============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 15 1.040 1.543 15.829 0.382 -99.200 -91.000 TRP6 15 1.020 3.047 15.035 -1.253 -99.200 -91.000 TRP 40 1.040 2.388 10.949 1.662 -99.200 -91.000 TRP6 40 1.020 2.723 11.092 -0.669 -99.200 -91.000 HIS 41 0.900 4.374 3.366 5.745 -99.200 -91.000 HIS 42 0.900 10.629 6.203 5.235 -99.200 -91.000 PHE 58 1.000 2.373 0.029 0.187 -99.200 -91.000 PHE 61 1.000 3.334 -4.858 7.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA9 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 1weeA9 GLY 1 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.58 1weeA9 SER 2 H -0.00 0.11 0.03 -0.55 8.46 8.05 1weeA9 SER 2 HA -0.00 0.19 0.86 -0.75 4.49 4.78 1weeA9 SER 2 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1weeA9 SER 2 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.05 1weeA9 SER 3 H -0.00 0.41 0.08 -0.55 8.46 8.40 1weeA9 SER 3 HA -0.00 0.05 0.47 -0.75 4.49 4.25 1weeA9 SER 3 HB2 -0.00 0.09 -0.33 -0.04 3.95 3.67 1weeA9 SER 3 HB3 -0.00 0.01 -0.14 -0.04 3.93 3.76 1weeA9 GLY 4 H -0.00 0.16 -0.03 -0.55 8.43 8.02 1weeA9 GLY 4 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1weeA9 GLY 4 HA3 -0.00 0.07 0.51 -0.51 4.01 4.08 1weeA9 SER 5 H -0.00 0.20 0.00 -0.55 8.46 8.12 1weeA9 SER 5 HA -0.00 0.21 0.95 -0.75 4.49 4.90 1weeA9 SER 5 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1weeA9 SER 5 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1weeA9 SER 6 H -0.00 0.28 -0.04 -0.55 8.46 8.15 1weeA9 SER 6 HA -0.00 0.12 0.95 -0.75 4.49 4.80 1weeA9 SER 6 HB2 -0.00 -0.11 -0.15 -0.04 3.95 3.65 1weeA9 SER 6 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 1weeA9 GLY 7 H -0.00 0.10 0.05 -0.55 8.43 8.03 1weeA9 GLY 7 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 1weeA9 GLY 7 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.85 1weeA9 MET 8 H 0.00 0.02 0.12 -0.55 8.47 8.06 1weeA9 MET 8 HA 0.00 0.11 0.39 -0.75 4.52 4.27 1weeA9 MET 8 HB2 0.00 -0.01 0.07 -0.04 2.15 2.18 1weeA9 MET 8 HB3 0.00 0.00 0.11 -0.04 2.03 2.10 1weeA9 MET 8 HG2 0.00 0.01 -0.03 -0.04 2.63 2.58 1weeA9 MET 8 HG3 0.00 -0.05 -0.03 -0.04 2.56 2.44 1weeA9 MET 8 HE3 -0.00 0.01 -0.13 -0.04 2.10 1.94 1weeA9 GLU 9 H 0.00 0.15 0.07 -0.55 8.60 8.28 1weeA9 GLU 9 HA -0.00 0.16 0.83 -0.75 4.29 4.53 1weeA9 GLU 9 HB2 -0.00 0.11 -0.15 -0.04 2.09 2.01 1weeA9 GLU 9 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 1weeA9 GLU 9 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1weeA9 GLU 9 HG3 -0.00 -0.02 -0.19 -0.04 2.34 2.09 1weeA9 ARG 10 H -0.00 0.29 0.10 -0.55 8.46 8.29 1weeA9 ARG 10 HA 0.00 0.16 0.73 -0.75 4.34 4.48 1weeA9 ARG 10 HB2 0.00 -0.03 -0.13 -0.04 1.90 1.70 1weeA9 ARG 10 HB3 0.01 0.02 -0.13 -0.04 1.80 1.65 1weeA9 ARG 10 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1weeA9 ARG 10 HG3 0.01 0.14 -0.22 -0.04 1.67 1.56 1weeA9 ARG 10 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1weeA9 ARG 10 HD3 0.01 -0.05 -0.13 -0.04 3.22 3.01 1weeA9 GLY 11 H 0.00 0.16 0.04 -0.55 8.43 8.08 1weeA9 GLY 11 HA2 -0.02 0.24 0.96 -0.51 4.01 4.68 1weeA9 GLY 11 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1weeA9 VAL 12 H 0.00 0.18 0.18 -0.55 8.24 8.06 1weeA9 VAL 12 HA -0.02 0.14 0.94 -0.75 4.13 4.43 1weeA9 VAL 12 HB 0.02 0.15 0.19 -0.04 2.12 2.44 1weeA9 VAL 12 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1weeA9 VAL 12 HG23 -0.10 0.00 0.02 -0.04 0.95 0.83 1weeA9 ASP 13 H 0.04 -0.02 0.17 -0.55 8.40 8.04 1weeA9 ASP 13 HA 0.07 0.27 0.87 -0.75 4.63 5.09 1weeA9 ASP 13 HB2 0.05 0.06 0.00 -0.04 2.71 2.79 1weeA9 ASP 13 HB3 0.04 0.01 -0.13 -0.04 2.70 2.58 1weeA9 ASN 14 H 0.11 -0.02 0.15 -0.55 8.53 8.23 1weeA9 ASN 14 HA 0.19 0.14 0.43 -0.75 4.76 4.76 1weeA9 ASN 14 HB2 0.26 -0.10 0.18 -0.04 2.88 3.18 1weeA9 ASN 14 HB3 0.46 0.06 0.01 -0.04 2.79 3.28 1weeA9 ASN 14 HD21 0.17 0.03 0.04 -0.04 7.03 7.23 1weeA9 ASN 14 HD22 0.10 0.02 0.02 -0.04 7.74 7.84 1weeA9 TRP 15 H 0.42 -0.02 -0.08 -0.55 7.97 7.74 1weeA9 TRP 15 HA 0.47 0.18 0.67 -0.75 4.62 5.18 1weeA9 TRP 15 HB2 -0.22 -0.06 0.12 -0.04 3.23 3.03 1weeA9 TRP 15 HB3 -0.72 0.00 -0.09 -0.04 3.23 2.37 1weeA9 TRP 15 HD1 0.07 -0.19 -0.26 -0.04 7.22 6.80 1weeA9 TRP 15 HE1 0.05 0.04 -0.05 -0.04 10.20 10.20 1weeA9 TRP 15 HE3 -2.14 -0.05 -0.10 -0.04 7.59 5.26 1weeA9 TRP 15 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 1weeA9 TRP 15 HZ3 -0.91 -0.00 -0.06 -0.04 7.13 6.12 1weeA9 TRP 15 HH2 -0.08 0.03 -0.03 -0.04 7.19 7.07 1weeA9 LYS 16 H 0.41 0.30 0.08 -0.55 8.42 8.66 1weeA9 LYS 16 HA 0.21 0.13 0.33 -0.75 4.32 4.23 1weeA9 LYS 16 HB2 0.16 0.25 0.35 -0.04 1.87 2.59 1weeA9 LYS 16 HB3 0.14 -0.09 0.17 -0.04 1.79 1.97 1weeA9 LYS 16 HG2 0.14 0.10 0.01 -0.04 1.46 1.66 1weeA9 LYS 16 HG3 0.08 0.04 0.07 -0.04 1.46 1.61 1weeA9 LYS 16 HD2 0.09 -0.07 -0.02 -0.04 1.69 1.65 1weeA9 LYS 16 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 1weeA9 LYS 16 HE2 0.06 0.05 0.01 -0.04 2.99 3.07 1weeA9 LYS 16 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1weeA9 VAL 17 H 0.21 0.50 0.37 -0.55 8.24 8.76 1weeA9 VAL 17 HA 0.30 -0.06 0.63 -0.75 4.13 4.25 1weeA9 VAL 17 HB 0.05 0.28 0.17 -0.04 2.12 2.58 1weeA9 VAL 17 HG13 0.03 -0.05 -0.51 -0.04 0.97 0.40 1weeA9 VAL 17 HG23 -0.05 -0.00 -0.14 -0.04 0.95 0.72 1weeA9 ASP 18 H 0.01 0.37 0.20 -0.55 8.40 8.43 1weeA9 ASP 18 HA -0.02 0.29 0.56 -0.75 4.63 4.70 1weeA9 ASP 18 HB2 0.05 0.13 -0.37 -0.04 2.71 2.48 1weeA9 ASP 18 HB3 0.03 -0.10 -0.05 -0.04 2.70 2.55 1weeA9 CYS 19 H -0.07 0.41 0.25 -0.55 8.50 8.54 1weeA9 CYS 19 HA -0.46 0.18 0.88 -0.75 4.58 4.43 1weeA9 CYS 19 HB2 -0.59 0.10 -0.05 -0.04 2.97 2.39 1weeA9 CYS 19 HB3 0.03 -0.10 0.11 -0.04 2.97 2.97 1weeA9 LYS 20 H 0.15 0.17 0.16 -0.55 8.42 8.35 1weeA9 LYS 20 HA 0.04 0.12 0.35 -0.75 4.32 4.08 1weeA9 LYS 20 HB2 0.01 0.09 0.06 -0.04 1.87 1.99 1weeA9 LYS 20 HB3 0.05 -0.01 0.15 -0.04 1.79 1.94 1weeA9 LYS 20 HG2 0.14 -0.09 0.10 -0.04 1.46 1.58 1weeA9 LYS 20 HG3 0.08 0.06 -0.10 -0.04 1.46 1.46 1weeA9 LYS 20 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 1weeA9 LYS 20 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 1weeA9 LYS 20 HE2 0.09 -0.05 -0.02 -0.04 2.99 2.98 1weeA9 LYS 20 HE3 0.03 0.03 -0.04 -0.04 2.99 2.98 1weeA9 CYS 21 H 0.11 -0.06 -0.37 -0.55 8.50 7.64 1weeA9 CYS 21 HA 0.05 0.08 0.33 -0.75 4.58 4.30 1weeA9 CYS 21 HB2 0.20 -0.14 0.03 -0.04 2.97 3.02 1weeA9 CYS 21 HB3 0.04 0.08 -0.03 -0.04 2.97 3.02 1weeA9 GLY 22 H 0.08 0.08 -0.15 -0.55 8.43 7.89 1weeA9 GLY 22 HA2 0.03 0.07 0.25 -0.51 4.01 3.86 1weeA9 GLY 22 HA3 0.03 0.21 0.94 -0.51 4.01 4.67 1weeA9 THR 23 H 0.09 -0.01 0.22 -0.55 8.28 8.03 1weeA9 THR 23 HA 0.06 0.22 0.89 -0.75 4.39 4.80 1weeA9 THR 23 HB 0.20 -0.10 0.04 -0.04 4.32 4.41 1weeA9 THR 23 HG23 0.14 -0.07 -0.06 -0.04 1.22 1.18 1weeA9 LYS 24 H 0.03 0.04 0.18 -0.55 8.42 8.12 1weeA9 LYS 24 HA 0.03 0.32 0.98 -0.75 4.32 4.89 1weeA9 LYS 24 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1weeA9 LYS 24 HB3 0.02 0.05 -0.06 -0.04 1.79 1.76 1weeA9 LYS 24 HG2 0.01 -0.10 0.15 -0.04 1.46 1.49 1weeA9 LYS 24 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1weeA9 LYS 24 HD2 0.01 0.05 -0.03 -0.04 1.69 1.67 1weeA9 LYS 24 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1weeA9 LYS 24 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1weeA9 LYS 24 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 1weeA9 ASP 25 H 0.01 -0.02 0.16 -0.55 8.40 8.00 1weeA9 ASP 25 HA -0.02 0.24 0.92 -0.75 4.63 5.01 1weeA9 ASP 25 HB2 -0.05 -0.04 0.13 -0.04 2.71 2.71 1weeA9 ASP 25 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 1weeA9 ASP 26 H -0.09 0.14 0.08 -0.55 8.40 7.98 1weeA9 ASP 26 HA -0.05 -0.04 0.32 -0.75 4.63 4.11 1weeA9 ASP 26 HB2 -0.19 -0.01 0.10 -0.04 2.71 2.56 1weeA9 ASP 26 HB3 -0.12 0.06 0.10 -0.04 2.70 2.70 1weeA9 ASP 27 H 0.04 0.05 0.19 -0.55 8.40 8.14 1weeA9 ASP 27 HA -0.01 0.20 0.67 -0.75 4.63 4.74 1weeA9 ASP 27 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 1weeA9 ASP 27 HB3 0.02 -0.21 0.16 -0.04 2.70 2.63 1weeA9 GLY 28 H 0.04 0.02 0.08 -0.55 8.43 8.02 1weeA9 GLY 28 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1weeA9 GLY 28 HA3 -0.01 0.15 0.42 -0.51 4.01 4.07 1weeA9 GLU 29 H 0.03 0.01 0.10 -0.55 8.60 8.20 1weeA9 GLU 29 HA 0.04 0.11 0.56 -0.75 4.29 4.25 1weeA9 GLU 29 HB2 0.08 -0.06 0.13 -0.04 2.09 2.20 1weeA9 GLU 29 HB3 0.07 -0.01 0.07 -0.04 1.99 2.07 1weeA9 GLU 29 HG2 -0.05 0.04 0.02 -0.04 2.34 2.30 1weeA9 GLU 29 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.33 1weeA9 ARG 30 H 0.06 0.12 0.20 -0.55 8.46 8.29 1weeA9 ARG 30 HA 0.10 0.08 0.33 -0.75 4.34 4.09 1weeA9 ARG 30 HB2 0.06 0.08 0.15 -0.04 1.90 2.15 1weeA9 ARG 30 HB3 0.06 -0.10 0.09 -0.04 1.80 1.81 1weeA9 ARG 30 HG2 0.10 0.04 -0.14 -0.04 1.67 1.63 1weeA9 ARG 30 HG3 0.09 0.05 0.06 -0.04 1.67 1.84 1weeA9 ARG 30 HD2 0.04 -0.08 -0.11 -0.04 3.22 3.02 1weeA9 ARG 30 HD3 0.05 0.05 -0.08 -0.04 3.22 3.20 1weeA9 MET 31 H 0.20 0.25 0.21 -0.55 8.47 8.58 1weeA9 MET 31 HA 0.16 0.25 0.82 -0.75 4.52 4.99 1weeA9 MET 31 HB2 0.36 -0.00 -0.13 -0.04 2.15 2.34 1weeA9 MET 31 HB3 0.41 -0.16 -0.15 -0.04 2.03 2.09 1weeA9 MET 31 HG2 0.14 0.05 -0.49 -0.04 2.63 2.29 1weeA9 MET 31 HG3 0.17 0.22 -0.39 -0.04 2.56 2.51 1weeA9 MET 31 HE3 0.06 -0.02 -0.18 -0.04 2.10 1.92 1weeA9 LEU 32 H 0.14 0.16 0.27 -0.55 8.37 8.39 1weeA9 LEU 32 HA -0.05 0.14 0.74 -0.75 4.35 4.42 1weeA9 LEU 32 HB2 -0.13 0.10 0.02 -0.04 1.64 1.58 1weeA9 LEU 32 HB3 -0.04 -0.01 -0.25 -0.04 1.64 1.30 1weeA9 LEU 32 HG -0.23 0.04 -0.34 -0.04 1.64 1.08 1weeA9 LEU 32 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.60 1weeA9 LEU 32 HD23 -0.37 -0.04 0.06 -0.04 0.89 0.49 1weeA9 ALA 33 H -1.25 0.17 0.04 -0.55 8.40 6.80 1weeA9 ALA 33 HA -0.89 0.06 -0.00 -0.75 4.34 2.76 1weeA9 ALA 33 HB3 -1.11 0.04 -0.11 -0.04 1.41 0.19 1weeA9 CYS 34 H -0.18 0.20 0.33 -0.55 8.50 8.30 1weeA9 CYS 34 HA 0.12 0.23 0.59 -0.75 4.58 4.77 1weeA9 CYS 34 HB2 0.12 0.15 0.19 -0.04 2.97 3.39 1weeA9 CYS 34 HB3 -0.02 -0.33 0.41 -0.04 2.97 2.99 1weeA9 ASP 35 H -0.04 0.22 0.35 -0.55 8.40 8.38 1weeA9 ASP 35 HA -0.11 0.11 0.26 -0.75 4.63 4.13 1weeA9 ASP 35 HB2 -0.06 -0.04 0.24 -0.04 2.71 2.82 1weeA9 ASP 35 HB3 -0.07 -0.06 -0.01 -0.04 2.70 2.52 1weeA9 GLY 36 H -0.10 0.03 -0.39 -0.55 8.43 7.42 1weeA9 GLY 36 HA2 -0.08 0.10 0.33 -0.51 4.01 3.85 1weeA9 GLY 36 HA3 -0.10 -0.16 0.30 -0.51 4.01 3.55 1weeA9 CYS 37 H -0.07 -0.16 0.02 -0.55 8.50 7.75 1weeA9 CYS 37 HA -0.04 0.25 0.87 -0.75 4.58 4.91 1weeA9 CYS 37 HB2 -0.01 0.09 -0.04 -0.04 2.97 2.96 1weeA9 CYS 37 HB3 -0.02 -0.01 0.01 -0.04 2.97 2.91 1weeA9 GLY 38 H -0.07 -0.22 0.20 -0.55 8.43 7.80 1weeA9 GLY 38 HA2 -0.20 0.00 0.13 -0.51 4.01 3.43 1weeA9 GLY 38 HA3 -0.11 0.27 0.94 -0.51 4.01 4.60 1weeA9 VAL 39 H -0.09 -0.07 0.35 -0.55 8.24 7.88 1weeA9 VAL 39 HA 0.04 0.45 1.08 -0.75 4.13 4.94 1weeA9 VAL 39 HB 0.19 -0.16 0.14 -0.04 2.12 2.24 1weeA9 VAL 39 HG13 0.21 0.02 0.05 -0.04 0.97 1.21 1weeA9 VAL 39 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 1weeA9 TRP 40 H 0.32 0.67 0.18 -0.55 7.97 8.60 1weeA9 TRP 40 HA 0.04 0.16 0.31 -0.75 4.62 4.38 1weeA9 TRP 40 HB2 0.04 -0.03 -0.04 -0.04 3.23 3.16 1weeA9 TRP 40 HB3 0.05 -0.04 -0.20 -0.04 3.23 3.00 1weeA9 TRP 40 HD1 0.10 0.11 -0.82 -0.04 7.22 6.57 1weeA9 TRP 40 HE1 -0.20 -0.01 -0.08 -0.04 10.20 9.87 1weeA9 TRP 40 HE3 0.05 -0.11 -0.66 -0.04 7.59 6.83 1weeA9 TRP 40 HZ2 -1.87 0.06 -0.07 -0.04 7.44 5.51 1weeA9 TRP 40 HZ3 -0.04 0.18 -0.05 -0.04 7.13 7.18 1weeA9 TRP 40 HH2 -0.80 0.06 -0.03 -0.04 7.19 6.38 1weeA9 HIS 41 H 0.17 0.21 0.29 -0.55 8.41 8.54 1weeA9 HIS 41 HA -0.16 0.16 0.87 -0.75 4.63 4.75 1weeA9 HIS 41 HB2 -0.02 0.08 0.07 -0.04 3.26 3.35 1weeA9 HIS 41 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.07 1weeA9 HIS 41 HD2 0.08 0.00 -0.49 -0.04 6.97 6.52 1weeA9 HIS 41 HE1 0.10 -0.14 0.12 -0.04 7.75 7.79 1weeA9 HIS 42 H -0.46 0.12 0.08 -0.55 8.41 7.61 1weeA9 HIS 42 HA 0.08 0.47 0.49 -0.75 4.63 4.91 1weeA9 HIS 42 HB2 0.06 -0.07 0.23 -0.04 3.26 3.44 1weeA9 HIS 42 HB3 0.04 0.03 0.10 -0.04 3.20 3.32 1weeA9 HIS 42 HD2 0.04 0.12 -0.02 -0.04 6.97 7.07 1weeA9 HIS 42 HE1 -0.00 -0.07 0.01 -0.04 7.75 7.64 1weeA9 THR 43 H 0.07 0.49 0.40 -0.55 8.28 8.69 1weeA9 THR 43 HA -0.08 0.03 0.28 -0.75 4.39 3.86 1weeA9 THR 43 HB -0.04 0.06 -0.08 -0.04 4.32 4.22 1weeA9 THR 43 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.08 1weeA9 ARG 44 H 0.07 0.10 -0.28 -0.55 8.46 7.79 1weeA9 ARG 44 HA 0.03 0.23 0.40 -0.75 4.34 4.24 1weeA9 ARG 44 HB2 0.06 -0.08 0.03 -0.04 1.90 1.87 1weeA9 ARG 44 HB3 0.03 0.05 0.01 -0.04 1.80 1.86 1weeA9 ARG 44 HG2 0.04 -0.05 0.07 -0.04 1.67 1.70 1weeA9 ARG 44 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1weeA9 ARG 44 HD2 0.02 0.08 0.11 -0.04 3.22 3.40 1weeA9 ARG 44 HD3 0.02 -0.02 0.07 -0.04 3.22 3.25 1weeA9 CYS 45 H 0.12 0.28 -0.24 -0.55 8.50 8.11 1weeA9 CYS 45 HA 0.07 0.11 0.53 -0.75 4.58 4.54 1weeA9 CYS 45 HB2 0.11 0.00 0.07 -0.04 2.97 3.12 1weeA9 CYS 45 HB3 0.12 -0.10 0.11 -0.04 2.97 3.06 1weeA9 ILE 46 H 0.09 0.41 -0.13 -0.55 8.25 8.07 1weeA9 ILE 46 HA 0.16 -0.05 0.35 -0.75 4.18 3.89 1weeA9 ILE 46 HB -0.06 0.05 0.10 -0.04 1.89 1.95 1weeA9 ILE 46 HG12 0.13 -0.08 -0.15 -0.04 1.49 1.36 1weeA9 ILE 46 HG13 0.05 0.10 -0.74 -0.04 1.21 0.58 1weeA9 ILE 46 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 1weeA9 ILE 46 HD13 -0.39 0.03 -0.16 -0.04 0.88 0.32 1weeA9 GLY 47 H 0.03 0.40 -0.04 -0.55 8.43 8.28 1weeA9 GLY 47 HA2 0.05 0.06 0.16 -0.51 4.01 3.77 1weeA9 GLY 47 HA3 0.06 0.12 0.73 -0.51 4.01 4.41 1weeA9 ILE 48 H 0.02 0.29 0.06 -0.55 8.25 8.07 1weeA9 ILE 48 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1weeA9 ILE 48 HB -0.02 -0.12 -0.11 -0.04 1.89 1.60 1weeA9 ILE 48 HG12 0.00 0.17 -0.19 -0.04 1.49 1.43 1weeA9 ILE 48 HG13 -0.03 -0.11 -0.38 -0.04 1.21 0.64 1weeA9 ILE 48 HG23 -0.00 0.04 -0.32 -0.04 0.93 0.61 1weeA9 ILE 48 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 1weeA9 ASN 49 H 0.01 0.18 0.08 -0.55 8.53 8.25 1weeA9 ASN 49 HA 0.02 0.14 0.77 -0.75 4.76 4.93 1weeA9 ASN 49 HB2 0.01 0.08 0.04 -0.04 2.88 2.98 1weeA9 ASN 49 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 1weeA9 ASN 49 HD21 0.01 0.05 -0.00 -0.04 7.03 7.05 1weeA9 ASN 49 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1weeA9 ASN 50 H 0.01 0.15 0.14 -0.55 8.53 8.29 1weeA9 ASN 50 HA 0.01 0.07 0.27 -0.75 4.76 4.36 1weeA9 ASN 50 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 1weeA9 ASN 50 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 1weeA9 ASN 50 HD21 0.02 -0.04 0.05 -0.04 7.03 7.01 1weeA9 ASN 50 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1weeA9 ALA 51 H 0.01 -0.10 -0.53 -0.55 8.40 7.23 1weeA9 ALA 51 HA 0.01 0.01 0.33 -0.75 4.34 3.93 1weeA9 ALA 51 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1weeA9 ASP 52 H 0.01 0.19 -0.08 -0.55 8.40 7.97 1weeA9 ASP 52 HA 0.01 0.03 0.51 -0.75 4.63 4.42 1weeA9 ASP 52 HB2 0.01 -0.09 0.11 -0.04 2.71 2.70 1weeA9 ASP 52 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1weeA9 ALA 53 H 0.01 0.03 0.12 -0.55 8.40 8.00 1weeA9 ALA 53 HA 0.01 0.23 0.74 -0.75 4.34 4.57 1weeA9 ALA 53 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 1weeA9 LEU 54 H 0.00 0.11 0.09 -0.55 8.37 8.02 1weeA9 LEU 54 HA -0.01 0.15 0.55 -0.75 4.35 4.28 1weeA9 LEU 54 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1weeA9 LEU 54 HB3 -0.02 0.08 -0.09 -0.04 1.64 1.57 1weeA9 LEU 54 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 1weeA9 LEU 54 HD13 0.03 0.00 -0.03 -0.04 0.93 0.88 1weeA9 LEU 54 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1weeA9 PRO 55 HA 0.01 0.02 0.41 -0.51 4.44 4.37 1weeA9 PRO 55 HB2 0.05 0.16 -0.04 -0.04 2.28 2.41 1weeA9 PRO 55 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1weeA9 PRO 55 HG2 0.06 -0.03 -0.07 -0.04 2.03 1.95 1weeA9 PRO 55 HG3 0.07 0.05 0.02 -0.04 2.03 2.12 1weeA9 PRO 55 HD2 -0.04 0.02 0.12 -0.04 3.68 3.75 1weeA9 PRO 55 HD3 -0.01 0.26 0.17 -0.04 3.65 4.03 1weeA9 SER 56 H -0.00 0.14 0.17 -0.55 8.46 8.23 1weeA9 SER 56 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1weeA9 SER 56 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1weeA9 SER 56 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 1weeA9 LYS 57 H 0.00 0.07 -0.42 -0.55 8.42 7.52 1weeA9 LYS 57 HA -0.01 0.16 0.85 -0.75 4.32 4.56 1weeA9 LYS 57 HB2 -0.04 -0.05 -0.04 -0.04 1.87 1.70 1weeA9 LYS 57 HB3 -0.03 0.07 -0.16 -0.04 1.79 1.63 1weeA9 LYS 57 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.33 1weeA9 LYS 57 HG3 -0.03 -0.01 -0.11 -0.04 1.46 1.26 1weeA9 LYS 57 HD2 -0.05 0.00 -0.09 -0.04 1.69 1.51 1weeA9 LYS 57 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.56 1weeA9 LYS 57 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1weeA9 LYS 57 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.83 1weeA9 PHE 58 H 0.05 0.12 0.15 -0.55 8.34 8.10 1weeA9 PHE 58 HA -0.08 0.18 0.86 -0.75 4.62 4.83 1weeA9 PHE 58 HB2 -0.07 0.12 -0.10 -0.04 3.15 3.06 1weeA9 PHE 58 HB3 -0.10 -0.01 0.02 -0.04 3.06 2.93 1weeA9 PHE 58 HD2 -0.10 -0.03 -0.08 -0.04 7.28 7.03 1weeA9 PHE 58 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.09 1weeA9 PHE 58 HZ -0.13 -0.07 -0.06 -0.04 7.32 7.02 1weeA9 LEU 59 H -0.55 0.26 0.12 -0.55 8.37 7.66 1weeA9 LEU 59 HA -0.36 -0.02 0.91 -0.75 4.35 4.13 1weeA9 LEU 59 HB2 -0.32 0.07 0.06 -0.04 1.64 1.41 1weeA9 LEU 59 HB3 -0.27 0.04 0.01 -0.04 1.64 1.38 1weeA9 LEU 59 HG -0.17 -0.05 -0.20 -0.04 1.64 1.18 1weeA9 LEU 59 HD13 -0.13 0.04 -0.08 -0.04 0.93 0.72 1weeA9 LEU 59 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.70 1weeA9 CYS 60 H -0.29 0.03 0.20 -0.55 8.50 7.89 1weeA9 CYS 60 HA -0.43 0.28 0.78 -0.75 4.58 4.47 1weeA9 CYS 60 HB2 -0.10 0.01 0.17 -0.04 2.97 3.01 1weeA9 CYS 60 HB3 -0.15 0.08 0.11 -0.04 2.97 2.97 1weeA9 PHE 61 H 0.14 0.19 0.17 -0.55 8.34 8.29 1weeA9 PHE 61 HA -0.08 0.15 0.37 -0.75 4.62 4.30 1weeA9 PHE 61 HB2 -0.03 -0.09 0.18 -0.04 3.15 3.18 1weeA9 PHE 61 HB3 -0.03 0.10 0.00 -0.04 3.06 3.09 1weeA9 PHE 61 HD2 -0.03 -0.04 0.08 -0.04 7.28 7.26 1weeA9 PHE 61 HE2 0.02 0.04 0.04 -0.04 7.38 7.43 1weeA9 PHE 61 HZ 0.02 0.07 0.04 -0.04 7.32 7.40 1weeA9 ARG 62 H 0.12 0.07 -0.09 -0.55 8.46 8.00 1weeA9 ARG 62 HA 0.05 0.13 0.33 -0.75 4.34 4.09 1weeA9 ARG 62 HB2 0.03 -0.11 0.07 -0.04 1.90 1.85 1weeA9 ARG 62 HB3 0.02 0.08 -0.06 -0.04 1.80 1.80 1weeA9 ARG 62 HG2 0.06 -0.04 0.05 -0.04 1.67 1.70 1weeA9 ARG 62 HG3 0.05 0.04 0.02 -0.04 1.67 1.73 1weeA9 ARG 62 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 1weeA9 ARG 62 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1weeA9 CYS 63 H -0.05 -0.01 -0.37 -0.55 8.50 7.53 1weeA9 CYS 63 HA -0.05 0.05 0.40 -0.75 4.58 4.22 1weeA9 CYS 63 HB2 -0.15 0.11 0.18 -0.04 2.97 3.07 1weeA9 CYS 63 HB3 -0.11 0.07 -0.03 -0.04 2.97 2.86 1weeA9 ILE 64 H -0.10 0.42 -0.14 -0.55 8.25 7.88 1weeA9 ILE 64 HA -0.09 -0.04 0.28 -0.75 4.18 3.57 1weeA9 ILE 64 HB -0.03 0.18 0.08 -0.04 1.89 2.08 1weeA9 ILE 64 HG12 -0.20 0.11 0.04 -0.04 1.49 1.40 1weeA9 ILE 64 HG13 -0.23 -0.07 0.01 -0.04 1.21 0.88 1weeA9 ILE 64 HG23 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1weeA9 ILE 64 HD13 -0.21 -0.02 -0.06 -0.04 0.88 0.54 1weeA9 GLU 65 H -0.02 0.22 -0.87 -0.55 8.60 7.38 1weeA9 GLU 65 HA -0.02 0.13 0.75 -0.75 4.29 4.40 1weeA9 GLU 65 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 1weeA9 GLU 65 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 1weeA9 GLU 65 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 1weeA9 GLU 65 HG3 0.00 0.02 -0.04 -0.04 2.34 2.29 1weeA9 LEU 66 H -0.02 0.20 0.20 -0.55 8.37 8.21 1weeA9 LEU 66 HA -0.02 0.00 0.36 -0.75 4.35 3.95 1weeA9 LEU 66 HB2 -0.03 -0.10 0.17 -0.04 1.64 1.64 1weeA9 LEU 66 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.57 1weeA9 LEU 66 HG -0.01 0.07 0.03 -0.04 1.64 1.69 1weeA9 LEU 66 HD13 -0.01 -0.05 -0.12 -0.04 0.93 0.71 1weeA9 LEU 66 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1weeA9 SER 67 H -0.04 0.59 -0.15 -0.55 8.46 8.31 1weeA9 SER 67 HA -0.04 -0.08 0.34 -0.75 4.49 3.96 1weeA9 SER 67 HB2 -0.05 -0.03 -0.07 -0.04 3.95 3.76 1weeA9 SER 67 HB3 -0.06 -0.12 -0.06 -0.04 3.93 3.64 1weeA9 GLY 68 H -0.03 0.02 0.20 -0.55 8.43 8.07 1weeA9 GLY 68 HA2 -0.02 0.15 0.42 -0.51 4.01 4.05 1weeA9 GLY 68 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.75 1weeA9 PRO 69 HA -0.02 -0.01 0.44 -0.51 4.44 4.34 1weeA9 PRO 69 HB2 -0.02 -0.20 0.01 -0.04 2.28 2.03 1weeA9 PRO 69 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1weeA9 PRO 69 HG2 -0.01 -0.04 0.13 -0.04 2.03 2.07 1weeA9 PRO 69 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 1weeA9 PRO 69 HD2 -0.02 0.03 0.21 -0.04 3.68 3.87 1weeA9 PRO 69 HD3 -0.02 0.40 0.26 -0.04 3.65 4.25 1weeA9 SER 70 H -0.02 0.12 0.19 -0.55 8.46 8.20 1weeA9 SER 70 HA -0.02 0.13 0.36 -0.75 4.49 4.22 1weeA9 SER 70 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 1weeA9 SER 70 HB3 -0.02 -0.12 0.16 -0.04 3.93 3.91 1weeA9 SER 71 H -0.02 -0.01 -0.01 -0.55 8.46 7.87 1weeA9 SER 71 HA -0.01 0.05 0.35 -0.75 4.49 4.12 1weeA9 SER 71 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1weeA9 SER 71 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 1weeA9 GLY 72 H -0.01 -0.09 -0.33 -0.55 8.43 7.45 1weeA9 GLY 72 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1weeA9 GLY 72 HA3 -0.01 0.00 0.11 -0.51 4.01 3.61