============================================================================= 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 9 1.000 -10.472 7.794 7.744 -99.200 -91.000 PHE 14 1.000 2.478 7.516 0.986 -99.200 -91.000 TRP 16 1.040 -7.718 6.075 -3.656 -99.200 -91.000 TRP6 16 1.020 -7.557 8.092 -4.847 -99.200 -91.000 HIS 17 0.900 -3.270 10.908 -2.400 -99.200 -91.000 PHE 32 1.000 -0.735 -3.472 -7.730 -99.200 -91.000 HIS 59 0.900 0.909 17.403 2.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ns1A9 MET 1 H -0.03 0.00 -0.07 -0.55 8.47 7.83 1ns1A9 MET 1 HA -0.04 -0.03 0.20 -0.75 4.52 3.89 1ns1A9 MET 1 HB2 -0.07 0.01 0.06 -0.04 2.15 2.11 1ns1A9 MET 1 HB3 -0.10 -0.11 -0.02 -0.04 2.03 1.75 1ns1A9 MET 1 HG2 -0.06 0.04 0.03 -0.04 2.63 2.60 1ns1A9 MET 1 HG3 -0.10 0.04 -0.01 -0.04 2.56 2.45 1ns1A9 MET 1 HE3 -0.09 0.02 -0.01 -0.04 2.10 1.99 1ns1A9 ASP 2 H -0.04 0.22 0.05 -0.55 8.40 8.08 1ns1A9 ASP 2 HA -0.03 0.11 0.40 -0.75 4.63 4.36 1ns1A9 ASP 2 HB2 -0.04 -0.11 0.25 -0.04 2.71 2.77 1ns1A9 ASP 2 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 1ns1A9 SER 3 H -0.02 0.12 0.34 -0.55 8.46 8.36 1ns1A9 SER 3 HA -0.01 0.11 0.30 -0.75 4.49 4.13 1ns1A9 SER 3 HB2 -0.01 -0.01 -0.21 -0.04 3.95 3.69 1ns1A9 SER 3 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 1ns1A9 ASN 4 H 0.00 0.26 0.10 -0.55 8.53 8.35 1ns1A9 ASN 4 HA 0.01 0.14 0.50 -0.75 4.76 4.65 1ns1A9 ASN 4 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1ns1A9 ASN 4 HB3 0.02 0.05 -0.04 -0.04 2.79 2.77 1ns1A9 ASN 4 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1ns1A9 ASN 4 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 1ns1A9 THR 5 H 0.00 -0.01 -0.28 -0.55 8.28 7.45 1ns1A9 THR 5 HA 0.05 0.16 0.45 -0.75 4.39 4.29 1ns1A9 THR 5 HB -0.03 -0.06 0.08 -0.04 4.32 4.27 1ns1A9 THR 5 HG23 0.01 0.04 -0.04 -0.04 1.22 1.18 1ns1A9 VAL 6 H -0.02 0.09 -0.02 -0.55 8.24 7.73 1ns1A9 VAL 6 HA -0.05 0.05 0.36 -0.75 4.13 3.73 1ns1A9 VAL 6 HB -0.01 -0.01 0.02 -0.04 2.12 2.07 1ns1A9 VAL 6 HG13 -0.12 -0.01 0.06 -0.04 0.97 0.86 1ns1A9 VAL 6 HG23 -0.02 -0.09 0.18 -0.04 0.95 0.99 1ns1A9 SER 7 H 0.03 0.29 -0.32 -0.55 8.46 7.91 1ns1A9 SER 7 HA 0.04 0.02 0.34 -0.75 4.49 4.14 1ns1A9 SER 7 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1ns1A9 SER 7 HB3 0.03 0.14 0.13 -0.04 3.93 4.18 1ns1A9 SER 8 H 0.07 0.45 -0.15 -0.55 8.46 8.29 1ns1A9 SER 8 HA 0.06 -0.01 0.37 -0.75 4.49 4.16 1ns1A9 SER 8 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 1ns1A9 SER 8 HB3 0.10 0.18 0.20 -0.04 3.93 4.37 1ns1A9 PHE 9 H 0.25 0.41 -0.40 -0.55 8.34 8.05 1ns1A9 PHE 9 HA 0.02 -0.01 0.36 -0.75 4.62 4.24 1ns1A9 PHE 9 HB2 0.00 0.06 0.20 -0.04 3.15 3.38 1ns1A9 PHE 9 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 1ns1A9 PHE 9 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.16 1ns1A9 PHE 9 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.22 1ns1A9 PHE 9 HZ -0.02 0.15 -0.31 -0.04 7.32 7.10 1ns1A9 GLN 10 H 0.18 0.59 0.04 -0.55 8.47 8.74 1ns1A9 GLN 10 HA 0.10 -0.14 0.20 -0.75 4.36 3.77 1ns1A9 GLN 10 HB2 0.06 0.17 0.17 -0.04 2.15 2.50 1ns1A9 GLN 10 HB3 0.03 -0.08 -0.00 -0.04 2.02 1.94 1ns1A9 GLN 10 HG2 0.05 0.10 0.18 -0.04 2.40 2.69 1ns1A9 GLN 10 HG3 0.11 -0.15 0.09 -0.04 2.39 2.40 1ns1A9 GLN 10 HE21 0.06 -0.08 -0.01 -0.04 6.97 6.90 1ns1A9 GLN 10 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.60 1ns1A9 VAL 11 H 0.06 0.61 -0.13 -0.55 8.24 8.24 1ns1A9 VAL 11 HA 0.08 -0.03 0.35 -0.75 4.13 3.79 1ns1A9 VAL 11 HB 0.06 0.14 0.18 -0.04 2.12 2.45 1ns1A9 VAL 11 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.90 1ns1A9 VAL 11 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 1ns1A9 ASP 12 H 0.04 0.80 0.01 -0.55 8.40 8.71 1ns1A9 ASP 12 HA 0.05 -0.04 0.36 -0.75 4.63 4.25 1ns1A9 ASP 12 HB2 -0.05 0.18 0.19 -0.04 2.71 2.99 1ns1A9 ASP 12 HB3 -0.14 0.01 0.13 -0.04 2.70 2.67 1ns1A9 CYS 13 H 0.01 0.61 -0.15 -0.55 8.50 8.42 1ns1A9 CYS 13 HA 0.10 -0.05 0.42 -0.75 4.58 4.30 1ns1A9 CYS 13 HB2 0.05 0.17 0.17 -0.04 2.97 3.32 1ns1A9 CYS 13 HB3 0.12 -0.03 0.13 -0.04 2.97 3.15 1ns1A9 PHE 14 H 0.24 0.62 0.05 -0.55 8.34 8.70 1ns1A9 PHE 14 HA 0.02 -0.02 0.48 -0.75 4.62 4.34 1ns1A9 PHE 14 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 1ns1A9 PHE 14 HB3 0.02 0.16 0.18 -0.04 3.06 3.38 1ns1A9 PHE 14 HD2 -0.02 0.06 0.01 -0.04 7.28 7.28 1ns1A9 PHE 14 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1ns1A9 PHE 14 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1ns1A9 LEU 15 H 0.21 0.73 -0.06 -0.55 8.37 8.70 1ns1A9 LEU 15 HA -0.06 -0.03 0.38 -0.75 4.35 3.88 1ns1A9 LEU 15 HB2 0.08 0.19 0.14 -0.04 1.64 2.01 1ns1A9 LEU 15 HB3 0.00 -0.07 0.05 -0.04 1.64 1.58 1ns1A9 LEU 15 HG 0.14 0.17 -0.20 -0.04 1.64 1.70 1ns1A9 LEU 15 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1ns1A9 LEU 15 HD23 0.16 -0.03 -0.05 -0.04 0.89 0.94 1ns1A9 TRP 16 H 0.26 0.63 -0.19 -0.55 7.97 8.12 1ns1A9 TRP 16 HA -0.08 -0.02 0.47 -0.75 4.62 4.24 1ns1A9 TRP 16 HB2 -0.03 0.01 0.10 -0.04 3.23 3.27 1ns1A9 TRP 16 HB3 0.03 0.19 0.23 -0.04 3.23 3.64 1ns1A9 TRP 16 HD1 -0.06 -0.01 -0.14 -0.04 7.22 6.97 1ns1A9 TRP 16 HE1 -0.06 0.02 -0.06 -0.04 10.20 10.06 1ns1A9 TRP 16 HE3 -0.35 0.08 -0.21 -0.04 7.59 7.07 1ns1A9 TRP 16 HZ2 -0.07 0.00 0.02 -0.04 7.44 7.35 1ns1A9 TRP 16 HZ3 -0.39 -0.00 -0.04 -0.04 7.13 6.65 1ns1A9 TRP 16 HH2 -0.12 0.01 -0.01 -0.04 7.19 7.03 1ns1A9 HIS 17 H 0.39 0.60 0.04 -0.55 8.41 8.90 1ns1A9 HIS 17 HA -0.01 -0.01 0.46 -0.75 4.63 4.31 1ns1A9 HIS 17 HB2 -0.09 0.18 0.28 -0.04 3.26 3.60 1ns1A9 HIS 17 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.10 1ns1A9 HIS 17 HD2 0.10 0.01 -0.01 -0.04 6.97 7.03 1ns1A9 HIS 17 HE1 0.10 -0.07 -0.15 -0.04 7.75 7.59 1ns1A9 VAL 18 H -0.27 0.74 0.06 -0.55 8.24 8.22 1ns1A9 VAL 18 HA -0.22 0.02 0.37 -0.75 4.13 3.55 1ns1A9 VAL 18 HB -0.23 -0.03 0.04 -0.04 2.12 1.86 1ns1A9 VAL 18 HG13 -0.69 0.02 0.02 -0.04 0.97 0.28 1ns1A9 VAL 18 HG23 -0.24 0.04 0.10 -0.04 0.95 0.81 1ns1A9 ARG 19 H -0.26 0.45 -0.45 -0.55 8.46 7.65 1ns1A9 ARG 19 HA -0.34 -0.01 0.49 -0.75 4.34 3.73 1ns1A9 ARG 19 HB2 -0.38 0.17 0.30 -0.04 1.90 1.95 1ns1A9 ARG 19 HB3 -0.38 -0.09 0.03 -0.04 1.80 1.33 1ns1A9 ARG 19 HG2 -0.41 -0.12 0.06 -0.04 1.67 1.16 1ns1A9 ARG 19 HG3 -0.26 0.18 0.08 -0.04 1.67 1.64 1ns1A9 ARG 19 HD2 -0.12 0.01 -0.07 -0.04 3.22 3.00 1ns1A9 ARG 19 HD3 -0.17 -0.08 -0.02 -0.04 3.22 2.91 1ns1A9 LYS 20 H -0.57 0.78 0.07 -0.55 8.42 8.14 1ns1A9 LYS 20 HA -0.47 -0.04 0.42 -0.75 4.32 3.48 1ns1A9 LYS 20 HB2 -0.82 -0.07 0.12 -0.04 1.87 1.07 1ns1A9 LYS 20 HB3 -0.95 0.18 0.25 -0.04 1.79 1.23 1ns1A9 LYS 20 HG2 -0.31 -0.05 0.01 -0.04 1.46 1.07 1ns1A9 LYS 20 HG3 -0.25 0.12 -0.20 -0.04 1.46 1.09 1ns1A9 LYS 20 HD2 -0.23 -0.08 -0.00 -0.04 1.69 1.34 1ns1A9 LYS 20 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 1ns1A9 LYS 20 HE2 -0.12 0.03 -0.31 -0.04 2.99 2.55 1ns1A9 LYS 20 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.76 1ns1A9 GLN 21 H -0.23 0.50 -0.35 -0.55 8.47 7.84 1ns1A9 GLN 21 HA -0.11 0.04 0.50 -0.75 4.36 4.04 1ns1A9 GLN 21 HB2 -0.12 0.10 0.10 -0.04 2.15 2.19 1ns1A9 GLN 21 HB3 -0.08 0.02 -0.06 -0.04 2.02 1.85 1ns1A9 GLN 21 HG2 -0.04 0.00 -0.01 -0.04 2.40 2.30 1ns1A9 GLN 21 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.28 1ns1A9 GLN 21 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1ns1A9 GLN 21 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1ns1A9 VAL 22 H -0.18 0.37 -0.23 -0.55 8.24 7.65 1ns1A9 VAL 22 HA -0.04 0.07 0.38 -0.75 4.13 3.79 1ns1A9 VAL 22 HB -0.22 0.14 0.36 -0.04 2.12 2.36 1ns1A9 VAL 22 HG13 -0.03 -0.05 -0.14 -0.04 0.97 0.71 1ns1A9 VAL 22 HG23 -0.12 0.00 0.01 -0.04 0.95 0.80 1ns1A9 VAL 23 H -0.12 0.60 -0.10 -0.55 8.24 8.07 1ns1A9 VAL 23 HA 0.00 -0.11 0.50 -0.75 4.13 3.77 1ns1A9 VAL 23 HB -0.11 0.15 0.07 -0.04 2.12 2.19 1ns1A9 VAL 23 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.85 1ns1A9 VAL 23 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 1ns1A9 ASP 24 H -0.10 0.48 -0.14 -0.55 8.40 8.09 1ns1A9 ASP 24 HA -0.05 0.00 0.41 -0.75 4.63 4.24 1ns1A9 ASP 24 HB2 -0.09 0.10 0.19 -0.04 2.71 2.86 1ns1A9 ASP 24 HB3 -0.07 0.05 0.17 -0.04 2.70 2.80 1ns1A9 GLN 25 H -0.04 0.31 -0.69 -0.55 8.47 7.50 1ns1A9 GLN 25 HA -0.02 0.11 0.62 -0.75 4.36 4.31 1ns1A9 GLN 25 HB2 -0.02 0.22 0.12 -0.04 2.15 2.42 1ns1A9 GLN 25 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 1ns1A9 GLN 25 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.33 1ns1A9 GLN 25 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.30 1ns1A9 GLN 25 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1ns1A9 GLN 25 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1ns1A9 GLU 26 H -0.02 0.39 -0.70 -0.55 8.60 7.72 1ns1A9 GLU 26 HA -0.01 -0.05 0.36 -0.75 4.29 3.84 1ns1A9 GLU 26 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1ns1A9 GLU 26 HB3 -0.01 0.02 0.05 -0.04 1.99 2.00 1ns1A9 GLU 26 HG2 -0.01 0.16 -0.70 -0.04 2.34 1.75 1ns1A9 GLU 26 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 1ns1A9 LEU 27 H 0.02 0.02 -0.02 -0.55 8.37 7.85 1ns1A9 LEU 27 HA -0.00 0.19 0.90 -0.75 4.35 4.69 1ns1A9 LEU 27 HB2 0.02 -0.07 0.15 -0.04 1.64 1.70 1ns1A9 LEU 27 HB3 0.01 0.27 -0.12 -0.04 1.64 1.76 1ns1A9 LEU 27 HG 0.08 0.02 -0.09 -0.04 1.64 1.61 1ns1A9 LEU 27 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.85 1ns1A9 LEU 27 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1ns1A9 GLY 28 H 0.05 -0.10 0.06 -0.55 8.43 7.89 1ns1A9 GLY 28 HA2 -0.00 0.10 0.35 -0.51 4.01 3.95 1ns1A9 GLY 28 HA3 0.10 -0.15 0.29 -0.51 4.01 3.73 1ns1A9 ASP 29 H -0.22 -0.29 0.19 -0.55 8.40 7.53 1ns1A9 ASP 29 HA -0.11 0.33 0.84 -0.75 4.63 4.94 1ns1A9 ASP 29 HB2 -0.23 0.14 -0.02 -0.04 2.71 2.56 1ns1A9 ASP 29 HB3 -0.28 -0.18 0.15 -0.04 2.70 2.35 1ns1A9 ALA 30 H -0.11 -0.27 0.23 -0.55 8.40 7.70 1ns1A9 ALA 30 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1ns1A9 ALA 30 HB3 -0.03 0.13 0.07 -0.04 1.41 1.53 1ns1A9 PRO 31 HA 0.03 0.16 0.58 -0.51 4.44 4.70 1ns1A9 PRO 31 HB2 0.07 0.09 0.02 -0.04 2.28 2.42 1ns1A9 PRO 31 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 1ns1A9 PRO 31 HG2 -0.16 0.09 0.09 -0.04 2.03 2.01 1ns1A9 PRO 31 HG3 -0.07 0.17 0.07 -0.04 2.03 2.15 1ns1A9 PRO 31 HD2 -0.19 -0.27 0.33 -0.04 3.68 3.51 1ns1A9 PRO 31 HD3 -0.08 0.33 0.08 -0.04 3.65 3.93 1ns1A9 PHE 32 H 0.09 -0.08 -0.03 -0.55 8.34 7.78 1ns1A9 PHE 32 HA -0.04 0.18 0.46 -0.75 4.62 4.46 1ns1A9 PHE 32 HB2 -0.04 -0.24 0.16 -0.04 3.15 2.98 1ns1A9 PHE 32 HB3 -0.07 0.13 -0.04 -0.04 3.06 3.05 1ns1A9 PHE 32 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 1ns1A9 PHE 32 HE2 -0.03 0.08 -0.04 -0.04 7.38 7.35 1ns1A9 PHE 32 HZ -0.02 0.06 -0.02 -0.04 7.32 7.31 1ns1A9 LEU 33 H 0.09 0.01 -0.26 -0.55 8.37 7.67 1ns1A9 LEU 33 HA -0.01 0.15 0.49 -0.75 4.35 4.23 1ns1A9 LEU 33 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 1ns1A9 LEU 33 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 1ns1A9 LEU 33 HG 0.00 0.03 -0.24 -0.04 1.64 1.39 1ns1A9 LEU 33 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1ns1A9 LEU 33 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1ns1A9 ASP 34 H 0.03 0.40 -0.02 -0.55 8.40 8.26 1ns1A9 ASP 34 HA 0.02 0.08 0.41 -0.75 4.63 4.39 1ns1A9 ASP 34 HB2 0.03 -0.06 0.21 -0.04 2.71 2.85 1ns1A9 ASP 34 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1ns1A9 ARG 35 H 0.05 0.56 -0.11 -0.55 8.46 8.41 1ns1A9 ARG 35 HA 0.04 0.02 0.39 -0.75 4.34 4.03 1ns1A9 ARG 35 HB2 0.06 0.07 0.20 -0.04 1.90 2.19 1ns1A9 ARG 35 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 1ns1A9 ARG 35 HG2 0.05 -0.04 0.05 -0.04 1.67 1.69 1ns1A9 ARG 35 HG3 0.06 -0.05 0.17 -0.04 1.67 1.81 1ns1A9 ARG 35 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 1ns1A9 ARG 35 HD3 0.16 -0.12 -0.14 -0.04 3.22 3.08 1ns1A9 LEU 36 H -0.01 0.41 -0.33 -0.55 8.37 7.90 1ns1A9 LEU 36 HA -0.05 -0.00 0.38 -0.75 4.35 3.93 1ns1A9 LEU 36 HB2 -0.20 -0.01 0.13 -0.04 1.64 1.52 1ns1A9 LEU 36 HB3 -0.10 0.10 0.26 -0.04 1.64 1.87 1ns1A9 LEU 36 HG -0.19 0.00 -0.26 -0.04 1.64 1.16 1ns1A9 LEU 36 HD13 -0.87 -0.03 0.04 -0.04 0.93 0.03 1ns1A9 LEU 36 HD23 -0.31 -0.00 -0.12 -0.04 0.89 0.41 1ns1A9 ARG 37 H 0.01 0.56 -0.32 -0.55 8.46 8.16 1ns1A9 ARG 37 HA 0.06 0.00 0.45 -0.75 4.34 4.11 1ns1A9 ARG 37 HB2 0.02 0.16 0.29 -0.04 1.90 2.33 1ns1A9 ARG 37 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 1ns1A9 ARG 37 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1ns1A9 ARG 37 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1ns1A9 ARG 37 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1ns1A9 ARG 37 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1ns1A9 ARG 38 H 0.04 0.61 0.05 -0.55 8.46 8.61 1ns1A9 ARG 38 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1ns1A9 ARG 38 HB2 0.04 0.10 0.09 -0.04 1.90 2.09 1ns1A9 ARG 38 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 1ns1A9 ARG 38 HG2 0.03 -0.05 0.06 -0.04 1.67 1.66 1ns1A9 ARG 38 HG3 0.03 0.17 0.05 -0.04 1.67 1.88 1ns1A9 ARG 38 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1ns1A9 ARG 38 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1ns1A9 ASP 39 H 0.09 0.49 -0.42 -0.55 8.40 8.01 1ns1A9 ASP 39 HA 0.08 0.00 0.48 -0.75 4.63 4.44 1ns1A9 ASP 39 HB2 0.09 0.18 0.05 -0.04 2.71 3.00 1ns1A9 ASP 39 HB3 0.30 0.12 0.06 -0.04 2.70 3.15 1ns1A9 GLN 40 H 0.23 0.51 -0.20 -0.55 8.47 8.47 1ns1A9 GLN 40 HA 0.29 -0.00 0.50 -0.75 4.36 4.40 1ns1A9 GLN 40 HB2 0.55 0.02 0.16 -0.04 2.15 2.83 1ns1A9 GLN 40 HB3 0.20 0.27 0.32 -0.04 2.02 2.76 1ns1A9 GLN 40 HG2 0.16 0.01 0.01 -0.04 2.40 2.54 1ns1A9 GLN 40 HG3 0.07 -0.02 -0.36 -0.04 2.39 2.04 1ns1A9 GLN 40 HE21 0.21 -0.03 0.01 -0.04 6.97 7.12 1ns1A9 GLN 40 HE22 0.25 0.03 0.00 -0.04 7.69 7.94 1ns1A9 LYS 41 H 0.07 0.46 0.03 -0.55 8.42 8.42 1ns1A9 LYS 41 HA -0.01 0.03 0.40 -0.75 4.32 3.99 1ns1A9 LYS 41 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 1ns1A9 LYS 41 HB3 0.02 0.06 0.00 -0.04 1.79 1.83 1ns1A9 LYS 41 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1ns1A9 LYS 41 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1ns1A9 LYS 41 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1ns1A9 LYS 41 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1ns1A9 LYS 41 HE2 0.00 0.02 -0.12 -0.04 2.99 2.86 1ns1A9 LYS 41 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1ns1A9 SER 42 H 0.02 0.42 -0.34 -0.55 8.46 8.01 1ns1A9 SER 42 HA -0.01 0.03 0.41 -0.75 4.49 4.16 1ns1A9 SER 42 HB2 0.01 0.25 0.18 -0.04 3.95 4.36 1ns1A9 SER 42 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 1ns1A9 LEU 43 H -0.08 0.61 -0.24 -0.55 8.37 8.12 1ns1A9 LEU 43 HA -0.22 -0.03 0.48 -0.75 4.35 3.83 1ns1A9 LEU 43 HB2 -0.29 0.25 0.22 -0.04 1.64 1.78 1ns1A9 LEU 43 HB3 -0.51 0.06 0.26 -0.04 1.64 1.40 1ns1A9 LEU 43 HG -0.38 -0.15 -0.04 -0.04 1.64 1.03 1ns1A9 LEU 43 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.61 1ns1A9 LEU 43 HD23 -0.99 -0.00 0.03 -0.04 0.89 -0.12 1ns1A9 ARG 44 H -0.19 0.79 0.10 -0.55 8.46 8.60 1ns1A9 ARG 44 HA -0.15 -0.09 0.34 -0.75 4.34 3.69 1ns1A9 ARG 44 HB2 -0.11 0.05 0.12 -0.04 1.90 1.92 1ns1A9 ARG 44 HB3 -0.06 0.12 0.08 -0.04 1.80 1.90 1ns1A9 ARG 44 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.56 1ns1A9 ARG 44 HG3 -0.06 -0.08 0.05 -0.04 1.67 1.54 1ns1A9 ARG 44 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.12 1ns1A9 ARG 44 HD3 -0.10 -0.03 0.03 -0.04 3.22 3.08 1ns1A9 GLY 45 H -0.05 0.46 -0.51 -0.55 8.43 7.79 1ns1A9 GLY 45 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.89 1ns1A9 GLY 45 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 1ns1A9 ARG 46 H -0.05 0.58 0.05 -0.55 8.46 8.48 1ns1A9 ARG 46 HA 0.14 0.00 0.41 -0.75 4.34 4.14 1ns1A9 ARG 46 HB2 -0.22 0.06 0.32 -0.04 1.90 2.01 1ns1A9 ARG 46 HB3 -0.35 -0.10 0.02 -0.04 1.80 1.33 1ns1A9 ARG 46 HG2 0.08 -0.05 0.05 -0.04 1.67 1.72 1ns1A9 ARG 46 HG3 -0.05 0.21 0.10 -0.04 1.67 1.90 1ns1A9 ARG 46 HD2 -0.11 0.01 -0.03 -0.04 3.22 3.04 1ns1A9 ARG 46 HD3 -0.45 -0.05 0.00 -0.04 3.22 2.68 1ns1A9 GLY 47 H -0.10 0.59 0.06 -0.55 8.43 8.43 1ns1A9 GLY 47 HA2 0.31 -0.10 0.33 -0.51 4.01 4.03 1ns1A9 GLY 47 HA3 -0.00 -0.02 0.25 -0.51 4.01 3.73 1ns1A9 SER 48 H -0.01 0.50 -0.09 -0.55 8.46 8.31 1ns1A9 SER 48 HA 0.01 -0.09 0.31 -0.75 4.49 3.96 1ns1A9 SER 48 HB2 -0.02 -0.05 0.15 -0.04 3.95 4.00 1ns1A9 SER 48 HB3 -0.00 0.10 0.20 -0.04 3.93 4.19 1ns1A9 THR 49 H 0.04 0.68 -0.13 -0.55 8.28 8.33 1ns1A9 THR 49 HA 0.02 -0.07 0.35 -0.75 4.39 3.94 1ns1A9 THR 49 HB 0.09 0.23 0.33 -0.04 4.32 4.93 1ns1A9 THR 49 HG23 0.03 -0.06 -0.09 -0.04 1.22 1.07 1ns1A9 LEU 50 H 0.10 0.52 -0.04 -0.55 8.37 8.39 1ns1A9 LEU 50 HA -0.07 -0.01 0.46 -0.75 4.35 3.98 1ns1A9 LEU 50 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 1ns1A9 LEU 50 HB3 -0.04 -0.23 0.09 -0.04 1.64 1.42 1ns1A9 LEU 50 HG -0.33 0.01 0.02 -0.04 1.64 1.30 1ns1A9 LEU 50 HD13 -1.14 -0.04 -0.03 -0.04 0.93 -0.32 1ns1A9 LEU 50 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.68 1ns1A9 GLY 51 H 0.05 0.72 0.14 -0.55 8.43 8.79 1ns1A9 GLY 51 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1ns1A9 GLY 51 HA3 -0.00 0.16 0.71 -0.51 4.01 4.37 1ns1A9 LEU 52 H 0.04 0.02 -0.03 -0.55 8.37 7.86 1ns1A9 LEU 52 HA 0.01 0.21 0.51 -0.75 4.35 4.33 1ns1A9 LEU 52 HB2 0.09 -0.11 0.14 -0.04 1.64 1.71 1ns1A9 LEU 52 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1ns1A9 LEU 52 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 1ns1A9 LEU 52 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1ns1A9 LEU 52 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.74 1ns1A9 ASN 53 H 0.06 0.08 -0.06 -0.55 8.53 8.06 1ns1A9 ASN 53 HA 0.01 0.15 0.41 -0.75 4.76 4.57 1ns1A9 ASN 53 HB2 0.01 0.11 -0.30 -0.04 2.88 2.66 1ns1A9 ASN 53 HB3 0.01 -0.40 0.15 -0.04 2.79 2.52 1ns1A9 ASN 53 HD21 0.00 -0.25 0.02 -0.04 7.03 6.77 1ns1A9 ASN 53 HD22 -0.00 0.11 0.05 -0.04 7.74 7.85 1ns1A9 ILE 54 H -0.01 0.28 0.06 -0.55 8.25 8.03 1ns1A9 ILE 54 HA -0.00 0.04 0.35 -0.75 4.18 3.81 1ns1A9 ILE 54 HB -0.06 0.00 0.13 -0.04 1.89 1.92 1ns1A9 ILE 54 HG12 -0.30 0.09 0.01 -0.04 1.49 1.24 1ns1A9 ILE 54 HG13 -0.21 0.01 0.05 -0.04 1.21 1.02 1ns1A9 ILE 54 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.76 1ns1A9 ILE 54 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.75 1ns1A9 GLU 55 H 0.03 0.06 -0.37 -0.55 8.60 7.77 1ns1A9 GLU 55 HA 0.10 0.11 0.37 -0.75 4.29 4.11 1ns1A9 GLU 55 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 1ns1A9 GLU 55 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 1ns1A9 GLU 55 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1ns1A9 GLU 55 HG3 0.12 0.00 -0.01 -0.04 2.34 2.41 1ns1A9 ALA 56 H 0.01 0.04 -0.06 -0.55 8.40 7.83 1ns1A9 ALA 56 HA 0.02 0.06 0.37 -0.75 4.34 4.03 1ns1A9 ALA 56 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1ns1A9 ALA 57 H 0.06 0.57 -0.08 -0.55 8.40 8.40 1ns1A9 ALA 57 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 1ns1A9 ALA 57 HB3 0.11 -0.01 0.01 -0.04 1.41 1.48 1ns1A9 THR 58 H 0.06 0.61 0.02 -0.55 8.28 8.42 1ns1A9 THR 58 HA 0.09 0.00 0.41 -0.75 4.39 4.14 1ns1A9 THR 58 HB 0.02 0.13 0.14 -0.04 4.32 4.57 1ns1A9 THR 58 HG23 -0.55 -0.01 -0.13 -0.04 1.22 0.49 1ns1A9 HIS 59 H 0.12 0.45 -0.65 -0.55 8.41 7.79 1ns1A9 HIS 59 HA -0.01 -0.01 0.46 -0.75 4.63 4.31 1ns1A9 HIS 59 HB2 -0.00 0.11 0.17 -0.04 3.26 3.50 1ns1A9 HIS 59 HB3 -0.00 -0.05 0.22 -0.04 3.20 3.33 1ns1A9 HIS 59 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 1ns1A9 HIS 59 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1ns1A9 VAL 60 H 0.09 0.56 0.21 -0.55 8.24 8.55 1ns1A9 VAL 60 HA -0.06 0.02 0.40 -0.75 4.13 3.75 1ns1A9 VAL 60 HB 0.03 0.09 0.20 -0.04 2.12 2.40 1ns1A9 VAL 60 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1ns1A9 VAL 60 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1ns1A9 GLY 61 H 0.00 0.73 -0.20 -0.55 8.43 8.41 1ns1A9 GLY 61 HA2 -0.08 -0.03 0.31 -0.51 4.01 3.70 1ns1A9 GLY 61 HA3 -0.03 0.12 0.01 -0.51 4.01 3.60 1ns1A9 LYS 62 H -0.13 0.68 -0.11 -0.55 8.42 8.30 1ns1A9 LYS 62 HA -1.52 -0.05 0.43 -0.75 4.32 2.42 1ns1A9 LYS 62 HB2 0.27 -0.06 0.18 -0.04 1.87 2.21 1ns1A9 LYS 62 HB3 -0.07 0.28 0.32 -0.04 1.79 2.28 1ns1A9 LYS 62 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 1ns1A9 LYS 62 HG3 -0.15 0.02 -0.32 -0.04 1.46 0.97 1ns1A9 LYS 62 HD2 -0.22 -0.06 0.17 -0.04 1.69 1.55 1ns1A9 LYS 62 HD3 0.19 0.01 0.03 -0.04 1.68 1.87 1ns1A9 LYS 62 HE2 -0.11 0.03 -0.14 -0.04 2.99 2.73 1ns1A9 LYS 62 HE3 -0.10 -0.11 0.12 -0.04 2.99 2.85 1ns1A9 GLN 63 H -0.21 0.41 -0.39 -0.55 8.47 7.73 1ns1A9 GLN 63 HA -0.15 0.03 0.51 -0.75 4.36 4.00 1ns1A9 GLN 63 HB2 -0.13 0.13 0.21 -0.04 2.15 2.32 1ns1A9 GLN 63 HB3 -0.10 -0.04 -0.02 -0.04 2.02 1.83 1ns1A9 GLN 63 HG2 -0.10 -0.02 0.00 -0.04 2.40 2.24 1ns1A9 GLN 63 HG3 -0.11 -0.02 0.04 -0.04 2.39 2.26 1ns1A9 GLN 63 HE21 -0.32 -0.01 -0.06 -0.04 6.97 6.55 1ns1A9 GLN 63 HE22 -0.14 -0.01 -0.05 -0.04 7.69 7.45 1ns1A9 ILE 64 H -0.17 0.49 0.01 -0.55 8.25 8.03 1ns1A9 ILE 64 HA -0.09 0.03 0.43 -0.75 4.18 3.80 1ns1A9 ILE 64 HB -0.10 0.07 0.20 -0.04 1.89 2.01 1ns1A9 ILE 64 HG12 -0.05 0.00 0.04 -0.04 1.49 1.44 1ns1A9 ILE 64 HG13 -0.03 -0.06 0.01 -0.04 1.21 1.09 1ns1A9 ILE 64 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.72 1ns1A9 ILE 64 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.81 1ns1A9 VAL 65 H -0.34 0.60 -0.09 -0.55 8.24 7.86 1ns1A9 VAL 65 HA -0.12 0.04 0.46 -0.75 4.13 3.76 1ns1A9 VAL 65 HB -0.69 0.12 0.16 -0.04 2.12 1.67 1ns1A9 VAL 65 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1ns1A9 VAL 65 HG23 -0.27 0.02 0.01 -0.04 0.95 0.67 1ns1A9 GLU 66 H -0.22 0.57 -0.07 -0.55 8.60 8.33 1ns1A9 GLU 66 HA -0.05 0.02 0.40 -0.75 4.29 3.89 1ns1A9 GLU 66 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.07 1ns1A9 GLU 66 HB3 -0.12 0.26 0.25 -0.04 1.99 2.34 1ns1A9 GLU 66 HG2 -0.08 0.21 -0.10 -0.04 2.34 2.33 1ns1A9 GLU 66 HG3 -0.05 -0.08 -0.27 -0.04 2.34 1.91 1ns1A9 LYS 67 H -0.09 0.36 -0.61 -0.55 8.42 7.52 1ns1A9 LYS 67 HA -0.04 0.02 0.47 -0.75 4.32 4.01 1ns1A9 LYS 67 HB2 -0.05 0.00 0.09 -0.04 1.87 1.87 1ns1A9 LYS 67 HB3 -0.06 0.21 0.20 -0.04 1.79 2.10 1ns1A9 LYS 67 HG2 -0.03 0.01 -0.23 -0.04 1.46 1.16 1ns1A9 LYS 67 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 1ns1A9 LYS 67 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1ns1A9 LYS 67 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1ns1A9 LYS 67 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1ns1A9 LYS 67 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1ns1A9 ILE 68 H -0.05 0.40 -0.11 -0.55 8.25 7.93 1ns1A9 ILE 68 HA -0.02 0.06 0.54 -0.75 4.18 4.00 1ns1A9 ILE 68 HB -0.04 0.10 0.23 -0.04 1.89 2.15 1ns1A9 ILE 68 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.46 1ns1A9 ILE 68 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 1ns1A9 ILE 68 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1ns1A9 ILE 68 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1ns1A9 LEU 69 H -0.03 0.43 -0.18 -0.55 8.37 8.04 1ns1A9 LEU 69 HA -0.00 0.24 0.44 -0.75 4.35 4.27 1ns1A9 LEU 69 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1ns1A9 LEU 69 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1ns1A9 LEU 69 HG -0.01 0.12 -0.14 -0.04 1.64 1.57 1ns1A9 LEU 69 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1ns1A9 LEU 69 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1ns1A9 LYS 70 H -0.02 0.54 -0.19 -0.55 8.42 8.19 1ns1A9 LYS 70 HA -0.01 -0.01 0.31 -0.75 4.32 3.86 1ns1A9 LYS 70 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.82 1ns1A9 LYS 70 HB3 -0.02 0.12 0.15 -0.04 1.79 1.99 1ns1A9 LYS 70 HG2 -0.02 -0.05 0.17 -0.04 1.46 1.51 1ns1A9 LYS 70 HG3 -0.02 0.10 -0.10 -0.04 1.46 1.40 1ns1A9 LYS 70 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.55 1ns1A9 LYS 70 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1ns1A9 LYS 70 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.81 1ns1A9 LYS 70 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.81 1ns1A9 GLU 71 H -0.01 0.18 -0.85 -0.55 8.60 7.36 1ns1A9 GLU 71 HA -0.01 0.05 0.54 -0.75 4.29 4.12 1ns1A9 GLU 71 HB2 -0.01 0.06 -0.02 -0.04 2.09 2.09 1ns1A9 GLU 71 HB3 -0.01 -0.09 0.10 -0.04 1.99 1.95 1ns1A9 GLU 71 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1ns1A9 GLU 71 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.41 1ns1A9 GLU 72 H -0.00 0.39 -0.52 -0.55 8.60 7.92 1ns1A9 GLU 72 HA 0.00 -0.03 0.47 -0.75 4.29 3.98 1ns1A9 GLU 72 HB2 0.00 -0.08 0.05 -0.04 2.09 2.03 1ns1A9 GLU 72 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 1ns1A9 GLU 72 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.09 1ns1A9 GLU 72 HG3 0.00 0.17 0.16 -0.04 2.34 2.63 1ns1A9 SER 73 H 0.00 0.10 -0.02 -0.55 8.46 7.99 1ns1A9 SER 73 HA 0.00 0.11 0.17 -0.75 4.49 4.01 1ns1A9 SER 73 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 1ns1A9 SER 73 HB3 0.00 0.03 0.07 -0.04 3.93 3.99