============================================================================= 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 3.240 21.403 -1.392 -99.200 -91.000 HIS 39 0.900 -6.800 2.423 -1.471 -99.200 -91.000 TRP 41 1.040 0.780 4.771 -0.361 -99.200 -91.000 TRP6 41 1.020 1.402 5.089 -2.614 -99.200 -91.000 HIS 43 0.900 10.219 2.839 3.081 -99.200 -91.000 PHE 64 1.000 3.271 -5.549 -1.783 -99.200 -91.000 TYR 65 0.840 -3.762 -8.384 -2.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wewA2 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 1wewA2 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1wewA2 SER 2 H -0.00 0.11 0.11 -0.55 8.46 8.14 1wewA2 SER 2 HA 0.00 0.20 0.97 -0.75 4.49 4.91 1wewA2 SER 2 HB2 0.00 -0.04 0.11 -0.04 3.95 3.99 1wewA2 SER 2 HB3 0.00 0.01 -0.01 -0.04 3.93 3.88 1wewA2 SER 3 H 0.00 0.29 0.21 -0.55 8.46 8.41 1wewA2 SER 3 HA 0.00 0.10 0.60 -0.75 4.49 4.44 1wewA2 SER 3 HB2 -0.00 -0.00 -0.10 -0.04 3.95 3.81 1wewA2 SER 3 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 1wewA2 GLY 4 H 0.00 0.26 0.20 -0.55 8.43 8.34 1wewA2 GLY 4 HA2 0.00 0.11 0.60 -0.51 4.01 4.21 1wewA2 GLY 4 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1wewA2 SER 5 H 0.00 0.12 0.16 -0.55 8.46 8.20 1wewA2 SER 5 HA -0.01 0.22 0.90 -0.75 4.49 4.85 1wewA2 SER 5 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 1wewA2 SER 5 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 1wewA2 SER 6 H -0.01 0.19 0.11 -0.55 8.46 8.20 1wewA2 SER 6 HA 0.02 0.11 0.92 -0.75 4.49 4.79 1wewA2 SER 6 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 1wewA2 SER 6 HB3 0.02 0.12 -0.00 -0.04 3.93 4.02 1wewA2 GLY 7 H 0.02 0.15 0.13 -0.55 8.43 8.19 1wewA2 GLY 7 HA2 0.01 0.09 0.46 -0.51 4.01 4.05 1wewA2 GLY 7 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 1wewA2 GLU 8 H 0.05 0.01 -0.01 -0.55 8.60 8.10 1wewA2 GLU 8 HA 0.03 0.15 0.77 -0.75 4.29 4.49 1wewA2 GLU 8 HB2 0.09 -0.03 0.08 -0.04 2.09 2.18 1wewA2 GLU 8 HB3 0.10 0.07 0.04 -0.04 1.99 2.15 1wewA2 GLU 8 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1wewA2 GLU 8 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1wewA2 ASP 9 H 0.04 0.07 0.13 -0.55 8.40 8.10 1wewA2 ASP 9 HA -0.03 0.13 0.34 -0.75 4.63 4.31 1wewA2 ASP 9 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 1wewA2 ASP 9 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1wewA2 PRO 10 HA -0.88 0.14 0.41 -0.51 4.44 3.60 1wewA2 PRO 10 HB2 -0.41 0.02 0.12 -0.04 2.28 1.97 1wewA2 PRO 10 HB3 -0.30 0.05 0.14 -0.04 2.02 1.87 1wewA2 PRO 10 HG2 -0.18 -0.04 0.04 -0.04 2.03 1.80 1wewA2 PRO 10 HG3 -0.15 0.08 0.08 -0.04 2.03 2.00 1wewA2 PRO 10 HD2 -0.10 0.07 0.21 -0.04 3.68 3.83 1wewA2 PRO 10 HD3 -0.11 0.19 0.17 -0.04 3.65 3.86 1wewA2 PHE 11 H -0.09 -0.02 -0.95 -0.55 8.34 6.73 1wewA2 PHE 11 HA -0.02 -0.00 0.19 -0.75 4.62 4.04 1wewA2 PHE 11 HB2 -0.02 -0.02 0.16 -0.04 3.15 3.23 1wewA2 PHE 11 HB3 -0.02 -0.04 -0.01 -0.04 3.06 2.96 1wewA2 PHE 11 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.17 1wewA2 PHE 11 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 1wewA2 PHE 11 HZ -0.01 -0.06 -0.04 -0.04 7.32 7.17 1wewA2 GLN 12 H -0.17 -0.12 -0.68 -0.55 8.47 6.94 1wewA2 GLN 12 HA -0.07 0.11 0.46 -0.75 4.36 4.11 1wewA2 GLN 12 HB2 -0.11 0.04 0.05 -0.04 2.15 2.09 1wewA2 GLN 12 HB3 -0.17 0.00 0.02 -0.04 2.02 1.83 1wewA2 GLN 12 HG2 -0.11 -0.16 -0.02 -0.04 2.40 2.07 1wewA2 GLN 12 HG3 -0.08 0.14 -0.14 -0.04 2.39 2.26 1wewA2 GLN 12 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.85 1wewA2 GLN 12 HE22 -0.07 -0.01 0.00 -0.04 7.69 7.58 1wewA2 PRO 13 HA -0.06 0.10 0.40 -0.51 4.44 4.37 1wewA2 PRO 13 HB2 -0.27 -0.04 -0.02 -0.04 2.28 1.91 1wewA2 PRO 13 HB3 -0.16 0.07 0.09 -0.04 2.02 1.99 1wewA2 PRO 13 HG2 -0.26 -0.05 0.02 -0.04 2.03 1.70 1wewA2 PRO 13 HG3 -0.25 0.06 0.04 -0.04 2.03 1.84 1wewA2 PRO 13 HD2 -0.12 0.07 0.20 -0.04 3.68 3.78 1wewA2 PRO 13 HD3 -0.09 0.20 0.20 -0.04 3.65 3.92 1wewA2 GLU 14 H -0.04 0.13 0.07 -0.55 8.60 8.22 1wewA2 GLU 14 HA -0.02 0.20 0.58 -0.75 4.29 4.30 1wewA2 GLU 14 HB2 0.03 0.05 0.17 -0.04 2.09 2.29 1wewA2 GLU 14 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 1wewA2 GLU 14 HG2 0.04 -0.07 0.06 -0.04 2.34 2.32 1wewA2 GLU 14 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 1wewA2 ILE 15 H -0.16 0.25 -0.83 -0.55 8.25 6.95 1wewA2 ILE 15 HA -0.12 0.04 0.34 -0.75 4.18 3.69 1wewA2 ILE 15 HB -0.20 0.10 -0.11 -0.04 1.89 1.64 1wewA2 ILE 15 HG12 -0.45 -0.04 -0.15 -0.04 1.49 0.81 1wewA2 ILE 15 HG13 -0.51 0.03 -0.07 -0.04 1.21 0.62 1wewA2 ILE 15 HG23 -0.21 -0.03 0.00 -0.04 0.93 0.65 1wewA2 ILE 15 HD13 -1.89 0.00 -0.08 -0.04 0.88 -1.13 1wewA2 LYS 16 H 0.29 -0.10 0.25 -0.55 8.42 8.31 1wewA2 LYS 16 HA 0.07 0.32 0.88 -0.75 4.32 4.84 1wewA2 LYS 16 HB2 0.14 0.22 0.05 -0.04 1.87 2.24 1wewA2 LYS 16 HB3 0.20 -0.29 0.24 -0.04 1.79 1.90 1wewA2 LYS 16 HG2 0.08 -0.07 0.00 -0.04 1.46 1.44 1wewA2 LYS 16 HG3 0.07 -0.00 -0.18 -0.04 1.46 1.31 1wewA2 LYS 16 HD2 0.07 0.10 0.02 -0.04 1.69 1.84 1wewA2 LYS 16 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1wewA2 LYS 16 HE2 0.04 -0.02 0.07 -0.04 2.99 3.05 1wewA2 LYS 16 HE3 0.05 0.10 0.11 -0.04 2.99 3.21 1wewA2 VAL 17 H 0.17 -0.14 0.21 -0.55 8.24 7.92 1wewA2 VAL 17 HA 0.04 0.06 0.41 -0.75 4.13 3.88 1wewA2 VAL 17 HB 0.01 0.26 0.02 -0.04 2.12 2.37 1wewA2 VAL 17 HG13 -0.02 0.06 -0.01 -0.04 0.97 0.96 1wewA2 VAL 17 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 1wewA2 ARG 18 H 0.09 -0.05 -0.11 -0.55 8.46 7.84 1wewA2 ARG 18 HA 0.04 0.29 0.56 -0.75 4.34 4.48 1wewA2 ARG 18 HB2 0.06 -0.03 0.03 -0.04 1.90 1.92 1wewA2 ARG 18 HB3 0.05 -0.13 0.07 -0.04 1.80 1.75 1wewA2 ARG 18 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1wewA2 ARG 18 HG3 0.03 -0.03 0.09 -0.04 1.67 1.71 1wewA2 ARG 18 HD2 0.04 0.09 -0.06 -0.04 3.22 3.25 1wewA2 ARG 18 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1wewA2 CYS 19 H 0.00 0.13 -0.84 -0.55 8.50 7.25 1wewA2 CYS 19 HA 0.04 -0.01 0.42 -0.75 4.58 4.27 1wewA2 CYS 19 HB2 -0.13 0.06 0.17 -0.04 2.97 3.03 1wewA2 CYS 19 HB3 -0.02 0.01 0.05 -0.04 2.97 2.97 1wewA2 VAL 20 H 0.05 0.09 0.19 -0.55 8.24 8.02 1wewA2 VAL 20 HA 0.04 0.17 0.40 -0.75 4.13 3.98 1wewA2 VAL 20 HB 0.04 0.08 0.05 -0.04 2.12 2.25 1wewA2 VAL 20 HG13 0.04 0.00 0.08 -0.04 0.97 1.05 1wewA2 VAL 20 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 1wewA2 CYS 21 H 0.07 -0.07 -0.29 -0.55 8.50 7.66 1wewA2 CYS 21 HA 0.06 0.09 0.30 -0.75 4.58 4.27 1wewA2 CYS 21 HB2 0.14 -0.10 -0.01 -0.04 2.97 2.96 1wewA2 CYS 21 HB3 0.10 0.06 -0.02 -0.04 2.97 3.07 1wewA2 GLY 22 H 0.05 0.28 -0.61 -0.55 8.43 7.59 1wewA2 GLY 22 HA2 0.03 0.09 0.28 -0.51 4.01 3.90 1wewA2 GLY 22 HA3 0.03 0.09 0.52 -0.51 4.01 4.14 1wewA2 ASN 23 H 0.06 -0.04 -0.07 -0.55 8.53 7.94 1wewA2 ASN 23 HA 0.04 0.26 0.84 -0.75 4.76 5.15 1wewA2 ASN 23 HB2 0.08 -0.17 0.13 -0.04 2.88 2.87 1wewA2 ASN 23 HB3 0.07 0.10 -0.07 -0.04 2.79 2.85 1wewA2 ASN 23 HD21 0.08 -0.00 -0.37 -0.04 7.03 6.69 1wewA2 ASN 23 HD22 0.08 -0.08 -0.03 -0.04 7.74 7.68 1wewA2 SER 24 H 0.03 0.11 0.09 -0.55 8.46 8.15 1wewA2 SER 24 HA 0.01 0.29 0.83 -0.75 4.49 4.87 1wewA2 SER 24 HB2 0.01 0.05 -0.12 -0.04 3.95 3.85 1wewA2 SER 24 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 1wewA2 LEU 25 H 0.06 0.05 -0.02 -0.55 8.37 7.92 1wewA2 LEU 25 HA 0.01 0.27 0.92 -0.75 4.35 4.79 1wewA2 LEU 25 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 1wewA2 LEU 25 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 1wewA2 LEU 25 HG 0.17 -0.08 -0.09 -0.04 1.64 1.60 1wewA2 LEU 25 HD13 0.09 0.01 -0.35 -0.04 0.93 0.64 1wewA2 LEU 25 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1wewA2 GLU 26 H 0.01 0.25 0.13 -0.55 8.60 8.44 1wewA2 GLU 26 HA 0.06 0.09 0.86 -0.75 4.29 4.55 1wewA2 GLU 26 HB2 -0.08 0.04 0.02 -0.04 2.09 2.02 1wewA2 GLU 26 HB3 -0.12 0.05 -0.04 -0.04 1.99 1.84 1wewA2 GLU 26 HG2 -0.14 -0.07 -0.17 -0.04 2.34 1.92 1wewA2 GLU 26 HG3 -0.06 -0.05 -0.70 -0.04 2.34 1.50 1wewA2 THR 27 H 0.13 0.11 0.04 -0.55 8.28 8.00 1wewA2 THR 27 HA 0.02 0.26 0.86 -0.75 4.39 4.78 1wewA2 THR 27 HB 0.03 -0.09 0.12 -0.04 4.32 4.34 1wewA2 THR 27 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.01 1wewA2 ASP 28 H 0.01 0.17 0.13 -0.55 8.40 8.17 1wewA2 ASP 28 HA 0.01 0.14 0.41 -0.75 4.63 4.44 1wewA2 ASP 28 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 1wewA2 ASP 28 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 1wewA2 SER 29 H 0.05 -0.02 -0.32 -0.55 8.46 7.62 1wewA2 SER 29 HA 0.06 0.26 0.88 -0.75 4.49 4.94 1wewA2 SER 29 HB2 0.04 -0.06 0.13 -0.04 3.95 4.01 1wewA2 SER 29 HB3 0.04 -0.03 0.06 -0.04 3.93 3.95 1wewA2 MET 30 H 0.15 0.43 0.08 -0.55 8.47 8.58 1wewA2 MET 30 HA 0.16 0.02 0.86 -0.75 4.52 4.80 1wewA2 MET 30 HB2 0.26 0.12 -0.10 -0.04 2.15 2.38 1wewA2 MET 30 HB3 0.47 -0.05 -0.08 -0.04 2.03 2.33 1wewA2 MET 30 HG2 0.20 -0.04 -0.11 -0.04 2.63 2.63 1wewA2 MET 30 HG3 0.15 0.06 -0.50 -0.04 2.56 2.22 1wewA2 MET 30 HE3 -0.15 -0.01 -0.27 -0.04 2.10 1.63 1wewA2 ILE 31 H 0.13 0.38 0.29 -0.55 8.25 8.49 1wewA2 ILE 31 HA -0.05 0.24 0.97 -0.75 4.18 4.59 1wewA2 ILE 31 HB -0.08 0.14 0.01 -0.04 1.89 1.91 1wewA2 ILE 31 HG12 0.02 -0.08 -0.14 -0.04 1.49 1.24 1wewA2 ILE 31 HG13 -0.50 0.03 -0.13 -0.04 1.21 0.57 1wewA2 ILE 31 HG23 -0.08 -0.01 -0.24 -0.04 0.93 0.56 1wewA2 ILE 31 HD13 -0.17 -0.05 -0.03 -0.04 0.88 0.59 1wewA2 GLN 32 H -0.51 0.21 0.14 -0.55 8.47 7.75 1wewA2 GLN 32 HA -0.85 0.30 0.84 -0.75 4.36 3.90 1wewA2 GLN 32 HB2 -2.44 -0.06 -0.05 -0.04 2.15 -0.44 1wewA2 GLN 32 HB3 -0.67 0.04 -0.01 -0.04 2.02 1.34 1wewA2 GLN 32 HG2 -0.34 0.12 -0.10 -0.04 2.40 2.03 1wewA2 GLN 32 HG3 -1.15 0.01 -0.35 -0.04 2.39 0.86 1wewA2 GLN 32 HE21 0.14 0.28 0.02 -0.04 6.97 7.37 1wewA2 GLN 32 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1wewA2 CYS 33 H -0.24 0.42 0.17 -0.55 8.50 8.30 1wewA2 CYS 33 HA -0.16 0.15 0.52 -0.75 4.58 4.33 1wewA2 CYS 33 HB2 -0.09 0.02 0.14 -0.04 2.97 3.01 1wewA2 CYS 33 HB3 -0.06 -0.09 0.12 -0.04 2.97 2.89 1wewA2 GLU 34 H -0.34 0.41 0.37 -0.55 8.60 8.49 1wewA2 GLU 34 HA -0.11 0.14 0.45 -0.75 4.29 4.01 1wewA2 GLU 34 HB2 -0.65 -0.09 0.18 -0.04 2.09 1.48 1wewA2 GLU 34 HB3 -0.16 0.02 0.03 -0.04 1.99 1.83 1wewA2 GLU 34 HG2 -0.35 -0.01 0.27 -0.04 2.34 2.20 1wewA2 GLU 34 HG3 -0.49 -0.04 0.05 -0.04 2.34 1.82 1wewA2 ASP 35 H 0.07 -0.03 -0.01 -0.55 8.40 7.89 1wewA2 ASP 35 HA -0.00 0.13 0.37 -0.75 4.63 4.37 1wewA2 ASP 35 HB2 0.11 -0.01 0.13 -0.04 2.71 2.90 1wewA2 ASP 35 HB3 -0.04 -0.18 -0.00 -0.04 2.70 2.44 1wewA2 PRO 36 HA -0.86 0.20 0.48 -0.51 4.44 3.75 1wewA2 PRO 36 HB2 -0.12 0.06 0.01 -0.04 2.28 2.18 1wewA2 PRO 36 HB3 -0.13 0.08 0.13 -0.04 2.02 2.06 1wewA2 PRO 36 HG2 -0.08 -0.09 0.17 -0.04 2.03 1.98 1wewA2 PRO 36 HG3 -0.06 0.09 0.11 -0.04 2.03 2.13 1wewA2 PRO 36 HD2 -0.07 0.03 0.24 -0.04 3.68 3.85 1wewA2 PRO 36 HD3 -0.07 0.22 0.20 -0.04 3.65 3.96 1wewA2 ARG 37 H -0.12 0.12 0.02 -0.55 8.46 7.93 1wewA2 ARG 37 HA -0.05 0.13 0.34 -0.75 4.34 4.01 1wewA2 ARG 37 HB2 -0.03 0.05 0.04 -0.04 1.90 1.92 1wewA2 ARG 37 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1wewA2 ARG 37 HG2 -0.06 -0.04 0.05 -0.04 1.67 1.58 1wewA2 ARG 37 HG3 -0.05 -0.03 -0.17 -0.04 1.67 1.38 1wewA2 ARG 37 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1wewA2 ARG 37 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 1wewA2 CYS 38 H -0.12 -0.09 -0.83 -0.55 8.50 6.92 1wewA2 CYS 38 HA -0.00 0.15 0.56 -0.75 4.58 4.53 1wewA2 CYS 38 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.85 1wewA2 CYS 38 HB3 -0.04 -0.01 0.07 -0.04 2.97 2.94 1wewA2 HIS 39 H -0.09 0.46 -0.01 -0.55 8.41 8.23 1wewA2 HIS 39 HA -0.13 0.19 0.35 -0.75 4.63 4.27 1wewA2 HIS 39 HB2 0.02 0.13 -0.39 -0.04 3.26 2.98 1wewA2 HIS 39 HB3 0.05 -0.09 0.21 -0.04 3.20 3.33 1wewA2 HIS 39 HD2 -0.11 0.20 0.06 -0.04 6.97 7.08 1wewA2 HIS 39 HE1 0.01 -0.08 0.03 -0.04 7.75 7.67 1wewA2 VAL 40 H -0.00 -0.10 -0.44 -0.55 8.24 7.15 1wewA2 VAL 40 HA 0.17 0.16 0.70 -0.75 4.13 4.40 1wewA2 VAL 40 HB 0.08 -0.10 0.05 -0.04 2.12 2.11 1wewA2 VAL 40 HG13 0.04 0.04 -0.08 -0.04 0.97 0.92 1wewA2 VAL 40 HG23 0.02 -0.05 -0.12 -0.04 0.95 0.76 1wewA2 TRP 41 H 0.34 -0.05 0.27 -0.55 7.97 7.98 1wewA2 TRP 41 HA 0.04 0.52 1.01 -0.75 4.62 5.44 1wewA2 TRP 41 HB2 -0.02 -0.22 0.16 -0.04 3.23 3.12 1wewA2 TRP 41 HB3 -0.02 0.05 -0.06 -0.04 3.23 3.17 1wewA2 TRP 41 HD1 0.01 -0.17 0.11 -0.04 7.22 7.14 1wewA2 TRP 41 HE1 -0.03 0.14 -0.09 -0.04 10.20 10.19 1wewA2 TRP 41 HE3 0.00 -0.10 -0.41 -0.04 7.59 7.04 1wewA2 TRP 41 HZ2 -0.04 0.04 -0.07 -0.04 7.44 7.33 1wewA2 TRP 41 HZ3 0.00 0.17 -0.14 -0.04 7.13 7.12 1wewA2 TRP 41 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.13 1wewA2 GLN 42 H 0.16 0.59 0.30 -0.55 8.47 8.97 1wewA2 GLN 42 HA -0.03 0.11 0.88 -0.75 4.36 4.56 1wewA2 GLN 42 HB2 0.15 0.05 -0.05 -0.04 2.15 2.27 1wewA2 GLN 42 HB3 0.08 -0.01 -0.00 -0.04 2.02 2.05 1wewA2 GLN 42 HG2 0.08 0.04 -0.25 -0.04 2.40 2.23 1wewA2 GLN 42 HG3 0.14 -0.01 -0.56 -0.04 2.39 1.92 1wewA2 GLN 42 HE21 0.08 0.13 -0.08 -0.04 6.97 7.06 1wewA2 GLN 42 HE22 0.10 -0.18 0.06 -0.04 7.69 7.62 1wewA2 HIS 43 H -0.17 0.12 0.14 -0.55 8.41 7.95 1wewA2 HIS 43 HA 0.06 0.18 0.55 -0.75 4.63 4.67 1wewA2 HIS 43 HB2 0.03 -0.01 0.13 -0.04 3.26 3.36 1wewA2 HIS 43 HB3 0.02 0.04 0.02 -0.04 3.20 3.23 1wewA2 HIS 43 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 1wewA2 HIS 43 HE1 0.02 0.10 -0.16 -0.04 7.75 7.66 1wewA2 VAL 44 H 0.10 0.50 0.34 -0.55 8.24 8.63 1wewA2 VAL 44 HA -0.08 -0.01 0.33 -0.75 4.13 3.61 1wewA2 VAL 44 HB 0.02 0.03 -0.03 -0.04 2.12 2.11 1wewA2 VAL 44 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 1wewA2 VAL 44 HG23 0.01 0.01 -0.31 -0.04 0.95 0.61 1wewA2 GLY 45 H 0.06 -0.03 -0.76 -0.55 8.43 7.16 1wewA2 GLY 45 HA2 -0.00 0.30 0.65 -0.51 4.01 4.44 1wewA2 GLY 45 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 1wewA2 CYS 46 H 0.03 0.27 -0.34 -0.55 8.50 7.91 1wewA2 CYS 46 HA 0.05 0.23 0.89 -0.75 4.58 4.99 1wewA2 CYS 46 HB2 0.13 0.06 0.13 -0.04 2.97 3.25 1wewA2 CYS 46 HB3 0.09 -0.08 -0.00 -0.04 2.97 2.94 1wewA2 VAL 47 H -0.01 0.03 0.04 -0.55 8.24 7.74 1wewA2 VAL 47 HA 0.06 0.23 0.89 -0.75 4.13 4.56 1wewA2 VAL 47 HB 0.24 0.05 -0.05 -0.04 2.12 2.33 1wewA2 VAL 47 HG13 0.18 -0.04 -0.18 -0.04 0.97 0.88 1wewA2 VAL 47 HG23 -0.38 0.01 -0.07 -0.04 0.95 0.47 1wewA2 ILE 48 H -0.19 -0.07 0.08 -0.55 8.25 7.52 1wewA2 ILE 48 HA -0.14 -0.00 0.44 -0.75 4.18 3.72 1wewA2 ILE 48 HB -0.12 0.29 0.15 -0.04 1.89 2.17 1wewA2 ILE 48 HG12 -0.48 -0.18 0.08 -0.04 1.49 0.87 1wewA2 ILE 48 HG13 -0.29 -0.01 0.04 -0.04 1.21 0.90 1wewA2 ILE 48 HG23 -0.10 0.00 -0.02 -0.04 0.93 0.77 1wewA2 ILE 48 HD13 -0.74 0.01 -0.02 -0.04 0.88 0.09 1wewA2 LEU 49 H -0.03 0.04 0.16 -0.55 8.37 7.98 1wewA2 LEU 49 HA -0.01 0.08 0.36 -0.75 4.35 4.02 1wewA2 LEU 49 HB2 -0.00 0.07 0.01 -0.04 1.64 1.67 1wewA2 LEU 49 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 1wewA2 LEU 49 HG -0.02 0.01 0.08 -0.04 1.64 1.68 1wewA2 LEU 49 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1wewA2 LEU 49 HD23 -0.01 -0.02 0.09 -0.04 0.89 0.92 1wewA2 PRO 50 HA -0.01 0.05 0.37 -0.51 4.44 4.34 1wewA2 PRO 50 HB2 -0.00 -0.05 -0.08 -0.04 2.28 2.10 1wewA2 PRO 50 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 1wewA2 PRO 50 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.01 1wewA2 PRO 50 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 1wewA2 PRO 50 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 1wewA2 PRO 50 HD3 -0.00 0.26 0.10 -0.04 3.65 3.96 1wewA2 ASP 51 H -0.01 0.16 -0.00 -0.55 8.40 8.01 1wewA2 ASP 51 HA -0.00 0.09 0.80 -0.75 4.63 4.76 1wewA2 ASP 51 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 1wewA2 ASP 51 HB3 -0.00 0.03 -0.09 -0.04 2.70 2.60 1wewA2 LYS 52 H -0.00 0.16 -0.04 -0.55 8.42 7.98 1wewA2 LYS 52 HA -0.00 0.10 0.45 -0.75 4.32 4.12 1wewA2 LYS 52 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1wewA2 LYS 52 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1wewA2 LYS 52 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.41 1wewA2 LYS 52 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1wewA2 LYS 52 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1wewA2 LYS 52 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1wewA2 LYS 52 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wewA2 LYS 52 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1wewA2 PRO 53 HA -0.00 0.10 0.43 -0.51 4.44 4.46 1wewA2 PRO 53 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.26 1wewA2 PRO 53 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1wewA2 PRO 53 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 1wewA2 PRO 53 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1wewA2 PRO 53 HD2 -0.00 -0.05 0.15 -0.04 3.68 3.73 1wewA2 PRO 53 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 1wewA2 MET 54 H -0.00 0.08 -0.22 -0.55 8.47 7.79 1wewA2 MET 54 HA -0.00 0.12 0.49 -0.75 4.52 4.38 1wewA2 MET 54 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.09 1wewA2 MET 54 HB3 -0.00 -0.00 0.10 -0.04 2.03 2.08 1wewA2 MET 54 HG2 -0.00 0.03 0.04 -0.04 2.63 2.66 1wewA2 MET 54 HG3 -0.00 -0.02 -0.13 -0.04 2.56 2.37 1wewA2 MET 54 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 1wewA2 ASP 55 H -0.00 0.47 -0.22 -0.55 8.40 8.10 1wewA2 ASP 55 HA -0.00 0.17 0.47 -0.75 4.63 4.51 1wewA2 ASP 55 HB2 -0.00 -0.06 0.21 -0.04 2.71 2.81 1wewA2 ASP 55 HB3 -0.00 -0.06 0.09 -0.04 2.70 2.69 1wewA2 GLY 56 H -0.00 0.54 -0.10 -0.55 8.43 8.32 1wewA2 GLY 56 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 1wewA2 GLY 56 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 1wewA2 ASN 57 H -0.00 0.09 0.02 -0.55 8.53 8.09 1wewA2 ASN 57 HA -0.00 0.06 0.44 -0.75 4.76 4.51 1wewA2 ASN 57 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.94 1wewA2 ASN 57 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.75 1wewA2 ASN 57 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1wewA2 ASN 57 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 1wewA2 PRO 58 HA -0.00 -0.00 0.39 -0.51 4.44 4.32 1wewA2 PRO 58 HB2 -0.00 0.14 -0.01 -0.04 2.28 2.37 1wewA2 PRO 58 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 1wewA2 PRO 58 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 1wewA2 PRO 58 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1wewA2 PRO 58 HD2 -0.00 0.12 0.28 -0.04 3.68 4.04 1wewA2 PRO 58 HD3 -0.00 0.02 0.20 -0.04 3.65 3.83 1wewA2 PRO 59 HA -0.01 0.23 0.44 -0.51 4.44 4.59 1wewA2 PRO 59 HB2 -0.01 -0.01 0.14 -0.04 2.28 2.37 1wewA2 PRO 59 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 1wewA2 PRO 59 HG2 -0.00 0.09 -0.02 -0.04 2.03 2.06 1wewA2 PRO 59 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 1wewA2 PRO 59 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 1wewA2 PRO 59 HD3 -0.00 0.06 0.17 -0.04 3.65 3.83 1wewA2 LEU 60 H -0.01 0.04 0.11 -0.55 8.37 7.97 1wewA2 LEU 60 HA -0.04 0.12 0.38 -0.75 4.35 4.05 1wewA2 LEU 60 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1wewA2 LEU 60 HB3 -0.05 0.05 -0.05 -0.04 1.64 1.56 1wewA2 LEU 60 HG -0.02 -0.01 0.07 -0.04 1.64 1.63 1wewA2 LEU 60 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1wewA2 LEU 60 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1wewA2 PRO 61 HA -0.01 0.05 0.44 -0.51 4.44 4.41 1wewA2 PRO 61 HB2 0.03 0.17 -0.03 -0.04 2.28 2.41 1wewA2 PRO 61 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1wewA2 PRO 61 HG2 -0.02 -0.04 -0.00 -0.04 2.03 1.92 1wewA2 PRO 61 HG3 -0.03 0.02 0.07 -0.04 2.03 2.04 1wewA2 PRO 61 HD2 -0.09 0.02 0.15 -0.04 3.68 3.71 1wewA2 PRO 61 HD3 -0.05 0.23 0.17 -0.04 3.65 3.96 1wewA2 GLU 62 H -0.01 0.19 0.19 -0.55 8.60 8.42 1wewA2 GLU 62 HA -0.02 0.05 0.29 -0.75 4.29 3.86 1wewA2 GLU 62 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1wewA2 GLU 62 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 1wewA2 GLU 62 HG2 -0.03 0.08 -0.28 -0.04 2.34 2.08 1wewA2 GLU 62 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.26 1wewA2 SER 63 H -0.02 0.03 -0.52 -0.55 8.46 7.41 1wewA2 SER 63 HA -0.11 0.18 0.97 -0.75 4.49 4.77 1wewA2 SER 63 HB2 -0.19 -0.01 0.01 -0.04 3.95 3.71 1wewA2 SER 63 HB3 -0.07 -0.00 -0.11 -0.04 3.93 3.71 1wewA2 PHE 64 H -0.15 0.24 0.19 -0.55 8.34 8.07 1wewA2 PHE 64 HA -0.14 0.20 0.87 -0.75 4.62 4.80 1wewA2 PHE 64 HB2 -0.08 0.11 -0.09 -0.04 3.15 3.05 1wewA2 PHE 64 HB3 -0.14 0.07 -0.05 -0.04 3.06 2.90 1wewA2 PHE 64 HD2 -0.06 0.07 -0.18 -0.04 7.28 7.07 1wewA2 PHE 64 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.16 1wewA2 PHE 64 HZ 0.01 -0.09 -0.18 -0.04 7.32 7.03 1wewA2 TYR 65 H -0.66 0.29 0.12 -0.55 8.29 7.48 1wewA2 TYR 65 HA -0.51 -0.00 1.02 -0.75 4.56 4.31 1wewA2 TYR 65 HB2 -0.24 0.08 0.07 -0.04 3.06 2.93 1wewA2 TYR 65 HB3 -0.25 -0.03 -0.05 -0.04 2.98 2.61 1wewA2 TYR 65 HD2 -0.14 -0.04 0.00 -0.04 7.15 6.93 1wewA2 TYR 65 HE2 -0.08 -0.04 -0.01 -0.04 6.85 6.68 1wewA2 CYS 66 H -0.32 0.07 0.12 -0.55 8.50 7.82 1wewA2 CYS 66 HA -0.17 0.17 0.31 -0.75 4.58 4.14 1wewA2 CYS 66 HB2 0.01 -0.00 0.15 -0.04 2.97 3.08 1wewA2 CYS 66 HB3 -0.06 0.10 0.07 -0.04 2.97 3.04 1wewA2 GLU 67 H 0.03 0.18 0.15 -0.55 8.60 8.41 1wewA2 GLU 67 HA 0.00 0.20 0.50 -0.75 4.29 4.24 1wewA2 GLU 67 HB2 0.02 0.10 0.10 -0.04 2.09 2.27 1wewA2 GLU 67 HB3 0.05 0.02 0.13 -0.04 1.99 2.14 1wewA2 GLU 67 HG2 0.03 0.03 0.03 -0.04 2.34 2.40 1wewA2 GLU 67 HG3 0.02 -0.17 0.07 -0.04 2.34 2.21 1wewA2 ILE 68 H -0.02 -0.02 -0.19 -0.55 8.25 7.47 1wewA2 ILE 68 HA -0.02 0.22 0.51 -0.75 4.18 4.13 1wewA2 ILE 68 HB -0.02 -0.08 -0.02 -0.04 1.89 1.73 1wewA2 ILE 68 HG12 -0.00 0.11 -0.01 -0.04 1.49 1.55 1wewA2 ILE 68 HG13 0.00 -0.17 0.01 -0.04 1.21 1.01 1wewA2 ILE 68 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.89 1wewA2 ILE 68 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 1wewA2 CYS 69 H -0.07 -0.04 -0.41 -0.55 8.50 7.43 1wewA2 CYS 69 HA -0.13 0.24 0.69 -0.75 4.58 4.62 1wewA2 CYS 69 HB2 -0.05 -0.12 0.05 -0.04 2.97 2.81 1wewA2 CYS 69 HB3 -0.34 0.11 -0.03 -0.04 2.97 2.66 1wewA2 ARG 70 H -0.09 0.46 -0.12 -0.55 8.46 8.16 1wewA2 ARG 70 HA -0.12 0.05 0.27 -0.75 4.34 3.78 1wewA2 ARG 70 HB2 -0.02 -0.01 0.02 -0.04 1.90 1.85 1wewA2 ARG 70 HB3 -0.04 0.14 0.07 -0.04 1.80 1.92 1wewA2 ARG 70 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1wewA2 ARG 70 HG3 -0.03 -0.13 0.09 -0.04 1.67 1.55 1wewA2 ARG 70 HD2 -0.02 0.10 -0.71 -0.04 3.22 2.55 1wewA2 ARG 70 HD3 0.00 -0.02 -0.16 -0.04 3.22 3.01 1wewA2 LEU 71 H -0.06 0.09 -0.64 -0.55 8.37 7.22 1wewA2 LEU 71 HA -0.03 0.04 0.36 -0.75 4.35 3.96 1wewA2 LEU 71 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.58 1wewA2 LEU 71 HB3 -0.03 0.28 0.13 -0.04 1.64 1.98 1wewA2 LEU 71 HG -0.05 0.00 -0.13 -0.04 1.64 1.42 1wewA2 LEU 71 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 1wewA2 LEU 71 HD23 -0.02 0.02 0.08 -0.04 0.89 0.93 1wewA2 THR 72 H -0.09 0.14 -0.50 -0.55 8.28 7.28 1wewA2 THR 72 HA -0.06 0.07 0.52 -0.75 4.39 4.17 1wewA2 THR 72 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 1wewA2 THR 72 HG23 -0.06 0.01 0.03 -0.04 1.22 1.17 1wewA2 SER 73 H -0.05 0.57 0.16 -0.55 8.46 8.60 1wewA2 SER 73 HA -0.07 0.05 0.63 -0.75 4.49 4.35 1wewA2 SER 73 HB2 -0.06 0.16 -0.11 -0.04 3.95 3.90 1wewA2 SER 73 HB3 -0.05 -0.13 0.04 -0.04 3.93 3.75 1wewA2 GLY 74 H -0.04 0.05 0.15 -0.55 8.43 8.05 1wewA2 GLY 74 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.76 1wewA2 GLY 74 HA3 -0.02 0.15 0.69 -0.51 4.01 4.31 1wewA2 PRO 75 HA -0.02 0.07 0.39 -0.51 4.44 4.37 1wewA2 PRO 75 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 1wewA2 PRO 75 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1wewA2 PRO 75 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 1wewA2 PRO 75 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1wewA2 PRO 75 HD2 -0.02 0.20 0.27 -0.04 3.68 4.09 1wewA2 PRO 75 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 1wewA2 SER 76 H -0.01 0.11 0.04 -0.55 8.46 8.04 1wewA2 SER 76 HA -0.02 0.22 0.92 -0.75 4.49 4.86 1wewA2 SER 76 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.96 1wewA2 SER 76 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 1wewA2 SER 77 H -0.01 0.18 -0.06 -0.55 8.46 8.02 1wewA2 SER 77 HA -0.01 0.00 0.31 -0.75 4.49 4.04 1wewA2 SER 77 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 1wewA2 SER 77 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1wewA2 GLY 78 H -0.01 0.05 0.07 -0.55 8.43 8.00 1wewA2 GLY 78 HA2 -0.01 0.19 0.32 -0.51 4.01 3.99 1wewA2 GLY 78 HA3 -0.01 0.02 0.21 -0.51 4.01 3.72