1.80 1.95 1wepA12 ARG 18 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1wepA12 ARG 18 HG3 0.01 0.00 -0.04 -0.04 1.67 1.61 1wepA12 ARG 18 HD2 0.05 0.03 -0.19 -0.04 3.22 3.07 1wepA12 ARG 18 HD3 0.04 -0.01 -0.26 -0.04 3.22 2.95 1wepA12 GLN 19 H 0.06 -0.04 -0.20 -0.55 8.47 7.74 1wepA12 GLN 19 HA 0.05 0.34 0.87 -0.75 4.36 4.86 1wepA12 GLN 19 HB2 0.20 -0.18 -0.11 -0.04 2.15 2.02 1wepA12 GLN 19 HB3 0.14 0.01 -0.11 -0.04 2.02 2.02 1wepA12 GLN 19 HG2 0.11 -0.02 -0.45 -0.04 2.40 2.00 1wepA12 GLN 19 HG3 0.13 -0.06 -0.13 -0.04 2.39 2.29 1wepA12 GLN 19 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1wepA12 GLN 19 HE22 0.05 -0.09 -0.04 -0.04 7.69 7.57 1wepA12 PRO 20 HA 0.07 0.30 0.38 -0.51 4.44 4.67 1wepA12 PRO 20 HB2 0.11 0.01 -0.04 -0.04 2.28 2.32 1wepA12 PRO 20 HB3 0.03 0.28 -0.08 -0.04 2.02 2.20 1wepA12 PRO 20 HG2 0.07 -0.05 0.16 -0.04 2.03 2.17 1wepA12 PRO 20 HG3 0.04 0.09 0.07 -0.04 2.03 2.19 1wepA12 PRO 20 HD2 0.06 0.05 0.17 -0.04 3.68 3.93 1wepA12 PRO 20 HD3 0.03 0.24 0.13 -0.04 3.65 4.01 1wepA12 TYR 21 H 0.12 0.22 0.02 -0.55 8.29 8.11 1wepA12 TYR 21 HA -0.04 -0.01 0.30 -0.75 4.56 4.05 1wepA12 TYR 21 HB2 -0.23 0.24 0.10 -0.04 3.06 3.13 1wepA12 TYR 21 HB3 -0.09 -0.02 -0.23 -0.04 2.98 2.60 1wepA12 TYR 21 HD2 -0.22 -0.01 -0.13 -0.04 7.15 6.75 1wepA12 TYR 21 HE2 -0.17 -0.01 -0.11 -0.04 6.85 6.52 1wepA12 ASN 22 H -0.52 0.21 0.02 -0.55 8.53 7.70 1wepA12 ASN 22 HA -0.27 0.22 1.00 -0.75 4.76 4.95 1wepA12 ASN 22 HB2 0.13 0.03 0.11 -0.04 2.88 3.11 1wepA12 ASN 22 HB3 -0.13 -0.11 0.06 -0.04 2.79 2.57 1wepA12 ASN 22 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1wepA12 ASN 22 HD22 -0.05 0.06 -0.06 -0.04 7.74 7.66 1wepA12 VAL 23 H -0.30 0.25 0.10 -0.55 8.24 7.74 1wepA12 VAL 23 HA -0.20 0.19 0.54 -0.75 4.13 3.91 1wepA12 VAL 23 HB 0.16 0.01 0.05 -0.04 2.12 2.30 1wepA12 VAL 23 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1wepA12 VAL 23 HG23 0.07 0.02 0.10 -0.04 0.95 1.10 1wepA12 ASN 24 H -0.23 -0.13 -0.53 -0.55 8.53 7.10 1wepA12 ASN 24 HA -0.11 0.24 0.86 -0.75 4.76 5.00 1wepA12 ASN 24 HB2 -0.44 -0.04 -0.02 -0.04 2.88 2.34 1wepA12 ASN 24 HB3 -0.25 0.04 0.07 -0.04 2.79 2.61 1wepA12 ASN 24 HD21 -0.09 0.11 -0.11 -0.04 7.03 6.91 1wepA12 ASN 24 HD22 -0.07 0.02 -0.10 -0.04 7.74 7.54 1wepA12 HIS 25 H -0.12 0.00 -0.11 -0.55 8.41 7.64 1wepA12 HIS 25 HA 0.04 0.22 0.91 -0.75 4.63 5.05 1wepA12 HIS 25 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.20 1wepA12 HIS 25 HB3 0.06 -0.09 0.20 -0.04 3.20 3.32 1wepA12 HIS 25 HD2 -0.00 0.08 0.03 -0.04 6.97 7.04 1wepA12 HIS 25 HE1 -0.07 0.03 -0.03 -0.04 7.75 7.64 1wepA12 PHE 26 H 0.35 0.04 0.20 -0.55 8.34 8.39 1wepA12 PHE 26 HA 0.12 0.23 0.68 -0.75 4.62 4.90 1wepA12 PHE 26 HB2 0.08 0.06 0.12 -0.04 3.15 3.37 1wepA12 PHE 26 HB3 0.07 -0.06 0.20 -0.04 3.06 3.23 1wepA12 PHE 26 HD2 0.08 -0.15 -0.08 -0.04 7.28 7.08 1wepA12 PHE 26 HE2 0.00 -0.02 -0.17 -0.04 7.38 7.15 1wepA12 PHE 26 HZ -0.08 0.02 -0.29 -0.04 7.32 6.92 1wepA12 MET 27 H -0.61 0.30 0.25 -0.55 8.47 7.87 1wepA12 MET 27 HA -0.26 0.09 0.86 -0.75 4.52 4.46 1wepA12 MET 27 HB2 0.12 0.04 -0.03 -0.04 2.15 2.24 1wepA12 MET 27 HB3 0.33 0.07 0.06 -0.04 2.03 2.44 1wepA12 MET 27 HG2 -0.06 0.06 -0.03 -0.04 2.63 2.56 1wepA12 MET 27 HG3 0.18 0.04 -0.29 -0.04 2.56 2.45 1wepA12 MET 27 HE3 -0.24 -0.05 -0.32 -0.04 2.10 1.45 1wepA12 ILE 28 H -0.12 0.34 0.27 -0.55 8.25 8.20 1wepA12 ILE 28 HA -0.34 0.28 0.90 -0.75 4.18 4.27 1wepA12 ILE 28 HB -0.50 -0.01 -0.01 -0.04 1.89 1.33 1wepA12 ILE 28 HG12 -0.36 0.03 -0.19 -0.04 1.49 0.93 1wepA12 ILE 28 HG13 -0.25 -0.11 -0.23 -0.04 1.21 0.57 1wepA12 ILE 28 HG23 -0.06 0.03 -0.03 -0.04 0.93 0.83 1wepA12 ILE 28 HD13 -0.51 0.03 -0.21 -0.04 0.88 0.15 1wepA12 GLU 29 H -0.45 0.23 0.09 -0.55 8.60 7.93 1wepA12 GLU 29 HA -0.85 0.15 0.67 -0.75 4.29 3.50 1wepA12 GLU 29 HB2 -3.21 0.04 -0.24 -0.04 2.09 -1.35 1wepA12 GLU 29 HB3 -0.83 0.02 0.00 -0.04 1.99 1.14 1wepA12 GLU 29 HG2 -0.44 0.05 -0.37 -0.04 2.34 1.54 1wepA12 GLU 29 HG3 -1.10 0.03 -0.23 -0.04 2.34 1.00 1wepA12 CYS 30 H 0.02 0.60 0.08 -0.55 8.50 8.66 1wepA12 CYS 30 HA -0.13 0.34 0.54 -0.75 4.58 4.57 1wepA12 CYS 30 HB2 -0.11 0.09 0.16 -0.04 2.97 3.07 1wepA12 CYS 30 HB3 0.02 -0.24 0.31 -0.04 2.97 3.02 1wepA12 GLY 31 H -0.06 0.59 0.31 -0.55 8.43 8.72 1wepA12 GLY 31 HA2 -0.08 0.16 0.55 -0.51 4.01 4.12 1wepA12 GLY 31 HA3 -0.05 0.07 0.40 -0.51 4.01 3.92 1wepA12 LEU 32 H -0.19 -0.19 -0.73 -0.55 8.37 6.72 1wepA12 LEU 32 HA -0.31 0.31 0.93 -0.75 4.35 4.53 1wepA12 LEU 32 HB2 -0.47 -0.18 0.08 -0.04 1.64 1.03 1wepA12 LEU 32 HB3 -0.83 0.09 0.00 -0.04 1.64 0.87 1wepA12 LEU 32 HG -0.61 -0.09 -0.26 -0.04 1.64 0.63 1wepA12 LEU 32 HD13 -1.56 -0.00 -0.07 -0.04 0.93 -0.74 1wepA12 LEU 32 HD23 -0.84 0.08 -0.06 -0.04 0.89 0.02 1wepA12 CYS 33 H -0.14 -0.14 0.11 -0.55 8.50 7.78 1wepA12 CYS 33 HA -0.03 0.31 0.88 -0.75 4.58 4.98 1wepA12 CYS 33 HB2 0.03 0.10 0.09 -0.04 2.97 3.16 1wepA12 CYS 33 HB3 -0.03 0.03 -0.03 -0.04 2.97 2.90 1wepA12 GLN 34 H -0.06 -0.00 0.04 -0.55 8.47 7.91 1wepA12 GLN 34 HA -0.05 0.18 0.33 -0.75 4.36 4.07 1wepA12 GLN 34 HB2 0.04 0.23 -0.23 -0.04 2.15 2.16 1wepA12 GLN 34 HB3 0.07 -0.03 0.23 -0.04 2.02 2.26 1wepA12 GLN 34 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 1wepA12 GLN 34 HG3 -0.02 -0.03 -0.17 -0.04 2.39 2.12 1wepA12 GLN 34 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.87 1wepA12 GLN 34 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 1wepA12 ASP 35 H 0.08 -0.08 0.02 -0.55 8.40 7.87 1wepA12 ASP 35 HA 0.25 0.28 0.98 -0.75 4.63 5.38 1wepA12 ASP 35 HB2 0.42 -0.21 0.06 -0.04 2.71 2.93 1wepA12 ASP 35 HB3 0.06 0.18 -0.01 -0.04 2.70 2.89 1wepA12 TRP 36 H 0.18 0.23 0.17 -0.55 7.97 8.00 1wepA12 TRP 36 HA 0.04 0.21 0.78 -0.75 4.62 4.90 1wepA12 TRP 36 HB2 -0.62 0.02 0.14 -0.04 3.23 2.72 1wepA12 TRP 36 HB3 -0.25 -0.03 0.13 -0.04 3.23 3.03 1wepA12 TRP 36 HD1 -0.52 0.06 -0.00 -0.04 7.22 6.72 1wepA12 TRP 36 HE1 -0.19 0.04 -0.07 -0.04 10.20 9.93 1wepA12 TRP 36 HE3 -0.16 -0.10 -0.15 -0.04 7.59 7.14 1wepA12 TRP 36 HZ2 -0.12 0.02 -0.08 -0.04 7.44 7.21 1wepA12 TRP 36 HZ3 -0.14 0.10 -0.24 -0.04 7.13 6.81 1wepA12 TRP 36 HH2 -0.10 0.01 -0.09 -0.04 7.19 6.97 1wepA12 PHE 37 H 0.22 0.34 0.26 -0.55 8.34 8.60 1wepA12 PHE 37 HA 0.01 0.07 0.62 -0.75 4.62 4.57 1wepA12 PHE 37 HB2 0.07 -0.02 -0.15 -0.04 3.15 3.02 1wepA12 PHE 37 HB3 0.11 -0.09 0.09 -0.04 3.06 3.13 1wepA12 PHE 37 HD2 0.21 -0.14 -0.20 -0.04 7.28 7.10 1wepA12 PHE 37 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.33 1wepA12 PHE 37 HZ 0.09 0.00 -0.05 -0.04 7.32 7.32 1wepA12 HIS 38 H 0.26 0.11 0.21 -0.55 8.41 8.44 1wepA12 HIS 38 HA 0.18 0.40 1.02 -0.75 4.63 5.47 1wepA12 HIS 38 HB2 0.14 -0.04 0.21 -0.04 3.26 3.53 1wepA12 HIS 38 HB3 0.11 -0.04 0.15 -0.04 3.20 3.37 1wepA12 HIS 38 HD2 0.09 0.27 0.02 -0.04 6.97 7.31 1wepA12 HIS 38 HE1 0.05 0.04 -0.12 -0.04 7.75 7.68 1wepA12 GLY 39 H 0.60 0.44 0.19 -0.55 8.43 9.12 1wepA12 GLY 39 HA2 0.23 -0.03 0.45 -0.51 4.01 4.15 1wepA12 GLY 39 HA3 0.06 0.34 0.44 -0.51 4.01 4.35 1wepA12 SER 40 H 0.13 0.06 -0.21 -0.55 8.46 7.90 1wepA12 SER 40 HA 0.01 0.20 0.59 -0.75 4.49 4.54 1wepA12 SER 40 HB2 -0.03 0.10 0.08 -0.04 3.95 4.06 1wepA12 SER 40 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 1wepA12 CYS 41 H 0.18 0.01 -0.29 -0.55 8.50 7.85 1wepA12 CYS 41 HA 0.10 0.22 0.64 -0.75 4.58 4.79 1wepA12 CYS 41 HB2 0.29 -0.13 0.24 -0.04 2.97 3.32 1wepA12 CYS 41 HB3 0.22 0.01 0.11 -0.04 2.97 3.26 1wepA12 VAL 42 H 0.14 0.27 -0.04 -0.55 8.24 8.06 1wepA12 VAL 42 HA 0.07 0.23 0.86 -0.75 4.13 4.53 1wepA12 VAL 42 HB 0.14 0.05 -0.02 -0.04 2.12 2.24 1wepA12 VAL 42 HG13 0.10 -0.05 -0.12 -0.04 0.97 0.85 1wepA12 VAL 42 HG23 0.03 0.03 -0.23 -0.04 0.95 0.74 1wepA12 GLY 43 H 0.07 0.07 -0.07 -0.55 8.43 7.95 1wepA12 GLY 43 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1wepA12 GLY 43 HA3 0.02 0.17 0.78 -0.51 4.01 4.47 1wepA12 ILE 44 H 0.01 0.28 0.37 -0.55 8.25 8.36 1wepA12 ILE 44 HA -0.05 0.24 0.93 -0.75 4.18 4.54 1wepA12 ILE 44 HB 0.08 -0.13 -0.05 -0.04 1.89 1.74 1wepA12 ILE 44 HG12 0.05 0.11 -0.12 -0.04 1.49 1.48 1wepA12 ILE 44 HG13 0.05 0.01 -0.55 -0.04 1.21 0.68 1wepA12 ILE 44 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.70 1wepA12 ILE 44 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 1wepA12 GLU 45 H -0.17 0.22 0.14 -0.55 8.60 8.24 1wepA12 GLU 45 HA -0.52 0.21 0.93 -0.75 4.29 4.15 1wepA12 GLU 45 HB2 -0.13 0.04 0.07 -0.04 2.09 2.02 1wepA12 GLU 45 HB3 -0.17 -0.08 0.07 -0.04 1.99 1.76 1wepA12 GLU 45 HG2 -0.15 0.02 -0.03 -0.04 2.34 2.15 1wepA12 GLU 45 HG3 -0.13 0.03 -0.28 -0.04 2.34 1.92 1wepA12 GLU 46 H -0.44 0.22 0.18 -0.55 8.60 8.01 1wepA12 GLU 46 HA 0.07 0.12 0.43 -0.75 4.29 4.16 1wepA12 GLU 46 HB2 0.12 0.02 0.15 -0.04 2.09 2.35 1wepA12 GLU 46 HB3 -0.02 -0.02 0.18 -0.04 1.99 2.09 1wepA12 GLU 46 HG2 0.23 0.01 0.02 -0.04 2.34 2.56 1wepA12 GLU 46 HG3 0.17 0.07 0.01 -0.04 2.34 2.55 1wepA12 GLU 47 H -0.07 0.11 -0.02 -0.55 8.60 8.06 1wepA12 GLU 47 HA -0.00 0.12 0.34 -0.75 4.29 4.00 1wepA12 GLU 47 HB2 -0.03 0.10 -0.01 -0.04 2.09 2.10 1wepA12 GLU 47 HB3 -0.03 0.04 0.09 -0.04 1.99 2.05 1wepA12 GLU 47 HG2 -0.07 -0.19 -0.07 -0.04 2.34 1.98 1wepA12 GLU 47 HG3 -0.05 0.10 -0.05 -0.04 2.34 2.31 1wepA12 ASN 48 H -0.07 -0.04 -0.76 -0.55 8.53 7.12 1wepA12 ASN 48 HA -0.00 0.18 0.56 -0.75 4.76 4.75 1wepA12 ASN 48 HB2 -0.06 -0.03 0.12 -0.04 2.88 2.87 1wepA12 ASN 48 HB3 -0.00 0.06 0.01 -0.04 2.79 2.81 1wepA12 ASN 48 HD21 -0.05 -0.07 0.04 -0.04 7.03 6.90 1wepA12 ASN 48 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.70 1wepA12 ALA 49 H 0.03 0.44 0.03 -0.55 8.40 8.35 1wepA12 ALA 49 HA 0.13 0.01 0.41 -0.75 4.34 4.13 1wepA12 ALA 49 HB3 0.33 0.01 0.10 -0.04 1.41 1.81 1wepA12 VAL 50 H 0.12 0.40 -0.17 -0.55 8.24 8.03 1wepA12 VAL 50 HA 0.18 0.03 0.27 -0.75 4.13 3.87 1wepA12 VAL 50 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 1wepA12 VAL 50 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.77 1wepA12 VAL 50 HG23 0.13 -0.01 0.01 -0.04 0.95 1.04 1wepA12 ASP 51 H 0.11 0.25 -1.01 -0.55 8.40 7.21 1wepA12 ASP 51 HA 0.37 0.09 0.77 -0.75 4.63 5.11 1wepA12 ASP 51 HB2 0.06 0.17 0.11 -0.04 2.71 3.01 1wepA12 ASP 51 HB3 0.10 -0.07 0.07 -0.04 2.70 2.76 1wepA12 ILE 52 H 0.11 0.35 0.08 -0.55 8.25 8.24 1wepA12 ILE 52 HA 0.06 0.08 0.61 -0.75 4.18 4.18 1wepA12 ILE 52 HB 0.09 0.02 0.24 -0.04 1.89 2.21 1wepA12 ILE 52 HG12 0.06 0.05 -0.06 -0.04 1.49 1.50 1wepA12 ILE 52 HG13 0.07 0.25 -0.11 -0.04 1.21 1.38 1wepA12 ILE 52 HG23 0.09 -0.03 -0.30 -0.04 0.93 0.65 1wepA12 ILE 52 HD13 0.09 -0.05 -0.11 -0.04 0.88 0.76 1wepA12 ASP 53 H 0.04 0.13 0.27 -0.55 8.40 8.29 1wepA12 ASP 53 HA -0.00 0.09 0.31 -0.75 4.63 4.28 1wepA12 ASP 53 HB2 -0.00 -0.03 -0.29 -0.04 2.71 2.35 1wepA12 ASP 53 HB3 -0.03 -0.01 -0.27 -0.04 2.70 2.35 1wepA12 ILE 54 H -0.03 0.34 -0.28 -0.55 8.25 7.73 1wepA12 ILE 54 HA -0.02 0.18 0.79 -0.75 4.18 4.38 1wepA12 ILE 54 HB -0.13 -0.13 0.13 -0.04 1.89 1.72 1wepA12 ILE 54 HG12 -0.03 0.19 -0.13 -0.04 1.49 1.48 1wepA12 ILE 54 HG13 -0.04 -0.14 -0.53 -0.04 1.21 0.45 1wepA12 ILE 54 HG23 0.03 0.01 -0.04 -0.04 0.93 0.90 1wepA12 ILE 54 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 1wepA12 TYR 55 H 0.08 0.27 0.08 -0.55 8.29 8.17 1wepA12 TYR 55 HA -0.05 0.10 0.51 -0.75 4.56 4.38 1wepA12 TYR 55 HB2 -0.02 0.05 -0.01 -0.04 3.06 3.05 1wepA12 TYR 55 HB3 -0.09 0.16 0.03 -0.04 2.98 3.03 1wepA12 TYR 55 HD2 -0.05 -0.00 -0.49 -0.04 7.15 6.57 1wepA12 TYR 55 HE2 0.05 0.12 -0.23 -0.04 6.85 6.75 1wepA12 HIS 56 H -0.16 0.22 0.12 -0.55 8.41 8.05 1wepA12 HIS 56 HA -0.51 0.01 0.96 -0.75 4.63 4.34 1wepA12 HIS 56 HB2 -0.16 -0.02 -0.01 -0.04 3.26 3.04 1wepA12 HIS 56 HB3 -0.20 0.05 -0.04 -0.04 3.20 2.96 1wepA12 HIS 56 HD2 -0.24 0.02 -0.50 -0.04 6.97 6.21 1wepA12 HIS 56 HE1 0.00 0.04 -0.15 -0.04 7.75 7.60 1wepA12 CYS 57 H -0.65 0.06 0.11 -0.55 8.50 7.46 1wepA12 CYS 57 HA -0.54 0.15 0.32 -0.75 4.58 3.75 1wepA12 CYS 57 HB2 -0.79 0.15 0.10 -0.04 2.97 2.38 1wepA12 CYS 57 HB3 -0.41 0.04 0.13 -0.04 2.97 2.68 1wepA12 PRO 58 HA -0.06 0.16 0.42 -0.51 4.44 4.45 1wepA12 PRO 58 HB2 -0.03 0.07 0.13 -0.04 2.28 2.41 1wepA12 PRO 58 HB3 -0.03 0.11 0.17 -0.04 2.02 2.23 1wepA12 PRO 58 HG2 -0.12 0.04 -0.00 -0.04 2.03 1.90 1wepA12 PRO 58 HG3 -0.07 0.11 0.10 -0.04 2.03 2.12 1wepA12 PRO 58 HD2 -0.59 0.05 0.18 -0.04 3.68 3.27 1wepA12 PRO 58 HD3 -0.15 0.16 0.17 -0.04 3.65 3.79 1wepA12 ASP 59 H -0.16 -0.13 -0.96 -0.55 8.40 6.61 1wepA12 ASP 59 HA -0.02 0.29 0.85 -0.75 4.63 5.00 1wepA12 ASP 59 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 1wepA12 ASP 59 HB3 -0.04 -0.09 -0.01 -0.04 2.70 2.52 1wepA12 CYS 60 H -0.13 0.10 -0.04 -0.55 8.50 7.88 1wepA12 CYS 60 HA 0.05 0.25 0.75 -0.75 4.58 4.87 1wepA12 CYS 60 HB2 -0.32 -0.00 0.08 -0.04 2.97 2.69 1wepA12 CYS 60 HB3 -0.33 0.06 0.04 -0.04 2.97 2.70 1wepA12 GLU 61 H -0.08 0.41 0.03 -0.55 8.60 8.42 1wepA12 GLU 61 HA 0.07 0.13 0.49 -0.75 4.29 4.22 1wepA12 GLU 61 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1wepA12 GLU 61 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.87 1wepA12 GLU 61 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.01 1wepA12 GLU 61 HG3 0.05 0.03 -0.34 -0.04 2.34 2.03 1wepA12 ALA 62 H 0.01 0.02 -1.00 -0.55 8.40 6.89 1wepA12 ALA 62 HA 0.01 0.11 0.36 -0.75 4.34 4.06 1wepA12 ALA 62 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1wepA12 VAL 63 H 0.06 0.36 -0.48 -0.55 8.24 7.63 1wepA12 VAL 63 HA -0.04 0.18 0.82 -0.75 4.13 4.34 1wepA12 VAL 63 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 1wepA12 VAL 63 HG13 -0.20 -0.01 -0.04 -0.04 0.97 0.69 1wepA12 VAL 63 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.68 1wepA12 PHE 64 H 0.24 0.56 0.23 -0.55 8.34 8.81 1wepA12 PHE 64 HA -0.03 0.09 0.54 -0.75 4.62 4.46 1wepA12 PHE 64 HB2 -0.22 -0.06 -0.02 -0.04 3.15 2.81 1wepA12 PHE 64 HB3 -0.09 0.03 -0.08 -0.04 3.06 2.88 1wepA12 PHE 64 HD2 -0.09 0.04 0.04 -0.04 7.28 7.23 1wepA12 PHE 64 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 1wepA12 PHE 64 HZ -0.06 0.02 -0.01 -0.04 7.32 7.24 1wepA12 GLY 65 H 0.15 -0.03 0.08 -0.55 8.43 8.08 1wepA12 GLY 65 HA2 0.07 0.11 0.24 -0.51 4.01 3.93 1wepA12 GLY 65 HA3 0.10 0.22 0.91 -0.51 4.01 4.73 1wepA12 PRO 66 HA 0.04 0.04 0.44 -0.51 4.44 4.45 1wepA12 PRO 66 HB2 -0.01 0.12 0.05 -0.04 2.28 2.40 1wepA12 PRO 66 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1wepA12 PRO 66 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 1wepA12 PRO 66 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1wepA12 PRO 66 HD2 0.06 0.18 0.20 -0.04 3.68 4.09 1wepA12 PRO 66 HD3 0.04 0.12 0.17 -0.04 3.65 3.93 1wepA12 SER 67 H -0.05 0.07 0.17 -0.55 8.46 8.12 1wepA12 SER 67 HA -0.78 0.12 0.68 -0.75 4.49 3.76 1wepA12 SER 67 HB2 -0.10 0.24 0.19 -0.04 3.95 4.24 1wepA12 SER 67 HB3 -0.06 -0.22 0.22 -0.04 3.93 3.82 1wepA12 ILE 68 H -0.40 0.31 0.24 -0.55 8.25 7.85 1wepA12 ILE 68 HA -0.09 0.14 0.53 -0.75 4.18 4.00 1wepA12 ILE 68 HB -0.09 -0.14 0.03 -0.04 1.89 1.65 1wepA12 ILE 68 HG12 -0.29 0.01 0.08 -0.04 1.49 1.25 1wepA12 ILE 68 HG13 -0.06 0.01 -0.00 -0.04 1.21 1.12 1wepA12 ILE 68 HG23 -0.04 0.03 0.00 -0.04 0.93 0.88 1wepA12 ILE 68 HD13 -0.06 0.03 -0.11 -0.04 0.88 0.70 1wepA12 MET 69 H -0.02 0.24 0.21 -0.55 8.47 8.36 1wepA12 MET 69 HA 0.04 -0.03 1.12 -0.75 4.52 4.89 1wepA12 MET 69 HB2 0.03 -0.00 0.12 -0.04 2.15 2.25 1wepA12 MET 69 HB3 0.06 0.10 0.09 -0.04 2.03 2.24 1wepA12 MET 69 HG2 0.02 0.05 -0.26 -0.04 2.63 2.40 1wepA12 MET 69 HG3 0.00 0.05 -0.16 -0.04 2.56 2.41 1wepA12 MET 69 HE3 0.04 -0.01 -0.09 -0.04 2.10 1.99 1wepA12 LYS 70 H 0.12 0.74 0.40 -0.55 8.42 9.12 1wepA12 LYS 70 HA -0.03 0.00 0.44 -0.75 4.32 3.98 1wepA12 LYS 70 HB2 0.50 0.10 0.15 -0.04 1.87 2.57 1wepA12 LYS 70 HB3 -0.35 -0.22 0.18 -0.04 1.79 1.35 1wepA12 LYS 70 HG2 -0.06 -0.10 0.03 -0.04 1.46 1.29 1wepA12 LYS 70 HG3 0.16 0.15 -0.22 -0.04 1.46 1.52 1wepA12 LYS 70 HD2 -0.48 -0.00 0.05 -0.04 1.69 1.22 1wepA12 LYS 70 HD3 -0.48 -0.07 0.04 -0.04 1.68 1.12 1wepA12 LYS 70 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.82 1wepA12 LYS 70 HE3 0.28 0.35 -0.12 -0.04 2.99 3.45 1wepA12 ASN 71 H -0.07 -0.03 0.25 -0.55 8.53 8.13 1wepA12 ASN 71 HA 0.15 0.29 0.90 -0.75 4.76 5.35 1wepA12 ASN 71 HB2 0.05 -0.10 0.02 -0.04 2.88 2.81 1wepA12 ASN 71 HB3 0.07 0.04 0.11 -0.04 2.79 2.96 1wepA12 ASN 71 HD21 -0.04 -0.06 0.06 -0.04 7.03 6.95 1wepA12 ASN 71 HD22 -0.03 0.06 0.01 -0.04 7.74 7.73 1wepA12 TRP 72 H -0.15 -0.09 0.16 -0.55 7.97 7.34 1wepA12 TRP 72 HA 0.03 0.04 0.31 -0.75 4.62 4.24 1wepA12 TRP 72 HB2 0.02 0.09 -0.17 -0.04 3.23 3.13 1wepA12 TRP 72 HB3 0.01 0.03 0.11 -0.04 3.23 3.35 1wepA12 TRP 72 HD1 0.01 -0.01 -0.32 -0.04 7.22 6.86 1wepA12 TRP 72 HE1 0.01 0.11 0.07 -0.04 10.20 10.35 1wepA12 TRP 72 HE3 0.01 0.01 0.01 -0.04 7.59 7.57 1wepA12 TRP 72 HZ2 0.02 0.26 0.08 -0.04 7.44 7.76 1wepA12 TRP 72 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 1wepA12 TRP 72 HH2 0.02 -0.02 0.01 -0.04 7.19 7.16 1wepA12 HIS 73 H 0.16 -0.07 -0.41 -0.55 8.41 7.55 1wepA12 HIS 73 HA 0.07 0.02 0.32 -0.75 4.63 4.28 1wepA12 HIS 73 HB2 0.02 -0.02 0.05 -0.04 3.26 3.28 1wepA12 HIS 73 HB3 0.02 -0.02 0.10 -0.04 3.20 3.25 1wepA12 HIS 73 HD2 0.03 -0.03 -0.09 -0.04 6.97 6.84 1wepA12 HIS 73 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 1wepA12 SER 74 H 0.06 0.01 0.30 -0.55 8.46 8.29 1wepA12 SER 74 HA -0.11 0.17 0.99 -0.75 4.49 4.78 1wepA12 SER 74 HB2 0.05 0.03 0.20 -0.04 3.95 4.19 1wepA12 SER 74 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.85 1wepA12 GLY 75 H 0.02 0.10 0.21 -0.55 8.43 8.21 1wepA12 GLY 75 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1wepA12 GLY 75 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1wepA12 PRO 76 HA 0.05 0.04 0.47 -0.51 4.44 4.49 1wepA12 PRO 76 HB2 0.03 0.04 -0.06 -0.04 2.28 2.24 1wepA12 PRO 76 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1wepA12 PRO 76 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1wepA12 PRO 76 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 1wepA12 PRO 76 HD2 0.02 0.13 0.23 -0.04 3.68 4.02 1wepA12 PRO 76 HD3 0.06 0.12 0.15 -0.04 3.65 3.95 1wepA12 SER 77 H 0.03 0.17 0.17 -0.55 8.46 8.28 1wepA12 SER 77 HA 0.01 0.09 0.75 -0.75 4.49 4.59 1wepA12 SER 77 HB2 0.01 0.06 0.06 -0.04 3.95 4.05 1wepA12 SER 77 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 1wepA12 SER 78 H 0.01 0.21 0.12 -0.55 8.46 8.25 1wepA12 SER 78 HA 0.01 0.07 0.32 -0.75 4.49 4.13 1wepA12 SER 78 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 1wepA12 SER 78 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 1wepA12 GLY 79 H 0.00 0.05 -0.17 -0.55 8.43 7.76 1wepA12 GLY 79 HA2 0.00 0.14 0.10 -0.51 4.01 3.74 1wepA12 GLY 79 HA3 0.00 0.13 0.26 -0.51 4.01 3.89