============================================================================= 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 0.298 15.536 0.286 -99.200 -91.000 TRP6 15 1.020 -1.384 14.083 -0.507 -99.200 -91.000 TRP 40 1.040 2.339 10.770 1.435 -99.200 -91.000 TRP6 40 1.020 3.097 10.776 -0.800 -99.200 -91.000 HIS 41 0.900 3.593 3.582 5.767 -99.200 -91.000 HIS 42 0.900 11.310 6.486 4.922 -99.200 -91.000 PHE 58 1.000 2.121 0.916 0.807 -99.200 -91.000 PHE 61 1.000 3.488 -4.584 6.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA3 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.60 1weeA3 GLY 1 HA3 0.00 -0.00 0.10 -0.51 4.01 3.60 1weeA3 SER 2 H 0.00 0.07 0.06 -0.55 8.46 8.05 1weeA3 SER 2 HA 0.00 0.05 0.53 -0.75 4.49 4.31 1weeA3 SER 2 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1weeA3 SER 2 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 1weeA3 SER 3 H 0.00 0.10 0.20 -0.55 8.46 8.22 1weeA3 SER 3 HA 0.00 0.17 0.70 -0.75 4.49 4.61 1weeA3 SER 3 HB2 0.00 0.07 0.10 -0.04 3.95 4.09 1weeA3 SER 3 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1weeA3 GLY 4 H 0.00 0.15 0.16 -0.55 8.43 8.20 1weeA3 GLY 4 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 1weeA3 GLY 4 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 1weeA3 SER 5 H 0.00 0.11 0.08 -0.55 8.46 8.11 1weeA3 SER 5 HA 0.00 0.17 0.70 -0.75 4.49 4.61 1weeA3 SER 5 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1weeA3 SER 5 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 1weeA3 SER 6 H 0.00 0.11 0.01 -0.55 8.46 8.03 1weeA3 SER 6 HA 0.00 0.06 0.45 -0.75 4.49 4.25 1weeA3 SER 6 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 1weeA3 SER 6 HB3 0.00 0.19 -0.19 -0.04 3.93 3.89 1weeA3 GLY 7 H 0.00 0.18 -0.02 -0.55 8.43 8.05 1weeA3 GLY 7 HA2 0.00 0.12 0.46 -0.51 4.01 4.08 1weeA3 GLY 7 HA3 0.00 0.06 0.37 -0.51 4.01 3.92 1weeA3 MET 8 H 0.00 0.14 -0.02 -0.55 8.47 8.04 1weeA3 MET 8 HA 0.01 0.23 0.90 -0.75 4.52 4.91 1weeA3 MET 8 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 1weeA3 MET 8 HB3 0.01 0.04 0.09 -0.04 2.03 2.13 1weeA3 MET 8 HG2 0.00 -0.08 -0.46 -0.04 2.63 2.05 1weeA3 MET 8 HG3 0.01 0.02 -0.08 -0.04 2.56 2.46 1weeA3 MET 8 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1weeA3 GLU 9 H 0.01 0.27 -0.04 -0.55 8.60 8.30 1weeA3 GLU 9 HA 0.01 0.18 0.82 -0.75 4.29 4.55 1weeA3 GLU 9 HB2 0.01 -0.05 -0.06 -0.04 2.09 1.94 1weeA3 GLU 9 HB3 0.01 0.08 -0.10 -0.04 1.99 1.94 1weeA3 GLU 9 HG2 0.01 0.08 -0.00 -0.04 2.34 2.38 1weeA3 GLU 9 HG3 0.00 -0.10 -0.48 -0.04 2.34 1.72 1weeA3 ARG 10 H 0.01 0.27 0.13 -0.55 8.46 8.32 1weeA3 ARG 10 HA 0.01 0.09 0.83 -0.75 4.34 4.52 1weeA3 ARG 10 HB2 0.02 -0.01 0.01 -0.04 1.90 1.87 1weeA3 ARG 10 HB3 0.01 0.02 -0.03 -0.04 1.80 1.77 1weeA3 ARG 10 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 1weeA3 ARG 10 HG3 0.01 0.01 -0.29 -0.04 1.67 1.35 1weeA3 ARG 10 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1weeA3 ARG 10 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1weeA3 GLY 11 H 0.01 0.04 0.06 -0.55 8.43 8.00 1weeA3 GLY 11 HA2 0.02 0.33 0.59 -0.51 4.01 4.43 1weeA3 GLY 11 HA3 0.03 0.18 0.86 -0.51 4.01 4.56 1weeA3 VAL 12 H 0.02 0.18 0.27 -0.55 8.24 8.16 1weeA3 VAL 12 HA 0.01 -0.02 0.33 -0.75 4.13 3.70 1weeA3 VAL 12 HB 0.06 0.35 0.07 -0.04 2.12 2.57 1weeA3 VAL 12 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.90 1weeA3 VAL 12 HG23 -0.01 0.00 0.18 -0.04 0.95 1.08 1weeA3 ASP 13 H 0.01 0.00 0.11 -0.55 8.40 7.98 1weeA3 ASP 13 HA 0.00 0.25 0.54 -0.75 4.63 4.67 1weeA3 ASP 13 HB2 -0.01 -0.12 0.17 -0.04 2.71 2.71 1weeA3 ASP 13 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1weeA3 ASN 14 H -0.03 0.00 0.05 -0.55 8.53 8.01 1weeA3 ASN 14 HA -0.20 0.09 0.34 -0.75 4.76 4.24 1weeA3 ASN 14 HB2 -0.06 -0.02 0.14 -0.04 2.88 2.90 1weeA3 ASN 14 HB3 -0.04 -0.12 0.11 -0.04 2.79 2.70 1weeA3 ASN 14 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.96 1weeA3 ASN 14 HD22 -0.07 0.03 -0.01 -0.04 7.74 7.65 1weeA3 TRP 15 H 0.13 -0.00 -0.18 -0.55 7.97 7.38 1weeA3 TRP 15 HA 0.21 0.25 0.85 -0.75 4.62 5.18 1weeA3 TRP 15 HB2 -0.09 -0.09 0.04 -0.04 3.23 3.06 1weeA3 TRP 15 HB3 0.18 0.01 -0.14 -0.04 3.23 3.24 1weeA3 TRP 15 HD1 -0.01 -0.05 -0.06 -0.04 7.22 7.06 1weeA3 TRP 15 HE1 0.10 0.00 -0.06 -0.04 10.20 10.21 1weeA3 TRP 15 HE3 0.51 0.04 0.02 -0.04 7.59 8.12 1weeA3 TRP 15 HZ2 0.14 -0.01 -0.03 -0.04 7.44 7.50 1weeA3 TRP 15 HZ3 0.04 0.06 -0.00 -0.04 7.13 7.19 1weeA3 TRP 15 HH2 0.08 0.01 -0.02 -0.04 7.19 7.22 1weeA3 LYS 16 H 0.37 0.27 0.04 -0.55 8.42 8.53 1weeA3 LYS 16 HA 0.16 0.22 0.28 -0.75 4.32 4.22 1weeA3 LYS 16 HB2 0.23 0.05 0.21 -0.04 1.87 2.32 1weeA3 LYS 16 HB3 0.16 -0.08 0.05 -0.04 1.79 1.87 1weeA3 LYS 16 HG2 0.08 0.14 0.00 -0.04 1.46 1.64 1weeA3 LYS 16 HG3 0.09 0.08 0.03 -0.04 1.46 1.62 1weeA3 LYS 16 HD2 0.05 0.02 0.00 -0.04 1.69 1.72 1weeA3 LYS 16 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.64 1weeA3 LYS 16 HE2 0.05 0.11 0.00 -0.04 2.99 3.12 1weeA3 LYS 16 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.97 1weeA3 VAL 17 H 0.11 0.20 0.22 -0.55 8.24 8.23 1weeA3 VAL 17 HA 0.17 0.05 0.77 -0.75 4.13 4.37 1weeA3 VAL 17 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 1weeA3 VAL 17 HG13 -0.10 -0.05 -0.51 -0.04 0.97 0.27 1weeA3 VAL 17 HG23 -0.22 0.03 -0.19 -0.04 0.95 0.53 1weeA3 ASP 18 H 0.01 0.33 0.08 -0.55 8.40 8.27 1weeA3 ASP 18 HA -0.05 0.12 0.97 -0.75 4.63 4.91 1weeA3 ASP 18 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 1weeA3 ASP 18 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 1weeA3 CYS 19 H -0.08 0.24 0.02 -0.55 8.50 8.13 1weeA3 CYS 19 HA -0.37 0.21 0.98 -0.75 4.58 4.65 1weeA3 CYS 19 HB2 -0.18 0.27 0.04 -0.04 2.97 3.06 1weeA3 CYS 19 HB3 0.03 -0.25 0.01 -0.04 2.97 2.72 1weeA3 LYS 20 H 0.22 0.03 0.19 -0.55 8.42 8.31 1weeA3 LYS 20 HA 0.16 0.25 0.67 -0.75 4.32 4.64 1weeA3 LYS 20 HB2 0.15 0.09 0.04 -0.04 1.87 2.12 1weeA3 LYS 20 HB3 0.29 -0.01 0.06 -0.04 1.79 2.09 1weeA3 LYS 20 HG2 0.22 -0.21 0.14 -0.04 1.46 1.57 1weeA3 LYS 20 HG3 0.14 0.09 -0.13 -0.04 1.46 1.52 1weeA3 LYS 20 HD2 0.32 -0.02 -0.02 -0.04 1.69 1.93 1weeA3 LYS 20 HD3 0.21 0.03 -0.11 -0.04 1.68 1.77 1weeA3 LYS 20 HE2 0.13 0.10 -0.02 -0.04 2.99 3.16 1weeA3 LYS 20 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.98 1weeA3 CYS 21 H 0.14 -0.09 0.09 -0.55 8.50 8.09 1weeA3 CYS 21 HA 0.07 0.18 0.46 -0.75 4.58 4.54 1weeA3 CYS 21 HB2 0.07 0.09 0.05 -0.04 2.97 3.14 1weeA3 CYS 21 HB3 0.10 0.03 0.13 -0.04 2.97 3.19 1weeA3 GLY 22 H 0.08 -0.08 -0.24 -0.55 8.43 7.64 1weeA3 GLY 22 HA2 0.04 0.16 0.16 -0.51 4.01 3.86 1weeA3 GLY 22 HA3 0.04 0.16 0.46 -0.51 4.01 4.17 1weeA3 THR 23 H 0.09 0.04 0.02 -0.55 8.28 7.88 1weeA3 THR 23 HA 0.04 0.06 0.40 -0.75 4.39 4.13 1weeA3 THR 23 HB 0.12 -0.08 0.16 -0.04 4.32 4.48 1weeA3 THR 23 HG23 0.07 0.02 -0.01 -0.04 1.22 1.26 1weeA3 LYS 24 H -0.00 0.15 0.27 -0.55 8.42 8.29 1weeA3 LYS 24 HA -0.05 0.15 0.93 -0.75 4.32 4.60 1weeA3 LYS 24 HB2 -0.00 0.07 0.28 -0.04 1.87 2.18 1weeA3 LYS 24 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 1weeA3 LYS 24 HG2 0.00 -0.06 -0.08 -0.04 1.46 1.27 1weeA3 LYS 24 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 1weeA3 LYS 24 HD2 0.01 0.05 0.06 -0.04 1.69 1.77 1weeA3 LYS 24 HD3 0.01 0.03 0.19 -0.04 1.68 1.88 1weeA3 LYS 24 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1weeA3 LYS 24 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1weeA3 ASP 25 H -0.03 0.04 -0.04 -0.55 8.40 7.82 1weeA3 ASP 25 HA -0.03 0.17 0.90 -0.75 4.63 4.92 1weeA3 ASP 25 HB2 -0.02 0.01 0.10 -0.04 2.71 2.77 1weeA3 ASP 25 HB3 -0.01 0.05 -0.08 -0.04 2.70 2.63 1weeA3 ASP 26 H -0.05 0.18 0.12 -0.55 8.40 8.10 1weeA3 ASP 26 HA -0.11 0.06 0.69 -0.75 4.63 4.52 1weeA3 ASP 26 HB2 -0.08 -0.00 0.19 -0.04 2.71 2.78 1weeA3 ASP 26 HB3 -0.10 0.07 -0.01 -0.04 2.70 2.63 1weeA3 ASP 27 H -0.02 0.12 0.14 -0.55 8.40 8.09 1weeA3 ASP 27 HA -0.01 0.21 0.72 -0.75 4.63 4.80 1weeA3 ASP 27 HB2 0.02 0.03 -0.00 -0.04 2.71 2.72 1weeA3 ASP 27 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 1weeA3 GLY 28 H 0.01 -0.11 0.16 -0.55 8.43 7.94 1weeA3 GLY 28 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 1weeA3 GLY 28 HA3 -0.02 0.16 0.53 -0.51 4.01 4.18 1weeA3 GLU 29 H 0.01 -0.03 0.19 -0.55 8.60 8.23 1weeA3 GLU 29 HA 0.00 0.26 0.97 -0.75 4.29 4.78 1weeA3 GLU 29 HB2 0.14 -0.08 0.07 -0.04 2.09 2.18 1weeA3 GLU 29 HB3 0.04 0.05 0.08 -0.04 1.99 2.11 1weeA3 GLU 29 HG2 -0.02 0.14 -0.02 -0.04 2.34 2.39 1weeA3 GLU 29 HG3 -0.00 -0.08 -0.20 -0.04 2.34 2.02 1weeA3 ARG 30 H 0.02 0.13 0.16 -0.55 8.46 8.22 1weeA3 ARG 30 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1weeA3 ARG 30 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 1weeA3 ARG 30 HB3 0.02 -0.07 0.13 -0.04 1.80 1.84 1weeA3 ARG 30 HG2 0.02 0.02 -0.12 -0.04 1.67 1.56 1weeA3 ARG 30 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 1weeA3 ARG 30 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1weeA3 ARG 30 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1weeA3 MET 31 H 0.07 0.20 0.25 -0.55 8.47 8.45 1weeA3 MET 31 HA 0.13 0.15 0.92 -0.75 4.52 4.97 1weeA3 MET 31 HB2 0.07 0.02 -0.03 -0.04 2.15 2.17 1weeA3 MET 31 HB3 0.31 -0.14 0.08 -0.04 2.03 2.23 1weeA3 MET 31 HG2 -0.02 -0.09 -0.25 -0.04 2.63 2.23 1weeA3 MET 31 HG3 0.04 0.12 -0.77 -0.04 2.56 1.92 1weeA3 MET 31 HE3 -0.20 -0.04 -0.11 -0.04 2.10 1.71 1weeA3 LEU 32 H 0.33 0.15 0.25 -0.55 8.37 8.55 1weeA3 LEU 32 HA -0.02 0.09 0.59 -0.75 4.35 4.25 1weeA3 LEU 32 HB2 -0.09 0.08 0.04 -0.04 1.64 1.63 1weeA3 LEU 32 HB3 -0.02 0.05 -0.32 -0.04 1.64 1.30 1weeA3 LEU 32 HG -0.10 0.02 -0.33 -0.04 1.64 1.19 1weeA3 LEU 32 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.52 1weeA3 LEU 32 HD23 -0.26 -0.05 -0.06 -0.04 0.89 0.47 1weeA3 ALA 33 H -1.02 0.16 0.06 -0.55 8.40 7.06 1weeA3 ALA 33 HA -0.73 0.09 0.13 -0.75 4.34 3.07 1weeA3 ALA 33 HB3 -1.13 0.03 -0.13 -0.04 1.41 0.14 1weeA3 CYS 34 H -0.11 0.43 0.11 -0.55 8.50 8.38 1weeA3 CYS 34 HA -0.09 0.19 0.66 -0.75 4.58 4.59 1weeA3 CYS 34 HB2 -0.58 0.08 0.17 -0.04 2.97 2.60 1weeA3 CYS 34 HB3 -0.13 -0.19 0.42 -0.04 2.97 3.03 1weeA3 ASP 35 H -0.09 0.23 0.31 -0.55 8.40 8.30 1weeA3 ASP 35 HA -0.08 0.10 0.25 -0.75 4.63 4.15 1weeA3 ASP 35 HB2 -0.08 -0.15 0.12 -0.04 2.71 2.56 1weeA3 ASP 35 HB3 -0.06 0.08 -0.00 -0.04 2.70 2.68 1weeA3 GLY 36 H -0.18 0.06 -0.31 -0.55 8.43 7.46 1weeA3 GLY 36 HA2 -0.08 0.10 0.31 -0.51 4.01 3.82 1weeA3 GLY 36 HA3 -0.14 -0.14 0.31 -0.51 4.01 3.53 1weeA3 CYS 37 H -0.12 -0.14 0.05 -0.55 8.50 7.75 1weeA3 CYS 37 HA -0.03 0.23 0.76 -0.75 4.58 4.79 1weeA3 CYS 37 HB2 -0.01 0.08 0.00 -0.04 2.97 3.01 1weeA3 CYS 37 HB3 -0.03 -0.01 0.05 -0.04 2.97 2.93 1weeA3 GLY 38 H -0.07 -0.20 0.21 -0.55 8.43 7.83 1weeA3 GLY 38 HA2 -0.07 0.07 0.15 -0.51 4.01 3.65 1weeA3 GLY 38 HA3 0.02 0.25 0.93 -0.51 4.01 4.70 1weeA3 VAL 39 H -0.02 -0.07 0.31 -0.55 8.24 7.90 1weeA3 VAL 39 HA 0.14 0.32 1.05 -0.75 4.13 4.89 1weeA3 VAL 39 HB 0.15 -0.15 0.18 -0.04 2.12 2.26 1weeA3 VAL 39 HG13 0.14 0.12 0.03 -0.04 0.97 1.22 1weeA3 VAL 39 HG23 0.09 0.03 -0.11 -0.04 0.95 0.91 1weeA3 TRP 40 H 0.39 0.54 0.30 -0.55 7.97 8.64 1weeA3 TRP 40 HA 0.10 0.25 0.37 -0.75 4.62 4.58 1weeA3 TRP 40 HB2 -0.04 -0.01 0.05 -0.04 3.23 3.19 1weeA3 TRP 40 HB3 -0.06 -0.11 -0.04 -0.04 3.23 2.98 1weeA3 TRP 40 HD1 0.16 0.28 -0.29 -0.04 7.22 7.33 1weeA3 TRP 40 HE1 0.05 0.02 -0.11 -0.04 10.20 10.12 1weeA3 TRP 40 HE3 -0.10 -0.15 -0.29 -0.04 7.59 7.01 1weeA3 TRP 40 HZ2 -1.64 0.05 -0.07 -0.04 7.44 5.73 1weeA3 TRP 40 HZ3 -0.17 0.17 -0.29 -0.04 7.13 6.79 1weeA3 TRP 40 HH2 -0.42 0.05 -0.06 -0.04 7.19 6.73 1weeA3 HIS 41 H 0.32 0.10 0.26 -0.55 8.41 8.54 1weeA3 HIS 41 HA 0.06 0.12 0.55 -0.75 4.63 4.60 1weeA3 HIS 41 HB2 0.21 0.07 -0.11 -0.04 3.26 3.39 1weeA3 HIS 41 HB3 0.07 -0.07 -0.03 -0.04 3.20 3.13 1weeA3 HIS 41 HD2 0.14 -0.23 0.15 -0.04 6.97 6.98 1weeA3 HIS 41 HE1 0.09 -0.09 -0.02 -0.04 7.75 7.68 1weeA3 HIS 42 H 0.09 0.10 0.17 -0.55 8.41 8.23 1weeA3 HIS 42 HA 0.04 0.22 0.59 -0.75 4.63 4.72 1weeA3 HIS 42 HB2 0.07 -0.04 0.29 -0.04 3.26 3.54 1weeA3 HIS 42 HB3 0.03 -0.16 0.14 -0.04 3.20 3.17 1weeA3 HIS 42 HD2 0.01 0.15 -0.01 -0.04 6.97 7.07 1weeA3 HIS 42 HE1 0.01 -0.02 0.05 -0.04 7.75 7.74 1weeA3 THR 43 H 0.10 0.45 0.35 -0.55 8.28 8.63 1weeA3 THR 43 HA -0.10 0.06 0.32 -0.75 4.39 3.91 1weeA3 THR 43 HB -0.04 0.13 -0.01 -0.04 4.32 4.35 1weeA3 THR 43 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 1weeA3 ARG 44 H 0.04 -0.02 -0.32 -0.55 8.46 7.62 1weeA3 ARG 44 HA -0.01 0.22 0.40 -0.75 4.34 4.20 1weeA3 ARG 44 HB2 -0.03 0.04 -0.03 -0.04 1.90 1.84 1weeA3 ARG 44 HB3 -0.02 0.02 0.05 -0.04 1.80 1.80 1weeA3 ARG 44 HG2 -0.06 -0.01 0.06 -0.04 1.67 1.62 1weeA3 ARG 44 HG3 -0.05 -0.12 0.01 -0.04 1.67 1.46 1weeA3 ARG 44 HD2 -0.26 -0.03 -0.00 -0.04 3.22 2.89 1weeA3 ARG 44 HD3 -0.09 0.05 -0.04 -0.04 3.22 3.11 1weeA3 CYS 45 H 0.09 0.00 -0.19 -0.55 8.50 7.86 1weeA3 CYS 45 HA 0.07 0.13 0.46 -0.75 4.58 4.48 1weeA3 CYS 45 HB2 0.21 0.02 0.26 -0.04 2.97 3.43 1weeA3 CYS 45 HB3 0.17 0.00 0.06 -0.04 2.97 3.16 1weeA3 ILE 46 H 0.06 0.55 -0.02 -0.55 8.25 8.29 1weeA3 ILE 46 HA 0.09 -0.00 0.34 -0.75 4.18 3.85 1weeA3 ILE 46 HB -0.15 0.01 -0.03 -0.04 1.89 1.68 1weeA3 ILE 46 HG12 -0.12 0.04 0.01 -0.04 1.49 1.38 1weeA3 ILE 46 HG13 -0.11 0.08 -0.23 -0.04 1.21 0.91 1weeA3 ILE 46 HG23 -0.10 -0.04 -0.09 -0.04 0.93 0.66 1weeA3 ILE 46 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.18 1weeA3 GLY 47 H 0.00 -0.01 -0.74 -0.55 8.43 7.14 1weeA3 GLY 47 HA2 0.02 0.05 0.18 -0.51 4.01 3.76 1weeA3 GLY 47 HA3 0.02 0.18 0.92 -0.51 4.01 4.62 1weeA3 ILE 48 H -0.02 0.29 0.23 -0.55 8.25 8.20 1weeA3 ILE 48 HA -0.02 0.06 0.85 -0.75 4.18 4.31 1weeA3 ILE 48 HB -0.07 0.01 0.15 -0.04 1.89 1.93 1weeA3 ILE 48 HG12 -0.04 0.19 -0.16 -0.04 1.49 1.43 1weeA3 ILE 48 HG13 -0.09 -0.10 -0.44 -0.04 1.21 0.53 1weeA3 ILE 48 HG23 -0.04 0.05 -0.14 -0.04 0.93 0.76 1weeA3 ILE 48 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 1weeA3 ASN 49 H -0.01 0.13 0.09 -0.55 8.53 8.18 1weeA3 ASN 49 HA -0.01 0.07 0.42 -0.75 4.76 4.48 1weeA3 ASN 49 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 1weeA3 ASN 49 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 1weeA3 ASN 49 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 1weeA3 ASN 49 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1weeA3 ASN 50 H -0.01 0.14 0.09 -0.55 8.53 8.20 1weeA3 ASN 50 HA -0.01 0.23 0.60 -0.75 4.76 4.83 1weeA3 ASN 50 HB2 -0.01 0.05 0.22 -0.04 2.88 3.11 1weeA3 ASN 50 HB3 -0.01 -0.05 0.12 -0.04 2.79 2.81 1weeA3 ASN 50 HD21 -0.01 -0.00 0.08 -0.04 7.03 7.06 1weeA3 ASN 50 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 1weeA3 ALA 51 H -0.01 0.12 -0.72 -0.55 8.40 7.25 1weeA3 ALA 51 HA -0.01 0.22 0.88 -0.75 4.34 4.67 1weeA3 ALA 51 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1weeA3 ASP 52 H -0.01 -0.07 0.03 -0.55 8.40 7.80 1weeA3 ASP 52 HA -0.01 0.11 0.58 -0.75 4.63 4.56 1weeA3 ASP 52 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 1weeA3 ASP 52 HB3 -0.01 0.09 0.05 -0.04 2.70 2.78 1weeA3 ALA 53 H -0.01 0.04 0.12 -0.55 8.40 8.01 1weeA3 ALA 53 HA -0.01 0.13 0.49 -0.75 4.34 4.19 1weeA3 ALA 53 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1weeA3 LEU 54 H -0.02 0.09 0.10 -0.55 8.37 8.00 1weeA3 LEU 54 HA -0.04 0.19 0.66 -0.75 4.35 4.41 1weeA3 LEU 54 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.53 1weeA3 LEU 54 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.59 1weeA3 LEU 54 HG -0.02 -0.05 -0.03 -0.04 1.64 1.49 1weeA3 LEU 54 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1weeA3 LEU 54 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1weeA3 PRO 55 HA -0.01 0.01 0.42 -0.51 4.44 4.35 1weeA3 PRO 55 HB2 0.02 0.17 -0.00 -0.04 2.28 2.42 1weeA3 PRO 55 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1weeA3 PRO 55 HG2 0.00 -0.01 -0.08 -0.04 2.03 1.90 1weeA3 PRO 55 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 1weeA3 PRO 55 HD2 -0.07 0.05 0.12 -0.04 3.68 3.74 1weeA3 PRO 55 HD3 -0.05 0.21 0.15 -0.04 3.65 3.91 1weeA3 SER 56 H -0.00 0.13 0.16 -0.55 8.46 8.20 1weeA3 SER 56 HA -0.01 0.06 0.32 -0.75 4.49 4.10 1weeA3 SER 56 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1weeA3 SER 56 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1weeA3 LYS 57 H 0.01 0.06 -0.39 -0.55 8.42 7.54 1weeA3 LYS 57 HA 0.00 0.18 0.87 -0.75 4.32 4.62 1weeA3 LYS 57 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.74 1weeA3 LYS 57 HB3 -0.02 -0.05 -0.12 -0.04 1.79 1.56 1weeA3 LYS 57 HG2 -0.03 0.00 -0.08 -0.04 1.46 1.32 1weeA3 LYS 57 HG3 -0.02 0.06 0.04 -0.04 1.46 1.49 1weeA3 LYS 57 HD2 -0.01 0.20 -0.58 -0.04 1.69 1.26 1weeA3 LYS 57 HD3 -0.01 -0.07 -0.21 -0.04 1.68 1.35 1weeA3 LYS 57 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1weeA3 LYS 57 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.87 1weeA3 PHE 58 H 0.03 0.13 0.13 -0.55 8.34 8.08 1weeA3 PHE 58 HA -0.09 0.20 0.87 -0.75 4.62 4.83 1weeA3 PHE 58 HB2 -0.09 0.13 -0.11 -0.04 3.15 3.04 1weeA3 PHE 58 HB3 -0.11 0.04 0.04 -0.04 3.06 2.99 1weeA3 PHE 58 HD2 -0.14 0.08 -0.22 -0.04 7.28 6.96 1weeA3 PHE 58 HE2 -0.19 0.10 -0.14 -0.04 7.38 7.10 1weeA3 PHE 58 HZ -0.45 -0.04 -0.09 -0.04 7.32 6.69 1weeA3 LEU 59 H -0.19 0.30 0.04 -0.55 8.37 7.98 1weeA3 LEU 59 HA -0.51 -0.00 0.99 -0.75 4.35 4.08 1weeA3 LEU 59 HB2 -0.17 0.07 0.10 -0.04 1.64 1.60 1weeA3 LEU 59 HB3 -0.20 0.00 -0.02 -0.04 1.64 1.38 1weeA3 LEU 59 HG -0.14 -0.09 -0.31 -0.04 1.64 1.06 1weeA3 LEU 59 HD13 -0.07 0.04 -0.08 -0.04 0.93 0.77 1weeA3 LEU 59 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1weeA3 CYS 60 H -0.72 0.08 0.14 -0.55 8.50 7.46 1weeA3 CYS 60 HA -0.61 0.12 0.41 -0.75 4.58 3.75 1weeA3 CYS 60 HB2 -0.30 0.05 0.09 -0.04 2.97 2.76 1weeA3 CYS 60 HB3 -0.51 0.11 0.14 -0.04 2.97 2.67 1weeA3 PHE 61 H -0.68 0.18 0.17 -0.55 8.34 7.46 1weeA3 PHE 61 HA -0.04 0.12 0.33 -0.75 4.62 4.27 1weeA3 PHE 61 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.11 1weeA3 PHE 61 HB3 -0.01 0.08 0.02 -0.04 3.06 3.12 1weeA3 PHE 61 HD2 0.00 -0.01 0.06 -0.04 7.28 7.29 1weeA3 PHE 61 HE2 0.03 0.01 0.03 -0.04 7.38 7.41 1weeA3 PHE 61 HZ 0.03 0.11 0.06 -0.04 7.32 7.48 1weeA3 ARG 62 H 0.09 0.00 -0.40 -0.55 8.46 7.60 1weeA3 ARG 62 HA 0.05 0.11 0.32 -0.75 4.34 4.07 1weeA3 ARG 62 HB2 0.02 -0.11 0.05 -0.04 1.90 1.82 1weeA3 ARG 62 HB3 0.02 0.07 -0.05 -0.04 1.80 1.79 1weeA3 ARG 62 HG2 0.09 -0.03 0.00 -0.04 1.67 1.68 1weeA3 ARG 62 HG3 0.07 0.03 -0.01 -0.04 1.67 1.72 1weeA3 ARG 62 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 1weeA3 ARG 62 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1weeA3 CYS 63 H -0.07 0.06 -0.11 -0.55 8.50 7.84 1weeA3 CYS 63 HA -0.04 0.04 0.35 -0.75 4.58 4.17 1weeA3 CYS 63 HB2 -0.17 0.10 0.10 -0.04 2.97 2.96 1weeA3 CYS 63 HB3 -0.11 0.07 -0.04 -0.04 2.97 2.85 1weeA3 ILE 64 H -0.07 0.25 -0.24 -0.55 8.25 7.64 1weeA3 ILE 64 HA -0.03 -0.03 0.28 -0.75 4.18 3.64 1weeA3 ILE 64 HB 0.03 0.18 0.01 -0.04 1.89 2.07 1weeA3 ILE 64 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.39 1weeA3 ILE 64 HG13 -0.07 -0.10 -0.02 -0.04 1.21 0.98 1weeA3 ILE 64 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1weeA3 ILE 64 HD13 -0.11 0.00 -0.38 -0.04 0.88 0.36 1weeA3 GLU 65 H 0.01 0.31 -0.72 -0.55 8.60 7.65 1weeA3 GLU 65 HA 0.01 0.07 0.69 -0.75 4.29 4.31 1weeA3 GLU 65 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 1weeA3 GLU 65 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.89 1weeA3 GLU 65 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 1weeA3 GLU 65 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 1weeA3 LEU 66 H -0.01 0.49 0.28 -0.55 8.37 8.59 1weeA3 LEU 66 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 1weeA3 LEU 66 HB2 -0.00 -0.09 0.01 -0.04 1.64 1.52 1weeA3 LEU 66 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.65 1weeA3 LEU 66 HG -0.01 0.03 -0.33 -0.04 1.64 1.28 1weeA3 LEU 66 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1weeA3 LEU 66 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.72 1weeA3 SER 67 H -0.02 0.57 -0.15 -0.55 8.46 8.32 1weeA3 SER 67 HA -0.02 -0.12 0.27 -0.75 4.49 3.87 1weeA3 SER 67 HB2 -0.03 -0.11 -0.06 -0.04 3.95 3.71 1weeA3 SER 67 HB3 -0.02 0.14 -0.05 -0.04 3.93 3.97 1weeA3 GLY 68 H -0.01 0.01 0.07 -0.55 8.43 7.96 1weeA3 GLY 68 HA2 -0.01 0.17 0.70 -0.51 4.01 4.37 1weeA3 GLY 68 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 1weeA3 PRO 69 HA -0.00 0.06 0.47 -0.51 4.44 4.46 1weeA3 PRO 69 HB2 -0.00 0.01 0.18 -0.04 2.28 2.42 1weeA3 PRO 69 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 1weeA3 PRO 69 HG2 -0.00 0.02 0.16 -0.04 2.03 2.17 1weeA3 PRO 69 HG3 -0.00 0.03 0.12 -0.04 2.03 2.13 1weeA3 PRO 69 HD2 -0.00 0.14 0.18 -0.04 3.68 3.95 1weeA3 PRO 69 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 1weeA3 SER 70 H -0.01 0.43 0.40 -0.55 8.46 8.74 1weeA3 SER 70 HA -0.01 0.09 0.58 -0.75 4.49 4.39 1weeA3 SER 70 HB2 -0.01 -0.00 -0.13 -0.04 3.95 3.77 1weeA3 SER 70 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.99 1weeA3 SER 71 H -0.01 0.23 0.19 -0.55 8.46 8.33 1weeA3 SER 71 HA -0.01 0.18 0.82 -0.75 4.49 4.73 1weeA3 SER 71 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 1weeA3 SER 71 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.91 1weeA3 GLY 72 H -0.01 0.13 0.06 -0.55 8.43 8.06 1weeA3 GLY 72 HA2 -0.01 0.04 0.17 -0.51 4.01 3.71 1weeA3 GLY 72 HA3 -0.01 0.28 0.78 -0.51 4.01 4.55