============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 11 1.000 -0.226 22.061 -3.384 -99.200 -91.000 HIS 39 0.900 -6.993 2.197 -1.102 -99.200 -91.000 TRP 41 1.040 0.856 5.038 0.119 -99.200 -91.000 TRP6 41 1.020 1.614 5.507 -2.066 -99.200 -91.000 HIS 43 0.900 10.254 2.840 3.006 -99.200 -91.000 PHE 64 1.000 3.052 -5.319 -1.650 -99.200 -91.000 TYR 65 0.840 -4.393 -8.250 -1.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA19 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 1wewA19 GLY 1 HA3 -0.00 -0.06 0.18 -0.51 4.01 3.62 1wewA19 SER 2 H -0.00 0.18 0.09 -0.55 8.46 8.18 1wewA19 SER 2 HA -0.00 0.11 0.65 -0.75 4.49 4.50 1wewA19 SER 2 HB2 0.00 0.05 -0.29 -0.04 3.95 3.67 1wewA19 SER 2 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.82 1wewA19 SER 3 H -0.00 0.25 0.18 -0.55 8.46 8.34 1wewA19 SER 3 HA -0.00 0.16 0.88 -0.75 4.49 4.77 1wewA19 SER 3 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.77 1wewA19 SER 3 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.89 1wewA19 GLY 4 H -0.00 0.22 0.19 -0.55 8.43 8.30 1wewA19 GLY 4 HA2 -0.00 0.15 0.65 -0.51 4.01 4.29 1wewA19 GLY 4 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1wewA19 SER 5 H -0.00 0.25 0.21 -0.55 8.46 8.37 1wewA19 SER 5 HA -0.00 0.14 0.63 -0.75 4.49 4.51 1wewA19 SER 5 HB2 -0.01 -0.03 -0.09 -0.04 3.95 3.79 1wewA19 SER 5 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1wewA19 SER 6 H -0.01 0.26 0.20 -0.55 8.46 8.37 1wewA19 SER 6 HA -0.01 0.16 0.84 -0.75 4.49 4.74 1wewA19 SER 6 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1wewA19 SER 6 HB3 -0.00 0.08 -0.09 -0.04 3.93 3.87 1wewA19 GLY 7 H -0.01 0.16 0.08 -0.55 8.43 8.11 1wewA19 GLY 7 HA2 -0.01 0.20 0.63 -0.51 4.01 4.32 1wewA19 GLY 7 HA3 -0.01 0.04 0.32 -0.51 4.01 3.84 1wewA19 GLU 8 H -0.01 0.08 0.02 -0.55 8.60 8.15 1wewA19 GLU 8 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1wewA19 GLU 8 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 1wewA19 GLU 8 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1wewA19 GLU 8 HG2 0.01 0.02 -0.39 -0.04 2.34 1.94 1wewA19 GLU 8 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 1wewA19 ASP 9 H 0.00 0.16 0.29 -0.55 8.40 8.31 1wewA19 ASP 9 HA 0.02 0.20 0.76 -0.75 4.63 4.85 1wewA19 ASP 9 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 1wewA19 ASP 9 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.74 1wewA19 PRO 10 HA 0.06 0.12 0.40 -0.51 4.44 4.51 1wewA19 PRO 10 HB2 0.13 0.03 0.11 -0.04 2.28 2.51 1wewA19 PRO 10 HB3 0.07 0.04 0.12 -0.04 2.02 2.21 1wewA19 PRO 10 HG2 0.28 0.03 -0.00 -0.04 2.03 2.29 1wewA19 PRO 10 HG3 0.09 0.04 0.07 -0.04 2.03 2.20 1wewA19 PRO 10 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 1wewA19 PRO 10 HD3 0.04 0.22 0.22 -0.04 3.65 4.10 1wewA19 PHE 11 H 0.24 -0.01 -0.94 -0.55 8.34 7.08 1wewA19 PHE 11 HA -0.02 0.20 0.75 -0.75 4.62 4.80 1wewA19 PHE 11 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.08 1wewA19 PHE 11 HB3 -0.02 0.01 0.20 -0.04 3.06 3.20 1wewA19 PHE 11 HD2 -0.01 -0.06 -0.18 -0.04 7.28 6.98 1wewA19 PHE 11 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.29 1wewA19 PHE 11 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1wewA19 GLN 12 H 0.02 0.25 -0.47 -0.55 8.47 7.73 1wewA19 GLN 12 HA -0.02 0.17 0.94 -0.75 4.36 4.70 1wewA19 GLN 12 HB2 -0.07 -0.00 0.06 -0.04 2.15 2.10 1wewA19 GLN 12 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.87 1wewA19 GLN 12 HG2 0.00 0.02 0.10 -0.04 2.40 2.48 1wewA19 GLN 12 HG3 -0.03 0.10 -0.05 -0.04 2.39 2.37 1wewA19 GLN 12 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1wewA19 GLN 12 HE22 -0.01 -0.08 -0.02 -0.04 7.69 7.54 1wewA19 PRO 13 HA -0.04 0.10 0.37 -0.51 4.44 4.36 1wewA19 PRO 13 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1wewA19 PRO 13 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1wewA19 PRO 13 HG2 -0.25 -0.01 -0.08 -0.04 2.03 1.65 1wewA19 PRO 13 HG3 -0.12 0.05 0.01 -0.04 2.03 1.93 1wewA19 PRO 13 HD2 -0.12 0.07 0.19 -0.04 3.68 3.79 1wewA19 PRO 13 HD3 -0.06 0.19 0.13 -0.04 3.65 3.87 1wewA19 GLU 14 H 0.02 0.12 0.07 -0.55 8.60 8.26 1wewA19 GLU 14 HA 0.00 0.18 0.65 -0.75 4.29 4.36 1wewA19 GLU 14 HB2 0.05 -0.04 0.21 -0.04 2.09 2.27 1wewA19 GLU 14 HB3 0.07 0.05 0.15 -0.04 1.99 2.22 1wewA19 GLU 14 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 1wewA19 GLU 14 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 1wewA19 ILE 15 H -0.08 0.40 0.01 -0.55 8.25 8.03 1wewA19 ILE 15 HA 0.03 0.15 0.72 -0.75 4.18 4.33 1wewA19 ILE 15 HB -0.30 0.08 -0.04 -0.04 1.89 1.58 1wewA19 ILE 15 HG12 -1.95 -0.01 -0.13 -0.04 1.49 -0.64 1wewA19 ILE 15 HG13 -0.48 -0.03 -0.33 -0.04 1.21 0.33 1wewA19 ILE 15 HG23 -0.50 -0.03 -0.20 -0.04 0.93 0.17 1wewA19 ILE 15 HD13 -0.80 -0.00 -0.09 -0.04 0.88 -0.06 1wewA19 LYS 16 H 0.30 -0.06 0.17 -0.55 8.42 8.28 1wewA19 LYS 16 HA 0.06 0.30 0.94 -0.75 4.32 4.87 1wewA19 LYS 16 HB2 0.14 0.19 -0.02 -0.04 1.87 2.15 1wewA19 LYS 16 HB3 0.22 -0.29 0.25 -0.04 1.79 1.93 1wewA19 LYS 16 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.43 1wewA19 LYS 16 HG3 0.08 0.02 -0.36 -0.04 1.46 1.15 1wewA19 LYS 16 HD2 0.07 0.08 -0.01 -0.04 1.69 1.79 1wewA19 LYS 16 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 1wewA19 LYS 16 HE2 0.04 0.06 0.11 -0.04 2.99 3.17 1wewA19 LYS 16 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1wewA19 VAL 17 H 0.25 -0.18 0.29 -0.55 8.24 8.05 1wewA19 VAL 17 HA 0.09 0.14 0.44 -0.75 4.13 4.04 1wewA19 VAL 17 HB -0.00 0.27 0.38 -0.04 2.12 2.73 1wewA19 VAL 17 HG13 -0.09 -0.09 -0.11 -0.04 0.97 0.64 1wewA19 VAL 17 HG23 -0.07 0.01 -0.49 -0.04 0.95 0.36 1wewA19 ARG 18 H 0.11 -0.09 0.14 -0.55 8.46 8.06 1wewA19 ARG 18 HA 0.04 0.29 0.67 -0.75 4.34 4.59 1wewA19 ARG 18 HB2 0.08 -0.15 0.12 -0.04 1.90 1.90 1wewA19 ARG 18 HB3 0.06 -0.02 0.21 -0.04 1.80 2.01 1wewA19 ARG 18 HG2 0.04 0.10 0.00 -0.04 1.67 1.78 1wewA19 ARG 18 HG3 0.06 0.00 -0.11 -0.04 1.67 1.58 1wewA19 ARG 18 HD2 0.04 0.06 -0.01 -0.04 3.22 3.27 1wewA19 ARG 18 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 1wewA19 CYS 19 H 0.01 0.23 -0.62 -0.55 8.50 7.56 1wewA19 CYS 19 HA 0.05 -0.04 0.36 -0.75 4.58 4.20 1wewA19 CYS 19 HB2 -0.11 0.11 0.18 -0.04 2.97 3.10 1wewA19 CYS 19 HB3 0.04 0.02 0.02 -0.04 2.97 3.01 1wewA19 VAL 20 H 0.07 0.04 0.19 -0.55 8.24 7.99 1wewA19 VAL 20 HA 0.05 0.27 0.70 -0.75 4.13 4.39 1wewA19 VAL 20 HB 0.05 0.09 0.05 -0.04 2.12 2.26 1wewA19 VAL 20 HG13 0.07 0.02 0.01 -0.04 0.97 1.02 1wewA19 VAL 20 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 1wewA19 CYS 21 H 0.08 -0.06 0.03 -0.55 8.50 8.01 1wewA19 CYS 21 HA 0.05 0.14 0.37 -0.75 4.58 4.39 1wewA19 CYS 21 HB2 0.07 0.08 0.09 -0.04 2.97 3.17 1wewA19 CYS 21 HB3 0.09 0.02 0.12 -0.04 2.97 3.16 1wewA19 GLY 22 H 0.06 0.04 -0.82 -0.55 8.43 7.15 1wewA19 GLY 22 HA2 0.04 0.09 0.18 -0.51 4.01 3.81 1wewA19 GLY 22 HA3 0.04 0.19 0.69 -0.51 4.01 4.42 1wewA19 ASN 23 H 0.08 -0.05 -0.48 -0.55 8.53 7.53 1wewA19 ASN 23 HA 0.05 0.12 0.46 -0.75 4.76 4.64 1wewA19 ASN 23 HB2 0.16 -0.07 0.04 -0.04 2.88 2.96 1wewA19 ASN 23 HB3 0.13 -0.07 -0.00 -0.04 2.79 2.81 1wewA19 ASN 23 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 1wewA19 ASN 23 HD22 0.05 0.01 -0.16 -0.04 7.74 7.60 1wewA19 SER 24 H 0.05 0.13 0.12 -0.55 8.46 8.21 1wewA19 SER 24 HA 0.02 0.34 0.95 -0.75 4.49 5.04 1wewA19 SER 24 HB2 0.02 -0.06 0.16 -0.04 3.95 4.03 1wewA19 SER 24 HB3 0.01 0.08 0.23 -0.04 3.93 4.21 1wewA19 LEU 25 H 0.12 0.05 -0.30 -0.55 8.37 7.69 1wewA19 LEU 25 HA 0.03 0.23 0.88 -0.75 4.35 4.73 1wewA19 LEU 25 HB2 0.05 0.06 0.06 -0.04 1.64 1.78 1wewA19 LEU 25 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1wewA19 LEU 25 HG 0.24 -0.09 -0.07 -0.04 1.64 1.68 1wewA19 LEU 25 HD13 0.05 0.04 -0.35 -0.04 0.93 0.62 1wewA19 LEU 25 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1wewA19 GLU 26 H 0.03 0.18 0.13 -0.55 8.60 8.38 1wewA19 GLU 26 HA 0.07 0.10 0.80 -0.75 4.29 4.51 1wewA19 GLU 26 HB2 -0.06 0.01 0.05 -0.04 2.09 2.04 1wewA19 GLU 26 HB3 -0.08 0.11 -0.07 -0.04 1.99 1.91 1wewA19 GLU 26 HG2 -0.24 -0.03 -0.11 -0.04 2.34 1.91 1wewA19 GLU 26 HG3 -0.11 0.00 -0.31 -0.04 2.34 1.88 1wewA19 THR 27 H 0.14 0.13 0.05 -0.55 8.28 8.05 1wewA19 THR 27 HA 0.03 0.25 0.88 -0.75 4.39 4.79 1wewA19 THR 27 HB 0.01 -0.10 0.17 -0.04 4.32 4.37 1wewA19 THR 27 HG23 -0.13 -0.00 -0.21 -0.04 1.22 0.83 1wewA19 ASP 28 H 0.01 0.13 0.14 -0.55 8.40 8.13 1wewA19 ASP 28 HA 0.01 0.10 0.36 -0.75 4.63 4.35 1wewA19 ASP 28 HB2 0.01 -0.05 0.12 -0.04 2.71 2.74 1wewA19 ASP 28 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1wewA19 SER 29 H 0.04 0.00 -0.17 -0.55 8.46 7.79 1wewA19 SER 29 HA 0.07 0.27 0.94 -0.75 4.49 5.02 1wewA19 SER 29 HB2 0.03 0.06 0.00 -0.04 3.95 4.01 1wewA19 SER 29 HB3 0.03 0.07 -0.07 -0.04 3.93 3.92 1wewA19 MET 30 H 0.14 0.35 0.17 -0.55 8.47 8.58 1wewA19 MET 30 HA 0.11 0.00 0.59 -0.75 4.52 4.47 1wewA19 MET 30 HB2 0.44 0.07 -0.16 -0.04 2.15 2.46 1wewA19 MET 30 HB3 0.45 -0.03 -0.12 -0.04 2.03 2.29 1wewA19 MET 30 HG2 0.20 -0.09 -0.01 -0.04 2.63 2.69 1wewA19 MET 30 HG3 0.15 0.10 -0.65 -0.04 2.56 2.12 1wewA19 MET 30 HE3 -0.09 0.00 -0.24 -0.04 2.10 1.74 1wewA19 ILE 31 H -0.03 0.52 0.19 -0.55 8.25 8.38 1wewA19 ILE 31 HA -0.20 0.22 0.97 -0.75 4.18 4.41 1wewA19 ILE 31 HB -0.44 0.09 -0.06 -0.04 1.89 1.44 1wewA19 ILE 31 HG12 -0.31 0.20 0.07 -0.04 1.49 1.41 1wewA19 ILE 31 HG13 -0.47 -0.15 0.06 -0.04 1.21 0.60 1wewA19 ILE 31 HG23 -0.22 0.01 -0.12 -0.04 0.93 0.57 1wewA19 ILE 31 HD13 -1.53 -0.02 -0.08 -0.04 0.88 -0.79 1wewA19 GLN 32 H -0.42 0.23 0.15 -0.55 8.47 7.88 1wewA19 GLN 32 HA -0.75 0.24 1.00 -0.75 4.36 4.10 1wewA19 GLN 32 HB2 -1.84 -0.08 -0.02 -0.04 2.15 0.17 1wewA19 GLN 32 HB3 -0.59 0.03 0.12 -0.04 2.02 1.54 1wewA19 GLN 32 HG2 -0.36 0.25 -0.13 -0.04 2.40 2.12 1wewA19 GLN 32 HG3 -0.97 -0.01 -0.16 -0.04 2.39 1.21 1wewA19 GLN 32 HE21 -0.33 0.05 0.00 -0.04 6.97 6.65 1wewA19 GLN 32 HE22 -0.32 -0.04 0.00 -0.04 7.69 7.29 1wewA19 CYS 33 H -0.16 0.55 0.25 -0.55 8.50 8.59 1wewA19 CYS 33 HA 0.12 0.23 0.46 -0.75 4.58 4.63 1wewA19 CYS 33 HB2 0.06 -0.01 0.16 -0.04 2.97 3.15 1wewA19 CYS 33 HB3 0.02 -0.07 0.06 -0.04 2.97 2.94 1wewA19 GLU 34 H -0.26 0.23 0.32 -0.55 8.60 8.34 1wewA19 GLU 34 HA -0.10 0.23 0.64 -0.75 4.29 4.31 1wewA19 GLU 34 HB2 -0.53 -0.03 0.11 -0.04 2.09 1.60 1wewA19 GLU 34 HB3 -0.63 -0.12 0.08 -0.04 1.99 1.28 1wewA19 GLU 34 HG2 -0.13 0.12 0.08 -0.04 2.34 2.37 1wewA19 GLU 34 HG3 -0.23 -0.05 -0.01 -0.04 2.34 2.01 1wewA19 ASP 35 H -0.00 -0.04 0.10 -0.55 8.40 7.91 1wewA19 ASP 35 HA 0.03 0.10 0.36 -0.75 4.63 4.37 1wewA19 ASP 35 HB2 0.24 0.03 0.16 -0.04 2.71 3.11 1wewA19 ASP 35 HB3 0.02 -0.16 0.05 -0.04 2.70 2.58 1wewA19 PRO 36 HA -0.92 0.22 0.47 -0.51 4.44 3.70 1wewA19 PRO 36 HB2 -0.12 0.07 -0.00 -0.04 2.28 2.19 1wewA19 PRO 36 HB3 -0.10 0.07 0.12 -0.04 2.02 2.07 1wewA19 PRO 36 HG2 -0.08 -0.09 0.16 -0.04 2.03 1.98 1wewA19 PRO 36 HG3 -0.05 0.08 0.10 -0.04 2.03 2.13 1wewA19 PRO 36 HD2 -0.05 0.01 0.24 -0.04 3.68 3.85 1wewA19 PRO 36 HD3 -0.05 0.19 0.18 -0.04 3.65 3.92 1wewA19 ARG 37 H -0.13 0.07 0.01 -0.55 8.46 7.85 1wewA19 ARG 37 HA -0.05 0.14 0.36 -0.75 4.34 4.03 1wewA19 ARG 37 HB2 -0.04 -0.10 0.06 -0.04 1.90 1.78 1wewA19 ARG 37 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 1wewA19 ARG 37 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 1wewA19 ARG 37 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.61 1wewA19 ARG 37 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1wewA19 ARG 37 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1wewA19 CYS 38 H -0.08 -0.09 -0.36 -0.55 8.50 7.43 1wewA19 CYS 38 HA 0.02 0.09 0.31 -0.75 4.58 4.24 1wewA19 CYS 38 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 1wewA19 CYS 38 HB3 0.01 -0.06 0.04 -0.04 2.97 2.92 1wewA19 HIS 39 H -0.05 0.27 -0.21 -0.55 8.41 7.88 1wewA19 HIS 39 HA -0.09 0.14 0.24 -0.75 4.63 4.16 1wewA19 HIS 39 HB2 0.02 0.15 -0.41 -0.04 3.26 2.98 1wewA19 HIS 39 HB3 0.03 -0.07 0.21 -0.04 3.20 3.32 1wewA19 HIS 39 HD2 -0.09 0.16 -0.01 -0.04 6.97 6.99 1wewA19 HIS 39 HE1 0.00 -0.11 0.05 -0.04 7.75 7.64 1wewA19 VAL 40 H 0.04 -0.11 -0.26 -0.55 8.24 7.36 1wewA19 VAL 40 HA 0.17 0.21 0.78 -0.75 4.13 4.53 1wewA19 VAL 40 HB 0.11 -0.15 0.09 -0.04 2.12 2.13 1wewA19 VAL 40 HG13 0.08 0.12 -0.09 -0.04 0.97 1.03 1wewA19 VAL 40 HG23 0.08 -0.03 -0.10 -0.04 0.95 0.85 1wewA19 TRP 41 H 0.29 -0.12 0.30 -0.55 7.97 7.91 1wewA19 TRP 41 HA -0.01 0.44 1.04 -0.75 4.62 5.33 1wewA19 TRP 41 HB2 -0.04 -0.23 0.20 -0.04 3.23 3.12 1wewA19 TRP 41 HB3 -0.06 0.06 -0.06 -0.04 3.23 3.13 1wewA19 TRP 41 HD1 0.00 -0.20 0.08 -0.04 7.22 7.07 1wewA19 TRP 41 HE1 -0.03 0.22 -0.07 -0.04 10.20 10.28 1wewA19 TRP 41 HE3 -0.04 -0.10 -0.26 -0.04 7.59 7.15 1wewA19 TRP 41 HZ2 -0.05 0.04 -0.09 -0.04 7.44 7.30 1wewA19 TRP 41 HZ3 -0.03 0.05 -0.16 -0.04 7.13 6.96 1wewA19 TRP 41 HH2 -0.03 0.03 -0.06 -0.04 7.19 7.08 1wewA19 GLN 42 H 0.04 0.70 0.28 -0.55 8.47 8.94 1wewA19 GLN 42 HA -0.04 0.07 0.91 -0.75 4.36 4.55 1wewA19 GLN 42 HB2 -0.04 0.08 0.06 -0.04 2.15 2.20 1wewA19 GLN 42 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 1wewA19 GLN 42 HG2 0.08 0.11 -0.37 -0.04 2.40 2.18 1wewA19 GLN 42 HG3 0.15 -0.01 -0.38 -0.04 2.39 2.11 1wewA19 GLN 42 HE21 0.56 0.08 -0.09 -0.04 6.97 7.48 1wewA19 GLN 42 HE22 0.29 -0.04 0.01 -0.04 7.69 7.91 1wewA19 HIS 43 H -0.20 0.11 0.16 -0.55 8.41 7.93 1wewA19 HIS 43 HA 0.04 0.14 0.46 -0.75 4.63 4.51 1wewA19 HIS 43 HB2 0.02 -0.06 0.05 -0.04 3.26 3.24 1wewA19 HIS 43 HB3 0.02 -0.03 0.02 -0.04 3.20 3.16 1wewA19 HIS 43 HD2 0.03 -0.04 0.04 -0.04 6.97 6.95 1wewA19 HIS 43 HE1 0.02 -0.07 -0.05 -0.04 7.75 7.60 1wewA19 VAL 44 H 0.11 0.28 0.21 -0.55 8.24 8.30 1wewA19 VAL 44 HA -0.05 0.13 0.57 -0.75 4.13 4.03 1wewA19 VAL 44 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 1wewA19 VAL 44 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1wewA19 VAL 44 HG23 0.01 -0.01 -0.33 -0.04 0.95 0.58 1wewA19 GLY 45 H 0.04 0.04 -0.04 -0.55 8.43 7.92 1wewA19 GLY 45 HA2 0.01 0.31 0.55 -0.51 4.01 4.38 1wewA19 GLY 45 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 1wewA19 CYS 46 H 0.04 0.11 -0.96 -0.55 8.50 7.15 1wewA19 CYS 46 HA 0.05 0.26 0.87 -0.75 4.58 5.01 1wewA19 CYS 46 HB2 0.14 -0.02 -0.05 -0.04 2.97 3.00 1wewA19 CYS 46 HB3 0.10 -0.06 -0.04 -0.04 2.97 2.93 1wewA19 VAL 47 H 0.04 0.12 0.04 -0.55 8.24 7.89 1wewA19 VAL 47 HA 0.09 0.20 0.76 -0.75 4.13 4.42 1wewA19 VAL 47 HB 0.24 0.04 -0.01 -0.04 2.12 2.35 1wewA19 VAL 47 HG13 0.15 -0.02 -0.04 -0.04 0.97 1.02 1wewA19 VAL 47 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 1wewA19 ILE 48 H -0.01 0.00 0.09 -0.55 8.25 7.79 1wewA19 ILE 48 HA 0.05 0.02 0.48 -0.75 4.18 3.98 1wewA19 ILE 48 HB -0.03 0.26 0.14 -0.04 1.89 2.23 1wewA19 ILE 48 HG12 -0.17 -0.12 0.13 -0.04 1.49 1.29 1wewA19 ILE 48 HG13 -0.16 -0.01 0.05 -0.04 1.21 1.04 1wewA19 ILE 48 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 1wewA19 ILE 48 HD13 -0.11 0.00 -0.03 -0.04 0.88 0.70 1wewA19 LEU 49 H 0.04 0.07 0.13 -0.55 8.37 8.06 1wewA19 LEU 49 HA 0.02 0.12 0.30 -0.75 4.35 4.04 1wewA19 LEU 49 HB2 0.02 -0.04 0.07 -0.04 1.64 1.64 1wewA19 LEU 49 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 1wewA19 LEU 49 HG 0.04 -0.02 0.11 -0.04 1.64 1.73 1wewA19 LEU 49 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1wewA19 LEU 49 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1wewA19 PRO 50 HA 0.01 0.04 0.36 -0.51 4.44 4.34 1wewA19 PRO 50 HB2 0.01 -0.03 0.08 -0.04 2.28 2.29 1wewA19 PRO 50 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1wewA19 PRO 50 HG2 0.01 -0.01 0.13 -0.04 2.03 2.12 1wewA19 PRO 50 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1wewA19 PRO 50 HD2 0.02 0.03 0.13 -0.04 3.68 3.82 1wewA19 PRO 50 HD3 0.02 0.27 0.09 -0.04 3.65 3.98 1wewA19 ASP 51 H 0.01 0.32 0.17 -0.55 8.40 8.34 1wewA19 ASP 51 HA 0.01 0.15 0.92 -0.75 4.63 4.95 1wewA19 ASP 51 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 1wewA19 ASP 51 HB3 0.01 -0.21 0.00 -0.04 2.70 2.45 1wewA19 LYS 52 H 0.00 0.19 0.09 -0.55 8.42 8.15 1wewA19 LYS 52 HA 0.00 0.08 0.38 -0.75 4.32 4.03 1wewA19 LYS 52 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 1wewA19 LYS 52 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1wewA19 LYS 52 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1wewA19 LYS 52 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1wewA19 LYS 52 HD2 0.00 0.02 -0.29 -0.04 1.69 1.38 1wewA19 LYS 52 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1wewA19 LYS 52 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1wewA19 LYS 52 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1wewA19 PRO 53 HA 0.00 0.11 0.42 -0.51 4.44 4.46 1wewA19 PRO 53 HB2 0.00 0.11 -0.06 -0.04 2.28 2.29 1wewA19 PRO 53 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1wewA19 PRO 53 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1wewA19 PRO 53 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 1wewA19 PRO 53 HD2 0.00 -0.09 0.05 -0.04 3.68 3.60 1wewA19 PRO 53 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 1wewA19 MET 54 H 0.00 0.03 -0.24 -0.55 8.47 7.71 1wewA19 MET 54 HA 0.00 0.11 0.22 -0.75 4.52 4.10 1wewA19 MET 54 HB2 0.01 -0.10 0.03 -0.04 2.15 2.04 1wewA19 MET 54 HB3 0.00 0.08 -0.05 -0.04 2.03 2.02 1wewA19 MET 54 HG2 0.01 -0.00 -0.04 -0.04 2.63 2.55 1wewA19 MET 54 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 1wewA19 MET 54 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.93 1wewA19 ASP 55 H 0.00 0.28 -0.53 -0.55 8.40 7.60 1wewA19 ASP 55 HA -0.00 -0.05 0.22 -0.75 4.63 4.04 1wewA19 ASP 55 HB2 0.00 0.26 0.07 -0.04 2.71 3.01 1wewA19 ASP 55 HB3 0.00 -0.06 -0.05 -0.04 2.70 2.54 1wewA19 GLY 56 H 0.00 0.29 -0.40 -0.55 8.43 7.77 1wewA19 GLY 56 HA2 0.00 -0.09 0.33 -0.51 4.01 3.74 1wewA19 GLY 56 HA3 0.00 -0.04 0.33 -0.51 4.01 3.80 1wewA19 ASN 57 H 0.00 0.22 0.03 -0.55 8.53 8.23 1wewA19 ASN 57 HA 0.00 0.01 0.18 -0.75 4.76 4.20 1wewA19 ASN 57 HB2 0.00 -0.05 0.05 -0.04 2.88 2.84 1wewA19 ASN 57 HB3 0.00 0.11 -0.10 -0.04 2.79 2.75 1wewA19 ASN 57 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1wewA19 ASN 57 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.60 1wewA19 PRO 58 HA 0.00 0.03 0.39 -0.51 4.44 4.35 1wewA19 PRO 58 HB2 0.00 0.15 -0.01 -0.04 2.28 2.39 1wewA19 PRO 58 HB3 0.00 -0.05 0.12 -0.04 2.02 2.04 1wewA19 PRO 58 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 1wewA19 PRO 58 HG3 0.01 -0.04 0.08 -0.04 2.03 2.04 1wewA19 PRO 58 HD2 0.01 0.08 0.31 -0.04 3.68 4.03 1wewA19 PRO 58 HD3 0.00 0.02 0.21 -0.04 3.65 3.84 1wewA19 PRO 59 HA -0.00 0.24 0.40 -0.51 4.44 4.57 1wewA19 PRO 59 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.32 1wewA19 PRO 59 HB3 -0.00 0.08 0.18 -0.04 2.02 2.24 1wewA19 PRO 59 HG2 -0.00 0.05 0.04 -0.04 2.03 2.07 1wewA19 PRO 59 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.09 1wewA19 PRO 59 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1wewA19 PRO 59 HD3 0.00 0.13 0.24 -0.04 3.65 3.98 1wewA19 LEU 60 H -0.01 0.06 0.10 -0.55 8.37 7.98 1wewA19 LEU 60 HA -0.02 0.06 0.27 -0.75 4.35 3.91 1wewA19 LEU 60 HB2 -0.06 0.02 -0.01 -0.04 1.64 1.54 1wewA19 LEU 60 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 1wewA19 LEU 60 HG -0.02 -0.06 -0.07 -0.04 1.64 1.45 1wewA19 LEU 60 HD13 -0.05 -0.02 -0.49 -0.04 0.93 0.33 1wewA19 LEU 60 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1wewA19 PRO 61 HA 0.01 0.08 0.43 -0.51 4.44 4.45 1wewA19 PRO 61 HB2 0.07 0.08 -0.11 -0.04 2.28 2.28 1wewA19 PRO 61 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1wewA19 PRO 61 HG2 0.10 -0.03 -0.01 -0.04 2.03 2.04 1wewA19 PRO 61 HG3 0.12 0.02 0.03 -0.04 2.03 2.16 1wewA19 PRO 61 HD2 -0.04 0.03 0.11 -0.04 3.68 3.74 1wewA19 PRO 61 HD3 0.01 0.17 0.10 -0.04 3.65 3.90 1wewA19 GLU 62 H -0.01 0.25 0.20 -0.55 8.60 8.50 1wewA19 GLU 62 HA -0.03 0.05 0.27 -0.75 4.29 3.83 1wewA19 GLU 62 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.09 1wewA19 GLU 62 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.91 1wewA19 GLU 62 HG2 -0.02 -0.00 0.06 -0.04 2.34 2.34 1wewA19 GLU 62 HG3 -0.01 0.10 0.11 -0.04 2.34 2.50 1wewA19 SER 63 H -0.02 0.04 -0.43 -0.55 8.46 7.50 1wewA19 SER 63 HA -0.12 0.18 0.93 -0.75 4.49 4.73 1wewA19 SER 63 HB2 -0.20 -0.05 -0.02 -0.04 3.95 3.65 1wewA19 SER 63 HB3 -0.07 0.01 -0.04 -0.04 3.93 3.78 1wewA19 PHE 64 H -0.06 0.30 0.10 -0.55 8.34 8.13 1wewA19 PHE 64 HA -0.10 0.18 0.93 -0.75 4.62 4.88 1wewA19 PHE 64 HB2 -0.08 0.11 -0.09 -0.04 3.15 3.06 1wewA19 PHE 64 HB3 -0.13 0.09 -0.04 -0.04 3.06 2.94 1wewA19 PHE 64 HD2 -0.06 0.01 -0.24 -0.04 7.28 6.95 1wewA19 PHE 64 HE2 -0.01 -0.04 -0.19 -0.04 7.38 7.10 1wewA19 PHE 64 HZ 0.01 -0.08 -0.15 -0.04 7.32 7.06 1wewA19 TYR 65 H -0.53 0.29 0.10 -0.55 8.29 7.59 1wewA19 TYR 65 HA -0.29 -0.03 1.01 -0.75 4.56 4.50 1wewA19 TYR 65 HB2 -0.24 0.09 0.09 -0.04 3.06 2.96 1wewA19 TYR 65 HB3 -0.21 -0.02 -0.08 -0.04 2.98 2.63 1wewA19 TYR 65 HD2 -0.11 -0.01 -0.00 -0.04 7.15 6.99 1wewA19 TYR 65 HE2 -0.06 -0.02 -0.01 -0.04 6.85 6.72 1wewA19 CYS 66 H -0.10 0.08 0.14 -0.55 8.50 8.07 1wewA19 CYS 66 HA -0.10 0.17 0.29 -0.75 4.58 4.18 1wewA19 CYS 66 HB2 0.08 0.03 0.16 -0.04 2.97 3.19 1wewA19 CYS 66 HB3 0.13 0.10 0.08 -0.04 2.97 3.24 1wewA19 GLU 67 H 0.04 0.20 0.14 -0.55 8.60 8.44 1wewA19 GLU 67 HA -0.03 0.18 0.48 -0.75 4.29 4.17 1wewA19 GLU 67 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1wewA19 GLU 67 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 1wewA19 GLU 67 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 1wewA19 GLU 67 HG3 0.02 0.03 -0.27 -0.04 2.34 2.08 1wewA19 ILE 68 H 0.00 -0.07 -0.37 -0.55 8.25 7.26 1wewA19 ILE 68 HA -0.02 0.24 0.63 -0.75 4.18 4.28 1wewA19 ILE 68 HB 0.01 -0.09 0.00 -0.04 1.89 1.77 1wewA19 ILE 68 HG12 0.01 0.10 -0.03 -0.04 1.49 1.53 1wewA19 ILE 68 HG13 0.02 -0.14 -0.08 -0.04 1.21 0.97 1wewA19 ILE 68 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 1wewA19 ILE 68 HD13 0.03 0.02 -0.00 -0.04 0.88 0.89 1wewA19 CYS 69 H -0.03 -0.05 -0.23 -0.55 8.50 7.64 1wewA19 CYS 69 HA -0.11 0.22 0.52 -0.75 4.58 4.47 1wewA19 CYS 69 HB2 0.07 -0.11 0.06 -0.04 2.97 2.95 1wewA19 CYS 69 HB3 -0.30 0.08 -0.02 -0.04 2.97 2.69 1wewA19 ARG 70 H -0.09 0.39 -0.24 -0.55 8.46 7.97 1wewA19 ARG 70 HA -0.16 0.05 0.27 -0.75 4.34 3.75 1wewA19 ARG 70 HB2 -0.07 -0.00 0.01 -0.04 1.90 1.80 1wewA19 ARG 70 HB3 -0.09 0.18 0.06 -0.04 1.80 1.91 1wewA19 ARG 70 HG2 -0.05 -0.12 0.03 -0.04 1.67 1.48 1wewA19 ARG 70 HG3 -0.05 0.08 -0.26 -0.04 1.67 1.40 1wewA19 ARG 70 HD2 -0.05 0.03 -0.04 -0.04 3.22 3.12 1wewA19 ARG 70 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1wewA19 LEU 71 H -0.07 0.11 -0.59 -0.55 8.37 7.28 1wewA19 LEU 71 HA -0.05 0.04 0.34 -0.75 4.35 3.93 1wewA19 LEU 71 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.60 1wewA19 LEU 71 HB3 -0.03 0.15 0.10 -0.04 1.64 1.82 1wewA19 LEU 71 HG -0.05 0.14 -0.12 -0.04 1.64 1.56 1wewA19 LEU 71 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1wewA19 LEU 71 HD23 -0.02 0.01 0.10 -0.04 0.89 0.94 1wewA19 THR 72 H -0.10 0.17 -0.75 -0.55 8.28 7.06 1wewA19 THR 72 HA -0.07 0.15 0.83 -0.75 4.39 4.55 1wewA19 THR 72 HB -0.05 0.01 -0.06 -0.04 4.32 4.18 1wewA19 THR 72 HG23 -0.07 -0.01 0.11 -0.04 1.22 1.20 1wewA19 SER 73 H -0.10 0.23 -0.04 -0.55 8.46 8.00 1wewA19 SER 73 HA -0.25 0.04 0.91 -0.75 4.49 4.44 1wewA19 SER 73 HB2 -0.17 -0.01 0.02 -0.04 3.95 3.76 1wewA19 SER 73 HB3 -0.20 0.04 0.02 -0.04 3.93 3.74 1wewA19 GLY 74 H -0.14 0.08 0.12 -0.55 8.43 7.94 1wewA19 GLY 74 HA2 -0.06 0.13 0.40 -0.51 4.01 3.98 1wewA19 GLY 74 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 1wewA19 PRO 75 HA -0.02 0.16 0.36 -0.51 4.44 4.43 1wewA19 PRO 75 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 1wewA19 PRO 75 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1wewA19 PRO 75 HG2 -0.02 -0.00 -0.03 -0.04 2.03 1.94 1wewA19 PRO 75 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 1wewA19 PRO 75 HD2 -0.03 0.04 0.19 -0.04 3.68 3.84 1wewA19 PRO 75 HD3 -0.03 0.15 0.17 -0.04 3.65 3.89 1wewA19 SER 76 H -0.04 -0.09 -1.04 -0.55 8.46 6.74 1wewA19 SER 76 HA 0.01 -0.10 0.25 -0.75 4.49 3.89 1wewA19 SER 76 HB2 0.06 -0.06 -0.07 -0.04 3.95 3.83 1wewA19 SER 76 HB3 -0.04 -0.08 -0.02 -0.04 3.93 3.75 1wewA19 SER 77 H 0.01 -0.03 0.13 -0.55 8.46 8.04 1wewA19 SER 77 HA 0.00 0.19 0.58 -0.75 4.49 4.51 1wewA19 SER 77 HB2 0.01 -0.04 0.15 -0.04 3.95 4.02 1wewA19 SER 77 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1wewA19 GLY 78 H 0.02 -0.05 -0.03 -0.55 8.43 7.83 1wewA19 GLY 78 HA2 0.02 0.01 0.15 -0.51 4.01 3.68 1wewA19 GLY 78 HA3 0.04 0.12 0.08 -0.51 4.01 3.73