============================================================================= 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 0.747 16.274 0.838 -99.200 -91.000 TRP6 15 1.020 1.859 15.279 -0.990 -99.200 -91.000 TRP 40 1.040 2.491 10.908 1.249 -99.200 -91.000 TRP6 40 1.020 2.459 10.910 -1.110 -99.200 -91.000 HIS 41 0.900 4.855 4.292 6.269 -99.200 -91.000 HIS 42 0.900 11.860 7.178 3.974 -99.200 -91.000 PHE 58 1.000 1.646 0.072 1.124 -99.200 -91.000 PHE 61 1.000 3.064 -3.579 7.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA16 GLY 1 HA2 0.01 -0.03 0.16 -0.51 4.01 3.64 1weeA16 GLY 1 HA3 0.01 -0.05 0.12 -0.51 4.01 3.58 1weeA16 SER 2 H 0.01 0.14 0.04 -0.55 8.46 8.10 1weeA16 SER 2 HA 0.01 -0.04 0.43 -0.75 4.49 4.14 1weeA16 SER 2 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 1weeA16 SER 2 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 1weeA16 SER 3 H 0.01 0.06 0.19 -0.55 8.46 8.17 1weeA16 SER 3 HA 0.01 0.01 0.32 -0.75 4.49 4.08 1weeA16 SER 3 HB2 0.01 0.02 0.16 -0.04 3.95 4.09 1weeA16 SER 3 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1weeA16 GLY 4 H 0.01 0.11 0.05 -0.55 8.43 8.06 1weeA16 GLY 4 HA2 0.01 0.13 0.82 -0.51 4.01 4.47 1weeA16 GLY 4 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1weeA16 SER 5 H 0.01 0.16 -0.01 -0.55 8.46 8.07 1weeA16 SER 5 HA 0.01 0.20 0.88 -0.75 4.49 4.83 1weeA16 SER 5 HB2 0.01 -0.02 0.00 -0.04 3.95 3.90 1weeA16 SER 5 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 1weeA16 SER 6 H 0.01 0.12 0.13 -0.55 8.46 8.18 1weeA16 SER 6 HA 0.01 -0.03 0.40 -0.75 4.49 4.12 1weeA16 SER 6 HB2 0.01 0.01 0.19 -0.04 3.95 4.13 1weeA16 SER 6 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1weeA16 GLY 7 H 0.01 0.06 0.20 -0.55 8.43 8.15 1weeA16 GLY 7 HA2 0.01 0.15 0.46 -0.51 4.01 4.11 1weeA16 GLY 7 HA3 0.01 -0.06 0.43 -0.51 4.01 3.87 1weeA16 MET 8 H 0.00 0.13 0.06 -0.55 8.47 8.12 1weeA16 MET 8 HA 0.01 0.29 0.79 -0.75 4.52 4.86 1weeA16 MET 8 HB2 0.00 0.02 0.16 -0.04 2.15 2.30 1weeA16 MET 8 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 1weeA16 MET 8 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 1weeA16 MET 8 HG3 0.00 0.02 0.06 -0.04 2.56 2.60 1weeA16 MET 8 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1weeA16 GLU 9 H 0.01 0.17 -0.48 -0.55 8.60 7.75 1weeA16 GLU 9 HA 0.00 0.11 0.68 -0.75 4.29 4.32 1weeA16 GLU 9 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1weeA16 GLU 9 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1weeA16 GLU 9 HG2 0.00 0.03 -0.03 -0.04 2.34 2.29 1weeA16 GLU 9 HG3 -0.00 -0.10 -0.25 -0.04 2.34 1.94 1weeA16 ARG 10 H -0.00 0.18 0.10 -0.55 8.46 8.19 1weeA16 ARG 10 HA 0.01 0.18 0.52 -0.75 4.34 4.29 1weeA16 ARG 10 HB2 -0.00 0.03 0.16 -0.04 1.90 2.04 1weeA16 ARG 10 HB3 -0.00 0.02 0.08 -0.04 1.80 1.85 1weeA16 ARG 10 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.60 1weeA16 ARG 10 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1weeA16 ARG 10 HD2 -0.01 -0.04 0.11 -0.04 3.22 3.25 1weeA16 ARG 10 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1weeA16 GLY 11 H 0.00 0.32 -0.73 -0.55 8.43 7.47 1weeA16 GLY 11 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 1weeA16 GLY 11 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 1weeA16 VAL 12 H -0.00 0.10 0.12 -0.55 8.24 7.91 1weeA16 VAL 12 HA 0.01 -0.07 0.40 -0.75 4.13 3.71 1weeA16 VAL 12 HB 0.14 -0.09 0.14 -0.04 2.12 2.27 1weeA16 VAL 12 HG13 -0.05 0.00 0.19 -0.04 0.97 1.07 1weeA16 VAL 12 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 1weeA16 ASP 13 H 0.11 -0.12 0.20 -0.55 8.40 8.05 1weeA16 ASP 13 HA 0.07 0.28 0.89 -0.75 4.63 5.12 1weeA16 ASP 13 HB2 0.06 0.04 0.03 -0.04 2.71 2.80 1weeA16 ASP 13 HB3 0.05 0.10 0.00 -0.04 2.70 2.82 1weeA16 ASN 14 H 0.22 -0.03 0.18 -0.55 8.53 8.37 1weeA16 ASN 14 HA 0.11 0.22 0.64 -0.75 4.76 4.98 1weeA16 ASN 14 HB2 0.41 -0.08 0.15 -0.04 2.88 3.31 1weeA16 ASN 14 HB3 0.10 0.05 0.04 -0.04 2.79 2.94 1weeA16 ASN 14 HD21 0.06 0.06 0.03 -0.04 7.03 7.13 1weeA16 ASN 14 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 1weeA16 TRP 15 H 0.63 -0.06 0.05 -0.55 7.97 8.04 1weeA16 TRP 15 HA 0.34 0.15 0.60 -0.75 4.62 4.96 1weeA16 TRP 15 HB2 0.02 -0.01 0.20 -0.04 3.23 3.40 1weeA16 TRP 15 HB3 0.07 -0.06 0.05 -0.04 3.23 3.25 1weeA16 TRP 15 HD1 0.07 -0.16 0.10 -0.04 7.22 7.19 1weeA16 TRP 15 HE1 0.06 0.04 0.01 -0.04 10.20 10.28 1weeA16 TRP 15 HE3 -1.34 -0.07 -0.03 -0.04 7.59 6.11 1weeA16 TRP 15 HZ2 0.06 0.04 -0.00 -0.04 7.44 7.49 1weeA16 TRP 15 HZ3 -1.52 -0.01 -0.04 -0.04 7.13 5.52 1weeA16 TRP 15 HH2 -0.03 0.03 -0.01 -0.04 7.19 7.14 1weeA16 LYS 16 H 0.26 0.38 0.22 -0.55 8.42 8.73 1weeA16 LYS 16 HA 0.15 0.22 0.41 -0.75 4.32 4.35 1weeA16 LYS 16 HB2 0.07 0.15 0.06 -0.04 1.87 2.12 1weeA16 LYS 16 HB3 0.07 -0.09 0.18 -0.04 1.79 1.91 1weeA16 LYS 16 HG2 0.07 -0.06 0.14 -0.04 1.46 1.56 1weeA16 LYS 16 HG3 0.06 0.08 -0.01 -0.04 1.46 1.56 1weeA16 LYS 16 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.47 1weeA16 LYS 16 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 1weeA16 LYS 16 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1weeA16 LYS 16 HE3 0.03 0.03 -0.03 -0.04 2.99 2.97 1weeA16 VAL 17 H 0.42 0.12 -1.04 -0.55 8.24 7.19 1weeA16 VAL 17 HA 0.34 -0.08 0.27 -0.75 4.13 3.91 1weeA16 VAL 17 HB -0.08 -0.09 -0.06 -0.04 2.12 1.85 1weeA16 VAL 17 HG13 0.01 0.05 -0.12 -0.04 0.97 0.88 1weeA16 VAL 17 HG23 -0.07 -0.02 -0.40 -0.04 0.95 0.42 1weeA16 ASP 18 H -0.03 0.37 0.46 -0.55 8.40 8.66 1weeA16 ASP 18 HA -0.03 0.39 1.00 -0.75 4.63 5.24 1weeA16 ASP 18 HB2 0.03 0.03 -0.15 -0.04 2.71 2.57 1weeA16 ASP 18 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1weeA16 CYS 19 H -0.04 0.35 0.23 -0.55 8.50 8.49 1weeA16 CYS 19 HA 0.03 0.26 1.01 -0.75 4.58 5.13 1weeA16 CYS 19 HB2 -0.18 0.06 -0.04 -0.04 2.97 2.77 1weeA16 CYS 19 HB3 0.03 -0.16 0.10 -0.04 2.97 2.90 1weeA16 LYS 20 H 0.19 0.18 0.18 -0.55 8.42 8.41 1weeA16 LYS 20 HA 0.09 0.16 0.37 -0.75 4.32 4.18 1weeA16 LYS 20 HB2 0.08 0.09 0.08 -0.04 1.87 2.08 1weeA16 LYS 20 HB3 0.12 0.02 0.13 -0.04 1.79 2.03 1weeA16 LYS 20 HG2 0.12 -0.05 -0.06 -0.04 1.46 1.43 1weeA16 LYS 20 HG3 0.10 0.08 -0.01 -0.04 1.46 1.58 1weeA16 LYS 20 HD2 0.17 0.05 0.09 -0.04 1.69 1.96 1weeA16 LYS 20 HD3 0.21 -0.18 0.14 -0.04 1.68 1.81 1weeA16 LYS 20 HE2 0.14 -0.05 0.02 -0.04 2.99 3.06 1weeA16 LYS 20 HE3 0.11 0.07 0.01 -0.04 2.99 3.14 1weeA16 CYS 21 H 0.13 -0.10 -0.38 -0.55 8.50 7.60 1weeA16 CYS 21 HA 0.07 0.13 0.40 -0.75 4.58 4.43 1weeA16 CYS 21 HB2 0.18 -0.13 0.03 -0.04 2.97 3.00 1weeA16 CYS 21 HB3 0.10 0.08 0.01 -0.04 2.97 3.11 1weeA16 GLY 22 H 0.07 -0.02 -0.16 -0.55 8.43 7.77 1weeA16 GLY 22 HA2 0.04 0.10 0.20 -0.51 4.01 3.83 1weeA16 GLY 22 HA3 0.04 0.23 0.90 -0.51 4.01 4.67 1weeA16 THR 23 H 0.04 -0.13 0.14 -0.55 8.28 7.78 1weeA16 THR 23 HA 0.02 0.14 0.76 -0.75 4.39 4.56 1weeA16 THR 23 HB -0.07 -0.11 0.11 -0.04 4.32 4.21 1weeA16 THR 23 HG23 -0.03 -0.11 -0.05 -0.04 1.22 0.99 1weeA16 LYS 24 H -0.01 0.15 0.23 -0.55 8.42 8.24 1weeA16 LYS 24 HA -0.00 0.24 0.81 -0.75 4.32 4.62 1weeA16 LYS 24 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.92 1weeA16 LYS 24 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 1weeA16 LYS 24 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1weeA16 LYS 24 HG3 -0.02 -0.07 0.09 -0.04 1.46 1.42 1weeA16 LYS 24 HD2 -0.03 0.01 -0.58 -0.04 1.69 1.05 1weeA16 LYS 24 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1weeA16 LYS 24 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 1weeA16 LYS 24 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.78 1weeA16 ASP 25 H -0.04 0.04 0.07 -0.55 8.40 7.92 1weeA16 ASP 25 HA -0.10 0.17 0.64 -0.75 4.63 4.58 1weeA16 ASP 25 HB2 -0.09 0.05 -0.12 -0.04 2.71 2.52 1weeA16 ASP 25 HB3 -0.08 0.01 -0.08 -0.04 2.70 2.51 1weeA16 ASP 26 H -0.24 0.14 0.08 -0.55 8.40 7.83 1weeA16 ASP 26 HA -0.14 -0.05 0.33 -0.75 4.63 4.01 1weeA16 ASP 26 HB2 -0.19 0.05 -0.09 -0.04 2.71 2.44 1weeA16 ASP 26 HB3 -0.36 -0.02 0.06 -0.04 2.70 2.33 1weeA16 ASP 27 H -0.01 0.04 0.20 -0.55 8.40 8.08 1weeA16 ASP 27 HA -0.03 0.18 0.61 -0.75 4.63 4.65 1weeA16 ASP 27 HB2 0.11 -0.15 0.22 -0.04 2.71 2.85 1weeA16 ASP 27 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1weeA16 GLY 28 H 0.04 -0.10 0.15 -0.55 8.43 7.97 1weeA16 GLY 28 HA2 -0.02 0.14 0.37 -0.51 4.01 3.98 1weeA16 GLY 28 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1weeA16 GLU 29 H 0.05 -0.11 0.16 -0.55 8.60 8.16 1weeA16 GLU 29 HA 0.03 0.16 0.56 -0.75 4.29 4.28 1weeA16 GLU 29 HB2 0.12 -0.07 0.08 -0.04 2.09 2.18 1weeA16 GLU 29 HB3 0.04 0.02 0.09 -0.04 1.99 2.11 1weeA16 GLU 29 HG2 -0.11 0.03 0.03 -0.04 2.34 2.25 1weeA16 GLU 29 HG3 -0.03 0.08 -0.00 -0.04 2.34 2.35 1weeA16 ARG 30 H 0.05 0.12 0.15 -0.55 8.46 8.23 1weeA16 ARG 30 HA 0.07 0.10 0.37 -0.75 4.34 4.13 1weeA16 ARG 30 HB2 0.05 0.08 0.12 -0.04 1.90 2.11 1weeA16 ARG 30 HB3 0.06 -0.07 0.02 -0.04 1.80 1.78 1weeA16 ARG 30 HG2 0.06 0.03 -0.09 -0.04 1.67 1.63 1weeA16 ARG 30 HG3 0.11 -0.01 -0.01 -0.04 1.67 1.71 1weeA16 ARG 30 HD2 0.05 0.04 0.02 -0.04 3.22 3.29 1weeA16 ARG 30 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 1weeA16 MET 31 H 0.15 0.28 0.18 -0.55 8.47 8.54 1weeA16 MET 31 HA 0.18 0.13 0.72 -0.75 4.52 4.80 1weeA16 MET 31 HB2 0.23 0.03 -0.11 -0.04 2.15 2.26 1weeA16 MET 31 HB3 0.29 -0.14 -0.15 -0.04 2.03 1.99 1weeA16 MET 31 HG2 0.03 -0.08 -0.32 -0.04 2.63 2.22 1weeA16 MET 31 HG3 0.09 0.18 -0.75 -0.04 2.56 2.05 1weeA16 MET 31 HE3 -0.12 -0.04 -0.20 -0.04 2.10 1.70 1weeA16 LEU 32 H 0.24 0.18 0.17 -0.55 8.37 8.41 1weeA16 LEU 32 HA 0.18 0.19 0.85 -0.75 4.35 4.82 1weeA16 LEU 32 HB2 -0.00 0.12 -0.02 -0.04 1.64 1.69 1weeA16 LEU 32 HB3 0.04 0.00 -0.19 -0.04 1.64 1.46 1weeA16 LEU 32 HG -0.04 -0.03 -0.19 -0.04 1.64 1.34 1weeA16 LEU 32 HD13 -0.33 0.01 -0.08 -0.04 0.93 0.50 1weeA16 LEU 32 HD23 -0.10 -0.06 0.09 -0.04 0.89 0.78 1weeA16 ALA 33 H -0.76 0.22 0.01 -0.55 8.40 7.33 1weeA16 ALA 33 HA -0.47 0.14 -0.05 -0.75 4.34 3.20 1weeA16 ALA 33 HB3 -1.64 0.03 -0.23 -0.04 1.41 -0.47 1weeA16 CYS 34 H -0.14 0.14 0.07 -0.55 8.50 8.02 1weeA16 CYS 34 HA -0.08 0.15 0.36 -0.75 4.58 4.25 1weeA16 CYS 34 HB2 -0.21 0.06 0.19 -0.04 2.97 2.97 1weeA16 CYS 34 HB3 -0.13 -0.24 0.33 -0.04 2.97 2.89 1weeA16 ASP 35 H -0.11 0.25 0.33 -0.55 8.40 8.32 1weeA16 ASP 35 HA -0.16 0.07 0.27 -0.75 4.63 4.05 1weeA16 ASP 35 HB2 -0.08 0.01 0.22 -0.04 2.71 2.82 1weeA16 ASP 35 HB3 -0.10 -0.02 0.14 -0.04 2.70 2.68 1weeA16 GLY 36 H -0.16 -0.09 -0.57 -0.55 8.43 7.06 1weeA16 GLY 36 HA2 -0.10 0.12 0.42 -0.51 4.01 3.94 1weeA16 GLY 36 HA3 -0.12 -0.12 0.31 -0.51 4.01 3.57 1weeA16 CYS 37 H -0.13 -0.14 0.08 -0.55 8.50 7.77 1weeA16 CYS 37 HA -0.07 0.15 0.50 -0.75 4.58 4.41 1weeA16 CYS 37 HB2 -0.07 -0.23 0.18 -0.04 2.97 2.80 1weeA16 CYS 37 HB3 -0.05 0.10 0.04 -0.04 2.97 3.02 1weeA16 GLY 38 H -0.14 -0.21 0.13 -0.55 8.43 7.66 1weeA16 GLY 38 HA2 -0.32 0.00 0.01 -0.51 4.01 3.20 1weeA16 GLY 38 HA3 -0.20 0.32 0.88 -0.51 4.01 4.50 1weeA16 VAL 39 H -0.14 -0.10 0.20 -0.55 8.24 7.65 1weeA16 VAL 39 HA -0.00 0.17 0.87 -0.75 4.13 4.41 1weeA16 VAL 39 HB 0.03 0.07 0.01 -0.04 2.12 2.19 1weeA16 VAL 39 HG13 0.11 -0.06 0.17 -0.04 0.97 1.16 1weeA16 VAL 39 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 1weeA16 TRP 40 H 0.25 0.11 -0.19 -0.55 7.97 7.60 1weeA16 TRP 40 HA 0.05 0.21 -0.16 -0.75 4.62 3.96 1weeA16 TRP 40 HB2 -0.01 -0.01 -0.16 -0.04 3.23 3.01 1weeA16 TRP 40 HB3 0.03 -0.07 -0.21 -0.04 3.23 2.94 1weeA16 TRP 40 HD1 0.10 -0.04 -0.16 -0.04 7.22 7.08 1weeA16 TRP 40 HE1 -0.16 0.02 -0.02 -0.04 10.20 9.99 1weeA16 TRP 40 HE3 0.08 -0.08 -0.67 -0.04 7.59 6.88 1weeA16 TRP 40 HZ2 -1.68 0.05 -0.05 -0.04 7.44 5.72 1weeA16 TRP 40 HZ3 0.08 0.15 -0.03 -0.04 7.13 7.29 1weeA16 TRP 40 HH2 -0.10 0.06 -0.03 -0.04 7.19 7.09 1weeA16 HIS 41 H 0.25 0.04 0.14 -0.55 8.41 8.30 1weeA16 HIS 41 HA 0.02 0.09 0.58 -0.75 4.63 4.57 1weeA16 HIS 41 HB2 0.06 0.06 -0.03 -0.04 3.26 3.30 1weeA16 HIS 41 HB3 0.03 -0.01 -0.12 -0.04 3.20 3.06 1weeA16 HIS 41 HD2 0.10 0.07 -0.13 -0.04 6.97 6.97 1weeA16 HIS 41 HE1 0.08 -0.10 0.15 -0.04 7.75 7.84 1weeA16 HIS 42 H -0.01 0.14 0.06 -0.55 8.41 8.06 1weeA16 HIS 42 HA 0.07 0.24 0.42 -0.75 4.63 4.61 1weeA16 HIS 42 HB2 0.09 0.00 0.22 -0.04 3.26 3.53 1weeA16 HIS 42 HB3 0.05 -0.08 0.12 -0.04 3.20 3.24 1weeA16 HIS 42 HD2 0.04 0.13 -0.05 -0.04 6.97 7.04 1weeA16 HIS 42 HE1 0.02 0.03 -0.00 -0.04 7.75 7.76 1weeA16 THR 43 H 0.13 0.40 0.30 -0.55 8.28 8.55 1weeA16 THR 43 HA -0.04 0.04 0.29 -0.75 4.39 3.93 1weeA16 THR 43 HB -0.01 0.04 -0.10 -0.04 4.32 4.21 1weeA16 THR 43 HG23 0.04 0.00 -0.18 -0.04 1.22 1.05 1weeA16 ARG 44 H 0.07 -0.04 -0.63 -0.55 8.46 7.31 1weeA16 ARG 44 HA 0.01 0.55 0.35 -0.75 4.34 4.50 1weeA16 ARG 44 HB2 0.00 0.07 -0.02 -0.04 1.90 1.91 1weeA16 ARG 44 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 1weeA16 ARG 44 HG2 0.02 -0.16 -0.02 -0.04 1.67 1.48 1weeA16 ARG 44 HG3 0.00 0.07 -0.08 -0.04 1.67 1.62 1weeA16 ARG 44 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1weeA16 ARG 44 HD3 -0.18 -0.05 -0.00 -0.04 3.22 2.94 1weeA16 CYS 45 H 0.12 0.03 -0.05 -0.55 8.50 8.05 1weeA16 CYS 45 HA 0.07 0.06 0.34 -0.75 4.58 4.30 1weeA16 CYS 45 HB2 0.21 0.03 0.16 -0.04 2.97 3.32 1weeA16 CYS 45 HB3 0.15 0.00 -0.00 -0.04 2.97 3.08 1weeA16 ILE 46 H 0.04 0.34 -0.47 -0.55 8.25 7.60 1weeA16 ILE 46 HA 0.04 0.05 0.48 -0.75 4.18 3.99 1weeA16 ILE 46 HB -0.16 -0.02 0.01 -0.04 1.89 1.68 1weeA16 ILE 46 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.28 1weeA16 ILE 46 HG13 -0.10 -0.05 0.00 -0.04 1.21 1.02 1weeA16 ILE 46 HG23 -0.16 -0.03 -0.11 -0.04 0.93 0.59 1weeA16 ILE 46 HD13 -0.40 -0.03 -0.03 -0.04 0.88 0.38 1weeA16 GLY 47 H 0.00 0.25 -0.37 -0.55 8.43 7.77 1weeA16 GLY 47 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 1weeA16 GLY 47 HA3 0.01 0.07 0.69 -0.51 4.01 4.26 1weeA16 ILE 48 H -0.04 0.06 0.03 -0.55 8.25 7.74 1weeA16 ILE 48 HA -0.02 -0.06 0.31 -0.75 4.18 3.65 1weeA16 ILE 48 HB -0.02 -0.13 -0.32 -0.04 1.89 1.38 1weeA16 ILE 48 HG12 -0.10 0.03 0.13 -0.04 1.49 1.50 1weeA16 ILE 48 HG13 -0.09 -0.08 0.02 -0.04 1.21 1.01 1weeA16 ILE 48 HG23 -0.01 0.05 -0.21 -0.04 0.93 0.71 1weeA16 ILE 48 HD13 -0.07 0.00 0.03 -0.04 0.88 0.80 1weeA16 ASN 49 H -0.00 0.06 0.14 -0.55 8.53 8.18 1weeA16 ASN 49 HA 0.00 0.23 0.85 -0.75 4.76 5.09 1weeA16 ASN 49 HB2 0.00 0.15 0.11 -0.04 2.88 3.10 1weeA16 ASN 49 HB3 0.00 -0.14 0.17 -0.04 2.79 2.78 1weeA16 ASN 49 HD21 0.00 0.04 0.08 -0.04 7.03 7.11 1weeA16 ASN 49 HD22 0.00 0.13 0.17 -0.04 7.74 8.00 1weeA16 ASN 50 H 0.00 0.18 0.15 -0.55 8.53 8.32 1weeA16 ASN 50 HA 0.01 0.04 0.29 -0.75 4.76 4.34 1weeA16 ASN 50 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.98 1weeA16 ASN 50 HB3 0.00 0.00 0.03 -0.04 2.79 2.78 1weeA16 ASN 50 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1weeA16 ASN 50 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1weeA16 ALA 51 H 0.00 -0.10 -0.41 -0.55 8.40 7.35 1weeA16 ALA 51 HA 0.00 0.13 0.59 -0.75 4.34 4.31 1weeA16 ALA 51 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1weeA16 ASP 52 H 0.00 -0.18 -0.09 -0.55 8.40 7.58 1weeA16 ASP 52 HA 0.00 -0.01 0.33 -0.75 4.63 4.20 1weeA16 ASP 52 HB2 0.00 -0.09 0.19 -0.04 2.71 2.76 1weeA16 ASP 52 HB3 -0.00 0.01 0.08 -0.04 2.70 2.74 1weeA16 ALA 53 H 0.00 0.01 0.13 -0.55 8.40 8.00 1weeA16 ALA 53 HA 0.01 0.25 0.77 -0.75 4.34 4.62 1weeA16 ALA 53 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1weeA16 LEU 54 H 0.01 0.12 0.10 -0.55 8.37 8.06 1weeA16 LEU 54 HA -0.01 0.15 0.62 -0.75 4.35 4.36 1weeA16 LEU 54 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 1weeA16 LEU 54 HB3 0.01 0.08 -0.10 -0.04 1.64 1.60 1weeA16 LEU 54 HG 0.03 -0.00 -0.10 -0.04 1.64 1.53 1weeA16 LEU 54 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1weeA16 LEU 54 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1weeA16 PRO 55 HA 0.00 0.03 0.42 -0.51 4.44 4.38 1weeA16 PRO 55 HB2 0.04 0.18 -0.06 -0.04 2.28 2.40 1weeA16 PRO 55 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1weeA16 PRO 55 HG2 -0.03 -0.02 -0.05 -0.04 2.03 1.89 1weeA16 PRO 55 HG3 -0.12 0.03 0.02 -0.04 2.03 1.93 1weeA16 PRO 55 HD2 -0.06 0.04 0.13 -0.04 3.68 3.75 1weeA16 PRO 55 HD3 -0.06 0.21 0.18 -0.04 3.65 3.93 1weeA16 SER 56 H 0.01 0.15 0.18 -0.55 8.46 8.25 1weeA16 SER 56 HA 0.01 0.05 0.32 -0.75 4.49 4.11 1weeA16 SER 56 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 1weeA16 SER 56 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1weeA16 LYS 57 H 0.02 0.06 -0.41 -0.55 8.42 7.55 1weeA16 LYS 57 HA 0.01 0.16 0.84 -0.75 4.32 4.57 1weeA16 LYS 57 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.78 1weeA16 LYS 57 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.66 1weeA16 LYS 57 HG2 0.01 -0.09 0.00 -0.04 1.46 1.34 1weeA16 LYS 57 HG3 0.01 0.00 -0.13 -0.04 1.46 1.30 1weeA16 LYS 57 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1weeA16 LYS 57 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 1weeA16 LYS 57 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 1weeA16 LYS 57 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1weeA16 PHE 58 H 0.05 0.19 0.18 -0.55 8.34 8.20 1weeA16 PHE 58 HA -0.07 0.21 0.81 -0.75 4.62 4.81 1weeA16 PHE 58 HB2 -0.06 0.12 -0.15 -0.04 3.15 3.02 1weeA16 PHE 58 HB3 -0.09 -0.01 -0.06 -0.04 3.06 2.86 1weeA16 PHE 58 HD2 -0.10 0.05 -0.13 -0.04 7.28 7.06 1weeA16 PHE 58 HE2 -0.17 0.07 -0.07 -0.04 7.38 7.16 1weeA16 PHE 58 HZ -0.40 -0.02 -0.06 -0.04 7.32 6.80 1weeA16 LEU 59 H -0.69 0.28 0.04 -0.55 8.37 7.45 1weeA16 LEU 59 HA -0.54 -0.02 0.88 -0.75 4.35 3.91 1weeA16 LEU 59 HB2 -0.23 0.06 0.03 -0.04 1.64 1.46 1weeA16 LEU 59 HB3 -0.25 0.01 -0.01 -0.04 1.64 1.35 1weeA16 LEU 59 HG -0.17 0.02 -0.39 -0.04 1.64 1.06 1weeA16 LEU 59 HD13 -0.09 0.03 -0.12 -0.04 0.93 0.71 1weeA16 LEU 59 HD23 -0.17 -0.02 0.04 -0.04 0.89 0.70 1weeA16 CYS 60 H -0.69 0.05 0.11 -0.55 8.50 7.42 1weeA16 CYS 60 HA -0.67 0.12 0.38 -0.75 4.58 3.65 1weeA16 CYS 60 HB2 -0.19 0.07 0.16 -0.04 2.97 2.97 1weeA16 CYS 60 HB3 -0.22 0.05 0.21 -0.04 2.97 2.96 1weeA16 PHE 61 H -0.75 0.17 0.20 -0.55 8.34 7.41 1weeA16 PHE 61 HA -0.05 0.14 0.42 -0.75 4.62 4.36 1weeA16 PHE 61 HB2 -0.03 -0.06 0.14 -0.04 3.15 3.16 1weeA16 PHE 61 HB3 -0.02 0.09 0.06 -0.04 3.06 3.15 1weeA16 PHE 61 HD2 -0.01 0.01 0.09 -0.04 7.28 7.32 1weeA16 PHE 61 HE2 0.00 0.03 0.05 -0.04 7.38 7.42 1weeA16 PHE 61 HZ 0.02 0.08 0.05 -0.04 7.32 7.43 1weeA16 ARG 62 H 0.09 0.05 -0.18 -0.55 8.46 7.87 1weeA16 ARG 62 HA 0.04 0.10 0.33 -0.75 4.34 4.06 1weeA16 ARG 62 HB2 -0.01 -0.12 0.04 -0.04 1.90 1.78 1weeA16 ARG 62 HB3 -0.00 0.08 -0.04 -0.04 1.80 1.80 1weeA16 ARG 62 HG2 0.07 -0.04 0.06 -0.04 1.67 1.71 1weeA16 ARG 62 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 1weeA16 ARG 62 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 1weeA16 ARG 62 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 1weeA16 CYS 63 H -0.09 0.14 -0.41 -0.55 8.50 7.59 1weeA16 CYS 63 HA -0.06 0.05 0.43 -0.75 4.58 4.25 1weeA16 CYS 63 HB2 -0.21 0.12 -0.04 -0.04 2.97 2.80 1weeA16 CYS 63 HB3 -0.14 0.05 -0.07 -0.04 2.97 2.77 1weeA16 ILE 64 H -0.09 0.44 -0.08 -0.55 8.25 7.97 1weeA16 ILE 64 HA -0.04 -0.03 0.31 -0.75 4.18 3.67 1weeA16 ILE 64 HB 0.04 0.11 0.16 -0.04 1.89 2.16 1weeA16 ILE 64 HG12 -0.04 -0.05 0.06 -0.04 1.49 1.41 1weeA16 ILE 64 HG13 -0.11 0.20 0.02 -0.04 1.21 1.27 1weeA16 ILE 64 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1weeA16 ILE 64 HD13 0.07 -0.05 0.02 -0.04 0.88 0.88 1weeA16 GLU 65 H 0.00 0.32 -0.50 -0.55 8.60 7.88 1weeA16 GLU 65 HA 0.00 0.10 0.60 -0.75 4.29 4.23 1weeA16 GLU 65 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1weeA16 GLU 65 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.92 1weeA16 GLU 65 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.23 1weeA16 GLU 65 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 1weeA16 LEU 66 H -0.02 0.39 0.11 -0.55 8.37 8.31 1weeA16 LEU 66 HA -0.01 -0.04 0.42 -0.75 4.35 3.96 1weeA16 LEU 66 HB2 -0.02 -0.05 0.13 -0.04 1.64 1.66 1weeA16 LEU 66 HB3 -0.04 -0.06 0.26 -0.04 1.64 1.77 1weeA16 LEU 66 HG -0.03 0.04 -0.29 -0.04 1.64 1.32 1weeA16 LEU 66 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1weeA16 LEU 66 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.71 1weeA16 SER 67 H -0.03 0.60 -0.19 -0.55 8.46 8.29 1weeA16 SER 67 HA -0.03 -0.11 0.28 -0.75 4.49 3.88 1weeA16 SER 67 HB2 -0.03 -0.11 0.06 -0.04 3.95 3.82 1weeA16 SER 67 HB3 -0.04 -0.09 0.01 -0.04 3.93 3.76 1weeA16 GLY 68 H -0.02 -0.03 0.06 -0.55 8.43 7.89 1weeA16 GLY 68 HA2 -0.01 0.29 0.87 -0.51 4.01 4.65 1weeA16 GLY 68 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.82 1weeA16 PRO 69 HA -0.01 0.08 0.45 -0.51 4.44 4.46 1weeA16 PRO 69 HB2 -0.01 0.00 0.10 -0.04 2.28 2.34 1weeA16 PRO 69 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 1weeA16 PRO 69 HG2 -0.01 0.00 0.16 -0.04 2.03 2.14 1weeA16 PRO 69 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1weeA16 PRO 69 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1weeA16 PRO 69 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1weeA16 SER 70 H -0.01 0.26 0.24 -0.55 8.46 8.41 1weeA16 SER 70 HA -0.01 0.18 0.86 -0.75 4.49 4.76 1weeA16 SER 70 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 1weeA16 SER 70 HB3 -0.01 0.03 -0.11 -0.04 3.93 3.80 1weeA16 SER 71 H -0.01 0.11 0.10 -0.55 8.46 8.12 1weeA16 SER 71 HA -0.01 -0.01 0.37 -0.75 4.49 4.08 1weeA16 SER 71 HB2 -0.01 0.00 0.15 -0.04 3.95 4.05 1weeA16 SER 71 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 1weeA16 GLY 72 H -0.00 0.10 0.13 -0.55 8.43 8.11 1weeA16 GLY 72 HA2 -0.00 -0.00 0.20 -0.51 4.01 3.70 1weeA16 GLY 72 HA3 -0.00 0.20 0.62 -0.51 4.01 4.32