============================================================================= 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 2.276 16.342 4.566 -99.200 -91.000 TRP6 15 1.020 4.122 16.760 3.157 -99.200 -91.000 TRP 40 1.040 1.954 11.105 1.920 -99.200 -91.000 TRP6 40 1.020 2.050 11.482 -0.407 -99.200 -91.000 HIS 41 0.900 4.173 3.554 5.482 -99.200 -91.000 HIS 42 0.900 11.460 6.714 4.424 -99.200 -91.000 PHE 58 1.000 2.615 0.148 0.370 -99.200 -91.000 PHE 61 1.000 0.910 -2.237 10.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA1 GLY 1 HA2 -0.11 -0.07 0.14 -0.51 4.01 3.45 1weeA1 GLY 1 HA3 -0.07 -0.05 0.17 -0.51 4.01 3.55 1weeA1 SER 2 H -0.29 -0.01 0.08 -0.55 8.46 7.68 1weeA1 SER 2 HA -0.08 0.10 0.52 -0.75 4.49 4.28 1weeA1 SER 2 HB2 -0.22 -0.04 0.11 -0.04 3.95 3.75 1weeA1 SER 2 HB3 -0.17 -0.04 0.02 -0.04 3.93 3.69 1weeA1 SER 3 H -0.02 0.12 0.19 -0.55 8.46 8.20 1weeA1 SER 3 HA 0.02 0.21 0.90 -0.75 4.49 4.87 1weeA1 SER 3 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1weeA1 SER 3 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.91 1weeA1 GLY 4 H 0.02 0.19 0.15 -0.55 8.43 8.25 1weeA1 GLY 4 HA2 0.03 0.16 0.96 -0.51 4.01 4.65 1weeA1 GLY 4 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 1weeA1 SER 5 H 0.02 0.08 0.22 -0.55 8.46 8.24 1weeA1 SER 5 HA 0.01 0.23 0.93 -0.75 4.49 4.90 1weeA1 SER 5 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1weeA1 SER 5 HB3 0.01 0.02 -0.02 -0.04 3.93 3.89 1weeA1 SER 6 H 0.01 0.03 0.23 -0.55 8.46 8.19 1weeA1 SER 6 HA 0.01 0.20 0.63 -0.75 4.49 4.58 1weeA1 SER 6 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 1weeA1 SER 6 HB3 0.01 -0.04 0.10 -0.04 3.93 3.95 1weeA1 GLY 7 H 0.01 0.21 0.13 -0.55 8.43 8.23 1weeA1 GLY 7 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1weeA1 GLY 7 HA3 0.02 0.14 0.56 -0.51 4.01 4.21 1weeA1 MET 8 H 0.01 0.28 0.19 -0.55 8.47 8.40 1weeA1 MET 8 HA 0.01 0.08 0.45 -0.75 4.52 4.31 1weeA1 MET 8 HB2 0.01 0.06 -0.37 -0.04 2.15 1.80 1weeA1 MET 8 HB3 0.01 0.02 -0.13 -0.04 2.03 1.89 1weeA1 MET 8 HG2 0.01 0.01 -0.05 -0.04 2.63 2.56 1weeA1 MET 8 HG3 0.01 -0.14 0.08 -0.04 2.56 2.48 1weeA1 MET 8 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1weeA1 GLU 9 H 0.02 0.17 0.08 -0.55 8.60 8.31 1weeA1 GLU 9 HA 0.02 0.11 0.57 -0.75 4.29 4.24 1weeA1 GLU 9 HB2 0.02 -0.00 0.23 -0.04 2.09 2.29 1weeA1 GLU 9 HB3 0.02 0.04 0.10 -0.04 1.99 2.12 1weeA1 GLU 9 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1weeA1 GLU 9 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1weeA1 ARG 10 H 0.02 0.46 0.12 -0.55 8.46 8.51 1weeA1 ARG 10 HA 0.03 0.03 0.40 -0.75 4.34 4.04 1weeA1 ARG 10 HB2 0.02 0.18 -0.26 -0.04 1.90 1.80 1weeA1 ARG 10 HB3 0.01 -0.04 -0.13 -0.04 1.80 1.60 1weeA1 ARG 10 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 1weeA1 ARG 10 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1weeA1 ARG 10 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1weeA1 ARG 10 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.07 1weeA1 GLY 11 H 0.03 0.20 -0.01 -0.55 8.43 8.10 1weeA1 GLY 11 HA2 0.02 -0.00 0.32 -0.51 4.01 3.85 1weeA1 GLY 11 HA3 0.02 0.15 0.89 -0.51 4.01 4.56 1weeA1 VAL 12 H 0.02 0.13 0.08 -0.55 8.24 7.92 1weeA1 VAL 12 HA 0.09 -0.02 0.56 -0.75 4.13 4.00 1weeA1 VAL 12 HB -0.08 0.08 0.26 -0.04 2.12 2.34 1weeA1 VAL 12 HG13 -0.01 -0.04 0.11 -0.04 0.97 0.99 1weeA1 VAL 12 HG23 -0.21 0.06 0.17 -0.04 0.95 0.93 1weeA1 ASP 13 H 0.42 0.02 0.17 -0.55 8.40 8.46 1weeA1 ASP 13 HA 0.15 0.08 0.32 -0.75 4.63 4.42 1weeA1 ASP 13 HB2 0.22 0.02 0.17 -0.04 2.71 3.08 1weeA1 ASP 13 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1weeA1 ASN 14 H 0.08 0.06 0.10 -0.55 8.53 8.22 1weeA1 ASN 14 HA 0.15 0.07 0.30 -0.75 4.76 4.52 1weeA1 ASN 14 HB2 0.05 0.03 0.14 -0.04 2.88 3.05 1weeA1 ASN 14 HB3 0.03 -0.13 0.16 -0.04 2.79 2.81 1weeA1 ASN 14 HD21 0.07 -0.00 0.02 -0.04 7.03 7.07 1weeA1 ASN 14 HD22 0.08 0.03 -0.03 -0.04 7.74 7.78 1weeA1 TRP 15 H 0.29 -0.02 -0.11 -0.55 7.97 7.59 1weeA1 TRP 15 HA 0.39 0.00 0.33 -0.75 4.62 4.59 1weeA1 TRP 15 HB2 -0.05 -0.01 -0.09 -0.04 3.23 3.03 1weeA1 TRP 15 HB3 0.15 -0.01 0.06 -0.04 3.23 3.38 1weeA1 TRP 15 HD1 0.01 0.19 -0.85 -0.04 7.22 6.53 1weeA1 TRP 15 HE1 -0.06 -0.16 0.05 -0.04 10.20 9.99 1weeA1 TRP 15 HE3 -0.87 0.02 -0.06 -0.04 7.59 6.64 1weeA1 TRP 15 HZ2 -0.10 0.01 0.04 -0.04 7.44 7.35 1weeA1 TRP 15 HZ3 -0.39 0.02 -0.03 -0.04 7.13 6.69 1weeA1 TRP 15 HH2 -0.16 0.03 0.01 -0.04 7.19 7.03 1weeA1 LYS 16 H 0.39 0.13 0.24 -0.55 8.42 8.63 1weeA1 LYS 16 HA 0.08 0.19 0.65 -0.75 4.32 4.49 1weeA1 LYS 16 HB2 0.11 0.12 0.14 -0.04 1.87 2.20 1weeA1 LYS 16 HB3 0.12 -0.07 0.26 -0.04 1.79 2.05 1weeA1 LYS 16 HG2 0.04 -0.13 -0.12 -0.04 1.46 1.20 1weeA1 LYS 16 HG3 0.03 0.06 -0.04 -0.04 1.46 1.47 1weeA1 LYS 16 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1weeA1 LYS 16 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.55 1weeA1 LYS 16 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1weeA1 LYS 16 HE3 0.05 0.08 -0.02 -0.04 2.99 3.07 1weeA1 VAL 17 H -0.15 0.35 0.16 -0.55 8.24 8.05 1weeA1 VAL 17 HA -0.05 0.16 0.92 -0.75 4.13 4.41 1weeA1 VAL 17 HB -0.45 0.20 -0.12 -0.04 2.12 1.71 1weeA1 VAL 17 HG13 -0.33 -0.03 -0.47 -0.04 0.97 0.09 1weeA1 VAL 17 HG23 -0.93 0.02 -0.26 -0.04 0.95 -0.27 1weeA1 ASP 18 H -0.19 0.34 0.12 -0.55 8.40 8.12 1weeA1 ASP 18 HA -0.14 0.42 0.98 -0.75 4.63 5.14 1weeA1 ASP 18 HB2 -0.07 -0.05 -0.02 -0.04 2.71 2.52 1weeA1 ASP 18 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.57 1weeA1 CYS 19 H -0.10 0.34 0.24 -0.55 8.50 8.43 1weeA1 CYS 19 HA -0.06 0.15 0.65 -0.75 4.58 4.56 1weeA1 CYS 19 HB2 -0.31 0.18 -0.09 -0.04 2.97 2.71 1weeA1 CYS 19 HB3 -0.10 -0.13 0.06 -0.04 2.97 2.76 1weeA1 LYS 20 H 0.14 0.17 0.17 -0.55 8.42 8.34 1weeA1 LYS 20 HA 0.06 0.12 0.36 -0.75 4.32 4.11 1weeA1 LYS 20 HB2 0.05 0.10 0.08 -0.04 1.87 2.05 1weeA1 LYS 20 HB3 0.09 0.01 0.16 -0.04 1.79 2.00 1weeA1 LYS 20 HG2 0.11 -0.23 0.13 -0.04 1.46 1.42 1weeA1 LYS 20 HG3 0.06 0.09 -0.12 -0.04 1.46 1.45 1weeA1 LYS 20 HD2 0.09 0.00 0.05 -0.04 1.69 1.78 1weeA1 LYS 20 HD3 0.08 0.00 0.02 -0.04 1.68 1.75 1weeA1 LYS 20 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1weeA1 LYS 20 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1weeA1 CYS 21 H 0.08 -0.08 -0.32 -0.55 8.50 7.63 1weeA1 CYS 21 HA 0.04 0.11 0.38 -0.75 4.58 4.36 1weeA1 CYS 21 HB2 0.12 -0.16 0.07 -0.04 2.97 2.96 1weeA1 CYS 21 HB3 0.07 0.08 0.00 -0.04 2.97 3.08 1weeA1 GLY 22 H 0.02 -0.11 -0.06 -0.55 8.43 7.73 1weeA1 GLY 22 HA2 -0.00 0.08 0.27 -0.51 4.01 3.85 1weeA1 GLY 22 HA3 0.01 0.24 0.95 -0.51 4.01 4.69 1weeA1 THR 23 H -0.03 -0.15 0.16 -0.55 8.28 7.71 1weeA1 THR 23 HA -0.04 0.15 0.75 -0.75 4.39 4.50 1weeA1 THR 23 HB -0.14 -0.06 0.03 -0.04 4.32 4.10 1weeA1 THR 23 HG23 -0.09 -0.11 0.02 -0.04 1.22 0.99 1weeA1 LYS 24 H -0.08 0.08 0.25 -0.55 8.42 8.11 1weeA1 LYS 24 HA -0.14 0.55 1.07 -0.75 4.32 5.05 1weeA1 LYS 24 HB2 -0.07 -0.02 0.18 -0.04 1.87 1.92 1weeA1 LYS 24 HB3 -0.06 0.03 0.00 -0.04 1.79 1.73 1weeA1 LYS 24 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 1weeA1 LYS 24 HG3 -0.07 -0.07 0.01 -0.04 1.46 1.30 1weeA1 LYS 24 HD2 -0.09 -0.00 -0.45 -0.04 1.69 1.11 1weeA1 LYS 24 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.51 1weeA1 LYS 24 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1weeA1 LYS 24 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.82 1weeA1 ASP 25 H -0.15 0.00 0.15 -0.55 8.40 7.85 1weeA1 ASP 25 HA -0.48 0.19 0.72 -0.75 4.63 4.31 1weeA1 ASP 25 HB2 -0.12 0.02 0.04 -0.04 2.71 2.60 1weeA1 ASP 25 HB3 -0.11 0.08 -0.14 -0.04 2.70 2.49 1weeA1 ASP 26 H -0.48 0.17 0.05 -0.55 8.40 7.60 1weeA1 ASP 26 HA -0.21 -0.02 0.32 -0.75 4.63 3.96 1weeA1 ASP 26 HB2 -0.33 0.01 0.07 -0.04 2.71 2.42 1weeA1 ASP 26 HB3 -0.06 0.06 0.09 -0.04 2.70 2.76 1weeA1 ASP 27 H -0.03 0.10 0.27 -0.55 8.40 8.19 1weeA1 ASP 27 HA -0.02 0.14 0.50 -0.75 4.63 4.50 1weeA1 ASP 27 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1weeA1 ASP 27 HB3 0.07 -0.17 0.19 -0.04 2.70 2.75 1weeA1 GLY 28 H 0.02 -0.06 0.07 -0.55 8.43 7.91 1weeA1 GLY 28 HA2 -0.00 0.10 0.23 -0.51 4.01 3.83 1weeA1 GLY 28 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 1weeA1 GLU 29 H 0.02 -0.07 0.14 -0.55 8.60 8.14 1weeA1 GLU 29 HA -0.00 0.13 0.68 -0.75 4.29 4.34 1weeA1 GLU 29 HB2 -0.09 -0.07 0.15 -0.04 2.09 2.05 1weeA1 GLU 29 HB3 -0.05 0.03 0.08 -0.04 1.99 2.00 1weeA1 GLU 29 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.18 1weeA1 GLU 29 HG3 -0.19 0.01 0.04 -0.04 2.34 2.15 1weeA1 ARG 30 H 0.03 0.12 0.19 -0.55 8.46 8.24 1weeA1 ARG 30 HA 0.06 0.06 0.33 -0.75 4.34 4.03 1weeA1 ARG 30 HB2 0.04 0.05 0.15 -0.04 1.90 2.10 1weeA1 ARG 30 HB3 0.04 -0.08 0.09 -0.04 1.80 1.81 1weeA1 ARG 30 HG2 0.04 0.02 -0.07 -0.04 1.67 1.62 1weeA1 ARG 30 HG3 0.07 0.11 -0.10 -0.04 1.67 1.71 1weeA1 ARG 30 HD2 0.08 0.08 0.04 -0.04 3.22 3.38 1weeA1 ARG 30 HD3 0.07 -0.05 0.10 -0.04 3.22 3.29 1weeA1 MET 31 H 0.12 0.21 0.22 -0.55 8.47 8.46 1weeA1 MET 31 HA 0.11 0.15 0.97 -0.75 4.52 4.99 1weeA1 MET 31 HB2 0.16 -0.03 -0.07 -0.04 2.15 2.16 1weeA1 MET 31 HB3 0.21 -0.08 -0.02 -0.04 2.03 2.10 1weeA1 MET 31 HG2 0.12 0.04 -0.28 -0.04 2.63 2.48 1weeA1 MET 31 HG3 0.04 0.10 -0.27 -0.04 2.56 2.39 1weeA1 MET 31 HE3 -0.21 -0.02 -0.22 -0.04 2.10 1.61 1weeA1 LEU 32 H 0.13 0.33 0.31 -0.55 8.37 8.60 1weeA1 LEU 32 HA 0.13 0.14 0.74 -0.75 4.35 4.60 1weeA1 LEU 32 HB2 -0.06 0.09 0.02 -0.04 1.64 1.65 1weeA1 LEU 32 HB3 -0.03 0.03 -0.26 -0.04 1.64 1.34 1weeA1 LEU 32 HG -0.30 -0.02 -0.24 -0.04 1.64 1.04 1weeA1 LEU 32 HD13 -0.34 0.02 -0.13 -0.04 0.93 0.44 1weeA1 LEU 32 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 1weeA1 ALA 33 H -0.43 0.18 0.07 -0.55 8.40 7.67 1weeA1 ALA 33 HA -0.52 0.17 0.10 -0.75 4.34 3.34 1weeA1 ALA 33 HB3 -1.10 0.03 -0.16 -0.04 1.41 0.14 1weeA1 CYS 34 H -0.09 0.19 0.18 -0.55 8.50 8.23 1weeA1 CYS 34 HA 0.21 0.32 0.65 -0.75 4.58 5.00 1weeA1 CYS 34 HB2 0.13 0.15 0.18 -0.04 2.97 3.39 1weeA1 CYS 34 HB3 -0.00 -0.36 0.41 -0.04 2.97 2.98 1weeA1 ASP 35 H 0.02 0.27 0.32 -0.55 8.40 8.46 1weeA1 ASP 35 HA -0.06 0.08 0.22 -0.75 4.63 4.12 1weeA1 ASP 35 HB2 -0.01 -0.08 0.22 -0.04 2.71 2.80 1weeA1 ASP 35 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 1weeA1 GLY 36 H -0.07 -0.03 -0.60 -0.55 8.43 7.18 1weeA1 GLY 36 HA2 -0.06 0.11 0.34 -0.51 4.01 3.89 1weeA1 GLY 36 HA3 -0.09 -0.16 0.29 -0.51 4.01 3.54 1weeA1 CYS 37 H -0.08 -0.15 0.08 -0.55 8.50 7.80 1weeA1 CYS 37 HA -0.05 0.25 0.77 -0.75 4.58 4.79 1weeA1 CYS 37 HB2 -0.04 0.07 -0.04 -0.04 2.97 2.92 1weeA1 CYS 37 HB3 -0.06 0.03 0.02 -0.04 2.97 2.92 1weeA1 GLY 38 H -0.06 -0.20 0.22 -0.55 8.43 7.85 1weeA1 GLY 38 HA2 -0.17 0.00 0.07 -0.51 4.01 3.40 1weeA1 GLY 38 HA3 -0.08 0.28 0.90 -0.51 4.01 4.59 1weeA1 VAL 39 H -0.05 -0.08 0.30 -0.55 8.24 7.86 1weeA1 VAL 39 HA 0.01 0.35 1.08 -0.75 4.13 4.82 1weeA1 VAL 39 HB 0.14 -0.15 0.17 -0.04 2.12 2.25 1weeA1 VAL 39 HG13 0.04 0.10 -0.05 -0.04 0.97 1.01 1weeA1 VAL 39 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1weeA1 TRP 40 H 0.26 0.69 0.29 -0.55 7.97 8.66 1weeA1 TRP 40 HA 0.02 0.18 0.24 -0.75 4.62 4.31 1weeA1 TRP 40 HB2 -0.19 -0.01 -0.01 -0.04 3.23 2.98 1weeA1 TRP 40 HB3 -0.08 -0.06 -0.15 -0.04 3.23 2.89 1weeA1 TRP 40 HD1 -0.02 0.23 -0.32 -0.04 7.22 7.07 1weeA1 TRP 40 HE1 0.28 -0.05 -0.04 -0.04 10.20 10.35 1weeA1 TRP 40 HE3 0.03 -0.04 -0.36 -0.04 7.59 7.17 1weeA1 TRP 40 HZ2 0.17 0.02 -0.05 -0.04 7.44 7.54 1weeA1 TRP 40 HZ3 0.07 0.07 -0.08 -0.04 7.13 7.15 1weeA1 TRP 40 HH2 0.10 0.04 -0.04 -0.04 7.19 7.24 1weeA1 HIS 41 H 0.16 0.40 0.37 -0.55 8.41 8.79 1weeA1 HIS 41 HA -0.07 0.24 0.91 -0.75 4.63 4.96 1weeA1 HIS 41 HB2 -0.05 0.10 0.06 -0.04 3.26 3.32 1weeA1 HIS 41 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.11 1weeA1 HIS 41 HD2 0.08 -0.14 0.15 -0.04 6.97 7.01 1weeA1 HIS 41 HE1 0.05 -0.08 -0.02 -0.04 7.75 7.65 1weeA1 HIS 42 H 0.04 0.12 0.16 -0.55 8.41 8.19 1weeA1 HIS 42 HA 0.02 0.30 0.65 -0.75 4.63 4.84 1weeA1 HIS 42 HB2 0.04 -0.02 0.28 -0.04 3.26 3.52 1weeA1 HIS 42 HB3 0.01 -0.16 0.15 -0.04 3.20 3.16 1weeA1 HIS 42 HD2 -0.01 0.26 -0.03 -0.04 6.97 7.15 1weeA1 HIS 42 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69 1weeA1 THR 43 H 0.09 0.55 0.29 -0.55 8.28 8.66 1weeA1 THR 43 HA -0.07 0.06 0.21 -0.75 4.39 3.84 1weeA1 THR 43 HB -0.01 0.06 -0.14 -0.04 4.32 4.19 1weeA1 THR 43 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1weeA1 ARG 44 H 0.06 -0.06 -0.57 -0.55 8.46 7.34 1weeA1 ARG 44 HA 0.01 0.34 0.68 -0.75 4.34 4.61 1weeA1 ARG 44 HB2 -0.02 0.02 0.08 -0.04 1.90 1.95 1weeA1 ARG 44 HB3 -0.04 -0.12 0.10 -0.04 1.80 1.70 1weeA1 ARG 44 HG2 -0.02 -0.00 -0.18 -0.04 1.67 1.42 1weeA1 ARG 44 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.63 1weeA1 ARG 44 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 1weeA1 ARG 44 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 1weeA1 CYS 45 H 0.08 -0.02 0.00 -0.55 8.50 8.02 1weeA1 CYS 45 HA 0.05 0.09 0.39 -0.75 4.58 4.35 1weeA1 CYS 45 HB2 0.18 -0.01 0.24 -0.04 2.97 3.34 1weeA1 CYS 45 HB3 0.12 0.03 0.05 -0.04 2.97 3.13 1weeA1 ILE 46 H 0.07 0.43 -0.16 -0.55 8.25 8.03 1weeA1 ILE 46 HA 0.10 0.00 0.35 -0.75 4.18 3.87 1weeA1 ILE 46 HB 0.10 0.02 -0.03 -0.04 1.89 1.94 1weeA1 ILE 46 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.24 1weeA1 ILE 46 HG13 -0.02 0.13 -0.41 -0.04 1.21 0.87 1weeA1 ILE 46 HG23 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1weeA1 ILE 46 HD13 -0.35 -0.03 -0.17 -0.04 0.88 0.30 1weeA1 GLY 47 H 0.03 0.06 -0.72 -0.55 8.43 7.25 1weeA1 GLY 47 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 1weeA1 GLY 47 HA3 0.03 0.15 0.92 -0.51 4.01 4.61 1weeA1 ILE 48 H 0.01 0.26 0.34 -0.55 8.25 8.31 1weeA1 ILE 48 HA 0.01 0.06 0.65 -0.75 4.18 4.14 1weeA1 ILE 48 HB -0.02 0.08 0.00 -0.04 1.89 1.91 1weeA1 ILE 48 HG12 0.01 0.13 0.10 -0.04 1.49 1.69 1weeA1 ILE 48 HG13 0.00 -0.07 -0.59 -0.04 1.21 0.52 1weeA1 ILE 48 HG23 -0.00 -0.03 -0.26 -0.04 0.93 0.59 1weeA1 ILE 48 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 1weeA1 ASN 49 H 0.01 0.22 0.12 -0.55 8.53 8.33 1weeA1 ASN 49 HA 0.00 0.15 0.90 -0.75 4.76 5.06 1weeA1 ASN 49 HB2 0.00 -0.09 0.04 -0.04 2.88 2.79 1weeA1 ASN 49 HB3 0.00 0.07 -0.03 -0.04 2.79 2.80 1weeA1 ASN 49 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1weeA1 ASN 49 HD22 0.00 0.04 -0.08 -0.04 7.74 7.66 1weeA1 ASN 50 H 0.00 0.11 0.11 -0.55 8.53 8.20 1weeA1 ASN 50 HA 0.01 0.10 0.29 -0.75 4.76 4.41 1weeA1 ASN 50 HB2 0.01 0.07 -0.01 -0.04 2.88 2.91 1weeA1 ASN 50 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1weeA1 ASN 50 HD21 0.00 -0.01 0.11 -0.04 7.03 7.09 1weeA1 ASN 50 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 1weeA1 ALA 51 H 0.01 -0.08 -0.37 -0.55 8.40 7.41 1weeA1 ALA 51 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1weeA1 ALA 51 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1weeA1 ASP 52 H 0.01 0.09 -0.15 -0.55 8.40 7.80 1weeA1 ASP 52 HA 0.01 0.04 0.64 -0.75 4.63 4.56 1weeA1 ASP 52 HB2 0.01 -0.09 0.09 -0.04 2.71 2.68 1weeA1 ASP 52 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1weeA1 ALA 53 H 0.01 0.01 0.14 -0.55 8.40 8.01 1weeA1 ALA 53 HA 0.01 0.15 0.53 -0.75 4.34 4.29 1weeA1 ALA 53 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1weeA1 LEU 54 H 0.01 0.09 0.11 -0.55 8.37 8.04 1weeA1 LEU 54 HA 0.01 0.19 0.66 -0.75 4.35 4.45 1weeA1 LEU 54 HB2 0.02 -0.04 0.03 -0.04 1.64 1.60 1weeA1 LEU 54 HB3 0.01 0.07 -0.05 -0.04 1.64 1.62 1weeA1 LEU 54 HG 0.02 -0.00 -0.09 -0.04 1.64 1.52 1weeA1 LEU 54 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1weeA1 LEU 54 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.71 1weeA1 PRO 55 HA 0.03 0.02 0.41 -0.51 4.44 4.40 1weeA1 PRO 55 HB2 0.08 0.13 -0.08 -0.04 2.28 2.36 1weeA1 PRO 55 HB3 0.06 0.05 0.06 -0.04 2.02 2.15 1weeA1 PRO 55 HG2 0.08 -0.03 -0.08 -0.04 2.03 1.95 1weeA1 PRO 55 HG3 0.09 0.06 -0.00 -0.04 2.03 2.13 1weeA1 PRO 55 HD2 -0.01 0.04 0.11 -0.04 3.68 3.79 1weeA1 PRO 55 HD3 0.01 0.23 0.13 -0.04 3.65 3.99 1weeA1 SER 56 H 0.02 0.13 0.17 -0.55 8.46 8.24 1weeA1 SER 56 HA 0.02 0.06 0.33 -0.75 4.49 4.14 1weeA1 SER 56 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1weeA1 SER 56 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 1weeA1 LYS 57 H 0.03 0.09 -0.33 -0.55 8.42 7.66 1weeA1 LYS 57 HA 0.03 0.16 0.80 -0.75 4.32 4.56 1weeA1 LYS 57 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 1weeA1 LYS 57 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 1weeA1 LYS 57 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.44 1weeA1 LYS 57 HG3 0.00 -0.09 -0.57 -0.04 1.46 0.76 1weeA1 LYS 57 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.53 1weeA1 LYS 57 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1weeA1 LYS 57 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1weeA1 LYS 57 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 1weeA1 PHE 58 H 0.10 0.12 0.13 -0.55 8.34 8.14 1weeA1 PHE 58 HA -0.03 0.20 0.90 -0.75 4.62 4.93 1weeA1 PHE 58 HB2 -0.03 0.11 -0.12 -0.04 3.15 3.08 1weeA1 PHE 58 HB3 -0.05 0.01 0.03 -0.04 3.06 3.01 1weeA1 PHE 58 HD2 -0.05 -0.02 -0.12 -0.04 7.28 7.04 1weeA1 PHE 58 HE2 -0.12 0.00 -0.10 -0.04 7.38 7.12 1weeA1 PHE 58 HZ -0.17 -0.06 -0.08 -0.04 7.32 6.96 1weeA1 LEU 59 H -0.43 0.27 0.11 -0.55 8.37 7.77 1weeA1 LEU 59 HA -0.32 -0.02 0.92 -0.75 4.35 4.17 1weeA1 LEU 59 HB2 -0.23 0.07 0.07 -0.04 1.64 1.51 1weeA1 LEU 59 HB3 -0.21 0.05 0.01 -0.04 1.64 1.44 1weeA1 LEU 59 HG -0.12 -0.06 -0.23 -0.04 1.64 1.19 1weeA1 LEU 59 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.76 1weeA1 LEU 59 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.69 1weeA1 CYS 60 H -0.31 0.02 0.20 -0.55 8.50 7.86 1weeA1 CYS 60 HA -0.40 0.28 0.71 -0.75 4.58 4.42 1weeA1 CYS 60 HB2 -0.26 -0.01 0.21 -0.04 2.97 2.86 1weeA1 CYS 60 HB3 -0.22 0.10 0.13 -0.04 2.97 2.93 1weeA1 PHE 61 H -0.01 0.19 0.19 -0.55 8.34 8.16 1weeA1 PHE 61 HA -0.08 0.17 0.46 -0.75 4.62 4.41 1weeA1 PHE 61 HB2 -0.03 0.10 0.10 -0.04 3.15 3.28 1weeA1 PHE 61 HB3 -0.04 0.03 0.17 -0.04 3.06 3.17 1weeA1 PHE 61 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.10 1weeA1 PHE 61 HE2 0.02 0.06 -0.04 -0.04 7.38 7.39 1weeA1 PHE 61 HZ 0.02 0.07 -0.05 -0.04 7.32 7.32 1weeA1 ARG 62 H -1.15 0.02 -0.10 -0.55 8.46 6.67 1weeA1 ARG 62 HA -0.33 0.18 0.40 -0.75 4.34 3.84 1weeA1 ARG 62 HB2 -0.49 -0.10 0.04 -0.04 1.90 1.31 1weeA1 ARG 62 HB3 -0.29 0.10 -0.00 -0.04 1.80 1.57 1weeA1 ARG 62 HG2 -0.73 0.09 0.00 -0.04 1.67 0.99 1weeA1 ARG 62 HG3 -1.65 -0.09 0.04 -0.04 1.67 -0.07 1weeA1 ARG 62 HD2 -0.20 -0.02 -0.02 -0.04 3.22 2.94 1weeA1 ARG 62 HD3 -0.11 0.07 -0.02 -0.04 3.22 3.12 1weeA1 CYS 63 H -0.26 -0.00 -0.45 -0.55 8.50 7.24 1weeA1 CYS 63 HA -0.11 0.12 0.45 -0.75 4.58 4.29 1weeA1 CYS 63 HB2 -0.18 0.01 0.15 -0.04 2.97 2.91 1weeA1 CYS 63 HB3 -0.12 0.11 -0.05 -0.04 2.97 2.86 1weeA1 ILE 64 H -0.10 0.31 -0.16 -0.55 8.25 7.75 1weeA1 ILE 64 HA -0.05 0.00 0.30 -0.75 4.18 3.68 1weeA1 ILE 64 HB 0.02 0.20 0.12 -0.04 1.89 2.19 1weeA1 ILE 64 HG12 -0.04 -0.02 0.04 -0.04 1.49 1.42 1weeA1 ILE 64 HG13 -0.06 0.10 0.09 -0.04 1.21 1.30 1weeA1 ILE 64 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.78 1weeA1 ILE 64 HD13 0.02 -0.01 0.02 -0.04 0.88 0.88 1weeA1 GLU 65 H -0.03 0.10 -0.60 -0.55 8.60 7.52 1weeA1 GLU 65 HA -0.01 0.16 0.73 -0.75 4.29 4.42 1weeA1 GLU 65 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 1weeA1 GLU 65 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 1weeA1 GLU 65 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1weeA1 GLU 65 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1weeA1 LEU 66 H -0.05 0.10 -0.02 -0.55 8.37 7.85 1weeA1 LEU 66 HA -0.03 0.00 0.37 -0.75 4.35 3.93 1weeA1 LEU 66 HB2 -0.08 0.15 0.17 -0.04 1.64 1.85 1weeA1 LEU 66 HB3 -0.06 -0.08 0.08 -0.04 1.64 1.53 1weeA1 LEU 66 HG -0.04 0.00 0.02 -0.04 1.64 1.58 1weeA1 LEU 66 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.69 1weeA1 LEU 66 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 1weeA1 SER 67 H -0.05 0.60 -0.16 -0.55 8.46 8.31 1weeA1 SER 67 HA -0.03 -0.03 0.39 -0.75 4.49 4.05 1weeA1 SER 67 HB2 -0.04 0.12 0.02 -0.04 3.95 4.00 1weeA1 SER 67 HB3 -0.03 -0.04 -0.06 -0.04 3.93 3.76 1weeA1 GLY 68 H -0.02 0.23 0.29 -0.55 8.43 8.38 1weeA1 GLY 68 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 1weeA1 GLY 68 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1weeA1 PRO 69 HA -0.01 0.10 0.38 -0.51 4.44 4.41 1weeA1 PRO 69 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1weeA1 PRO 69 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1weeA1 PRO 69 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 1weeA1 PRO 69 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1weeA1 PRO 69 HD2 -0.01 0.16 0.23 -0.04 3.68 4.01 1weeA1 PRO 69 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 1weeA1 SER 70 H -0.01 0.04 -0.61 -0.55 8.46 7.33 1weeA1 SER 70 HA -0.01 -0.12 0.30 -0.75 4.49 3.91 1weeA1 SER 70 HB2 -0.01 0.14 0.04 -0.04 3.95 4.08 1weeA1 SER 70 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 1weeA1 SER 71 H -0.01 0.00 0.27 -0.55 8.46 8.18 1weeA1 SER 71 HA -0.01 0.11 0.47 -0.75 4.49 4.31 1weeA1 SER 71 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 1weeA1 SER 71 HB3 -0.00 0.05 0.17 -0.04 3.93 4.11 1weeA1 GLY 72 H -0.00 -0.04 -0.08 -0.55 8.43 7.75 1weeA1 GLY 72 HA2 -0.00 0.05 0.13 -0.51 4.01 3.67 1weeA1 GLY 72 HA3 -0.00 0.01 0.13 -0.51 4.01 3.63