============================================================================= 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 -1.893 12.502 4.800 -99.200 -91.000 TRP6 15 1.020 -3.376 13.941 5.939 -99.200 -91.000 TRP 40 1.040 2.542 11.296 1.045 -99.200 -91.000 TRP6 40 1.020 2.381 10.815 -1.259 -99.200 -91.000 HIS 41 0.900 3.906 4.011 6.001 -99.200 -91.000 HIS 42 0.900 10.779 6.088 4.810 -99.200 -91.000 PHE 58 1.000 1.774 -0.181 0.930 -99.200 -91.000 PHE 61 1.000 1.457 -1.735 9.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA12 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.60 1weeA12 GLY 1 HA3 0.00 -0.08 0.19 -0.51 4.01 3.61 1weeA12 SER 2 H 0.00 0.10 0.05 -0.55 8.46 8.06 1weeA12 SER 2 HA 0.00 0.13 0.71 -0.75 4.49 4.58 1weeA12 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1weeA12 SER 2 HB3 0.00 -0.01 0.21 -0.04 3.93 4.09 1weeA12 SER 3 H 0.00 0.37 0.18 -0.55 8.46 8.46 1weeA12 SER 3 HA 0.00 0.07 0.60 -0.75 4.49 4.40 1weeA12 SER 3 HB2 -0.00 0.08 -0.29 -0.04 3.95 3.70 1weeA12 SER 3 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 1weeA12 GLY 4 H 0.00 0.23 0.11 -0.55 8.43 8.22 1weeA12 GLY 4 HA2 0.00 0.16 0.88 -0.51 4.01 4.53 1weeA12 GLY 4 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1weeA12 SER 5 H -0.00 0.19 0.08 -0.55 8.46 8.18 1weeA12 SER 5 HA -0.00 0.16 0.81 -0.75 4.49 4.71 1weeA12 SER 5 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 1weeA12 SER 5 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 1weeA12 SER 6 H -0.00 0.39 0.21 -0.55 8.46 8.52 1weeA12 SER 6 HA -0.00 0.07 0.52 -0.75 4.49 4.32 1weeA12 SER 6 HB2 0.00 0.10 -0.24 -0.04 3.95 3.77 1weeA12 SER 6 HB3 0.00 0.01 -0.14 -0.04 3.93 3.76 1weeA12 GLY 7 H -0.00 0.09 0.05 -0.55 8.43 8.01 1weeA12 GLY 7 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 1weeA12 GLY 7 HA3 -0.00 0.26 0.86 -0.51 4.01 4.61 1weeA12 MET 8 H -0.01 0.13 0.07 -0.55 8.47 8.11 1weeA12 MET 8 HA -0.01 0.18 0.64 -0.75 4.52 4.58 1weeA12 MET 8 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.18 1weeA12 MET 8 HB3 -0.01 0.01 0.24 -0.04 2.03 2.23 1weeA12 MET 8 HG2 -0.01 -0.00 -0.01 -0.04 2.63 2.56 1weeA12 MET 8 HG3 -0.01 0.03 0.01 -0.04 2.56 2.55 1weeA12 MET 8 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 1weeA12 GLU 9 H -0.02 0.54 -0.18 -0.55 8.60 8.40 1weeA12 GLU 9 HA -0.03 0.08 0.76 -0.75 4.29 4.35 1weeA12 GLU 9 HB2 -0.02 0.01 -0.12 -0.04 2.09 1.92 1weeA12 GLU 9 HB3 -0.04 -0.01 -0.17 -0.04 1.99 1.73 1weeA12 GLU 9 HG2 -0.03 0.02 -0.39 -0.04 2.34 1.89 1weeA12 GLU 9 HG3 -0.04 0.00 -0.11 -0.04 2.34 2.15 1weeA12 ARG 10 H -0.03 0.12 0.08 -0.55 8.46 8.07 1weeA12 ARG 10 HA -0.02 0.14 0.55 -0.75 4.34 4.26 1weeA12 ARG 10 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.97 1weeA12 ARG 10 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 1weeA12 ARG 10 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1weeA12 ARG 10 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.61 1weeA12 ARG 10 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1weeA12 ARG 10 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1weeA12 GLY 11 H -0.04 0.14 0.08 -0.55 8.43 8.07 1weeA12 GLY 11 HA2 -0.03 0.11 0.29 -0.51 4.01 3.87 1weeA12 GLY 11 HA3 -0.03 0.09 0.35 -0.51 4.01 3.91 1weeA12 VAL 12 H -0.04 0.34 0.09 -0.55 8.24 8.09 1weeA12 VAL 12 HA -0.05 -0.00 0.69 -0.75 4.13 4.01 1weeA12 VAL 12 HB -0.05 0.13 -0.16 -0.04 2.12 1.99 1weeA12 VAL 12 HG13 -0.04 -0.08 -0.51 -0.04 0.97 0.30 1weeA12 VAL 12 HG23 -0.12 0.08 -0.15 -0.04 0.95 0.72 1weeA12 ASP 13 H -0.07 0.05 0.03 -0.55 8.40 7.87 1weeA12 ASP 13 HA -0.10 0.11 0.38 -0.75 4.63 4.27 1weeA12 ASP 13 HB2 -0.14 -0.04 0.09 -0.04 2.71 2.58 1weeA12 ASP 13 HB3 -0.23 -0.13 0.07 -0.04 2.70 2.37 1weeA12 ASN 14 H -0.13 -0.13 -0.21 -0.55 8.53 7.52 1weeA12 ASN 14 HA -0.01 0.31 0.83 -0.75 4.76 5.14 1weeA12 ASN 14 HB2 -0.47 0.02 -0.16 -0.04 2.88 2.23 1weeA12 ASN 14 HB3 -0.09 -0.22 0.08 -0.04 2.79 2.52 1weeA12 ASN 14 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 1weeA12 ASN 14 HD22 -0.12 0.00 -0.03 -0.04 7.74 7.56 1weeA12 TRP 15 H 0.68 -0.06 0.03 -0.55 7.97 8.07 1weeA12 TRP 15 HA 0.15 0.32 0.92 -0.75 4.62 5.26 1weeA12 TRP 15 HB2 0.22 0.10 0.02 -0.04 3.23 3.53 1weeA12 TRP 15 HB3 0.44 -0.14 0.17 -0.04 3.23 3.66 1weeA12 TRP 15 HD1 -0.13 -0.20 0.26 -0.04 7.22 7.10 1weeA12 TRP 15 HE1 -0.05 -0.01 0.02 -0.04 10.20 10.12 1weeA12 TRP 15 HE3 0.06 0.02 0.04 -0.04 7.59 7.67 1weeA12 TRP 15 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 1weeA12 TRP 15 HZ3 0.02 0.00 0.00 -0.04 7.13 7.12 1weeA12 TRP 15 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 1weeA12 LYS 16 H 0.51 0.09 0.18 -0.55 8.42 8.65 1weeA12 LYS 16 HA -0.31 0.20 0.81 -0.75 4.32 4.27 1weeA12 LYS 16 HB2 -0.69 0.06 0.13 -0.04 1.87 1.34 1weeA12 LYS 16 HB3 -0.28 -0.05 0.03 -0.04 1.79 1.46 1weeA12 LYS 16 HG2 -1.80 0.18 -0.30 -0.04 1.46 -0.50 1weeA12 LYS 16 HG3 -1.00 0.04 -0.04 -0.04 1.46 0.42 1weeA12 LYS 16 HD2 -0.31 -0.08 0.07 -0.04 1.69 1.32 1weeA12 LYS 16 HD3 -0.45 0.07 0.13 -0.04 1.68 1.39 1weeA12 LYS 16 HE2 -0.49 0.04 0.01 -0.04 2.99 2.51 1weeA12 LYS 16 HE3 -0.29 -0.01 0.01 -0.04 2.99 2.65 1weeA12 VAL 17 H -0.09 0.31 0.06 -0.55 8.24 7.96 1weeA12 VAL 17 HA -0.06 0.49 0.93 -0.75 4.13 4.74 1weeA12 VAL 17 HB -0.10 0.03 0.03 -0.04 2.12 2.03 1weeA12 VAL 17 HG13 0.06 -0.09 -0.22 -0.04 0.97 0.68 1weeA12 VAL 17 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.76 1weeA12 ASP 18 H -0.14 0.08 -0.26 -0.55 8.40 7.54 1weeA12 ASP 18 HA -0.06 0.31 0.73 -0.75 4.63 4.86 1weeA12 ASP 18 HB2 -0.08 -0.04 0.11 -0.04 2.71 2.67 1weeA12 ASP 18 HB3 -0.03 -0.06 0.19 -0.04 2.70 2.76 1weeA12 CYS 19 H -0.06 0.40 0.12 -0.55 8.50 8.41 1weeA12 CYS 19 HA 0.16 0.07 0.49 -0.75 4.58 4.56 1weeA12 CYS 19 HB2 -0.08 0.11 0.11 -0.04 2.97 3.07 1weeA12 CYS 19 HB3 0.17 -0.13 0.06 -0.04 2.97 3.03 1weeA12 LYS 20 H 0.28 0.05 0.19 -0.55 8.42 8.39 1weeA12 LYS 20 HA 0.13 0.25 0.65 -0.75 4.32 4.60 1weeA12 LYS 20 HB2 0.05 0.09 0.04 -0.04 1.87 2.01 1weeA12 LYS 20 HB3 0.22 0.00 0.08 -0.04 1.79 2.05 1weeA12 LYS 20 HG2 0.18 -0.09 0.13 -0.04 1.46 1.64 1weeA12 LYS 20 HG3 0.09 0.02 0.01 -0.04 1.46 1.53 1weeA12 LYS 20 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1weeA12 LYS 20 HD3 -0.10 0.07 -0.03 -0.04 1.68 1.58 1weeA12 LYS 20 HE2 -0.23 0.00 0.02 -0.04 2.99 2.74 1weeA12 LYS 20 HE3 0.10 -0.06 0.03 -0.04 2.99 3.02 1weeA12 CYS 21 H 0.15 -0.06 0.07 -0.55 8.50 8.11 1weeA12 CYS 21 HA 0.05 0.11 0.34 -0.75 4.58 4.33 1weeA12 CYS 21 HB2 0.05 0.10 -0.02 -0.04 2.97 3.06 1weeA12 CYS 21 HB3 0.09 0.00 0.12 -0.04 2.97 3.14 1weeA12 GLY 22 H 0.09 -0.21 -0.47 -0.55 8.43 7.30 1weeA12 GLY 22 HA2 0.04 0.12 0.14 -0.51 4.01 3.80 1weeA12 GLY 22 HA3 0.04 0.20 0.80 -0.51 4.01 4.54 1weeA12 THR 23 H 0.09 -0.07 0.02 -0.55 8.28 7.76 1weeA12 THR 23 HA 0.05 0.21 0.94 -0.75 4.39 4.83 1weeA12 THR 23 HB 0.18 -0.12 0.10 -0.04 4.32 4.44 1weeA12 THR 23 HG23 0.11 -0.07 -0.01 -0.04 1.22 1.21 1weeA12 LYS 24 H 0.02 0.12 0.19 -0.55 8.42 8.20 1weeA12 LYS 24 HA -0.01 0.18 0.87 -0.75 4.32 4.60 1weeA12 LYS 24 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1weeA12 LYS 24 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 1weeA12 LYS 24 HG2 0.00 -0.12 0.17 -0.04 1.46 1.47 1weeA12 LYS 24 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 1weeA12 LYS 24 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1weeA12 LYS 24 HD3 -0.00 0.02 0.01 -0.04 1.68 1.68 1weeA12 LYS 24 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1weeA12 LYS 24 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1weeA12 ASP 25 H 0.01 0.03 0.14 -0.55 8.40 8.03 1weeA12 ASP 25 HA -0.03 0.16 0.77 -0.75 4.63 4.77 1weeA12 ASP 25 HB2 -0.03 -0.15 -0.10 -0.04 2.71 2.39 1weeA12 ASP 25 HB3 -0.02 0.05 -0.18 -0.04 2.70 2.51 1weeA12 ASP 26 H -0.03 0.07 0.03 -0.55 8.40 7.93 1weeA12 ASP 26 HA 0.03 0.02 0.38 -0.75 4.63 4.31 1weeA12 ASP 26 HB2 -0.05 -0.07 0.11 -0.04 2.71 2.66 1weeA12 ASP 26 HB3 -0.03 0.10 0.02 -0.04 2.70 2.75 1weeA12 ASP 27 H 0.08 0.05 0.11 -0.55 8.40 8.09 1weeA12 ASP 27 HA 0.01 0.27 0.81 -0.75 4.63 4.97 1weeA12 ASP 27 HB2 0.05 0.06 -0.07 -0.04 2.71 2.71 1weeA12 ASP 27 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 1weeA12 GLY 28 H 0.00 0.08 -0.10 -0.55 8.43 7.87 1weeA12 GLY 28 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1weeA12 GLY 28 HA3 -0.01 0.13 0.42 -0.51 4.01 4.03 1weeA12 GLU 29 H 0.03 -0.07 -0.10 -0.55 8.60 7.90 1weeA12 GLU 29 HA 0.01 0.26 0.83 -0.75 4.29 4.64 1weeA12 GLU 29 HB2 0.09 -0.10 -0.08 -0.04 2.09 1.96 1weeA12 GLU 29 HB3 0.04 -0.08 0.14 -0.04 1.99 2.04 1weeA12 GLU 29 HG2 -0.02 0.22 -0.63 -0.04 2.34 1.86 1weeA12 GLU 29 HG3 -0.11 -0.03 -0.10 -0.04 2.34 2.06 1weeA12 ARG 30 H 0.05 0.12 0.16 -0.55 8.46 8.23 1weeA12 ARG 30 HA 0.01 0.19 0.71 -0.75 4.34 4.50 1weeA12 ARG 30 HB2 0.02 0.04 0.08 -0.04 1.90 2.01 1weeA12 ARG 30 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 1weeA12 ARG 30 HG2 0.04 0.05 0.01 -0.04 1.67 1.73 1weeA12 ARG 30 HG3 0.01 0.01 0.11 -0.04 1.67 1.77 1weeA12 ARG 30 HD2 0.02 0.02 -0.04 -0.04 3.22 3.19 1weeA12 ARG 30 HD3 0.02 0.05 0.00 -0.04 3.22 3.25 1weeA12 MET 31 H 0.05 0.31 0.20 -0.55 8.47 8.49 1weeA12 MET 31 HA 0.11 0.16 0.63 -0.75 4.52 4.67 1weeA12 MET 31 HB2 0.08 -0.01 -0.21 -0.04 2.15 1.97 1weeA12 MET 31 HB3 0.19 -0.13 -0.33 -0.04 2.03 1.72 1weeA12 MET 31 HG2 -0.06 -0.05 -0.45 -0.04 2.63 2.03 1weeA12 MET 31 HG3 0.08 -0.00 -0.95 -0.04 2.56 1.64 1weeA12 MET 31 HE3 -0.02 -0.03 -0.12 -0.04 2.10 1.89 1weeA12 LEU 32 H 0.23 0.32 0.26 -0.55 8.37 8.63 1weeA12 LEU 32 HA 0.59 0.12 0.68 -0.75 4.35 4.99 1weeA12 LEU 32 HB2 0.11 0.10 0.05 -0.04 1.64 1.86 1weeA12 LEU 32 HB3 0.09 0.00 -0.29 -0.04 1.64 1.40 1weeA12 LEU 32 HG -0.04 -0.01 -0.42 -0.04 1.64 1.13 1weeA12 LEU 32 HD13 -0.08 0.02 -0.11 -0.04 0.93 0.72 1weeA12 LEU 32 HD23 -0.29 0.01 -0.04 -0.04 0.89 0.53 1weeA12 ALA 33 H -0.57 0.20 0.06 -0.55 8.40 7.54 1weeA12 ALA 33 HA -0.47 0.07 -0.13 -0.75 4.34 3.06 1weeA12 ALA 33 HB3 -1.22 0.04 -0.13 -0.04 1.41 0.05 1weeA12 CYS 34 H -0.01 0.11 0.27 -0.55 8.50 8.32 1weeA12 CYS 34 HA 0.27 0.19 0.54 -0.75 4.58 4.83 1weeA12 CYS 34 HB2 0.27 0.09 0.20 -0.04 2.97 3.49 1weeA12 CYS 34 HB3 0.07 -0.18 0.36 -0.04 2.97 3.18 1weeA12 ASP 35 H 0.03 0.24 0.34 -0.55 8.40 8.47 1weeA12 ASP 35 HA -0.08 0.08 0.27 -0.75 4.63 4.14 1weeA12 ASP 35 HB2 -0.01 -0.06 0.23 -0.04 2.71 2.83 1weeA12 ASP 35 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.56 1weeA12 GLY 36 H -0.09 -0.08 -0.61 -0.55 8.43 7.10 1weeA12 GLY 36 HA2 -0.08 0.14 0.38 -0.51 4.01 3.93 1weeA12 GLY 36 HA3 -0.10 -0.18 0.33 -0.51 4.01 3.55 1weeA12 CYS 37 H -0.08 -0.13 0.12 -0.55 8.50 7.87 1weeA12 CYS 37 HA -0.05 0.16 0.49 -0.75 4.58 4.43 1weeA12 CYS 37 HB2 0.03 0.08 -0.04 -0.04 2.97 3.00 1weeA12 CYS 37 HB3 -0.03 0.01 0.10 -0.04 2.97 3.00 1weeA12 GLY 38 H -0.04 -0.13 0.07 -0.55 8.43 7.78 1weeA12 GLY 38 HA2 -0.20 0.01 0.05 -0.51 4.01 3.36 1weeA12 GLY 38 HA3 -0.23 0.29 0.82 -0.51 4.01 4.38 1weeA12 VAL 39 H -0.00 -0.10 0.26 -0.55 8.24 7.85 1weeA12 VAL 39 HA 0.21 0.21 0.99 -0.75 4.13 4.79 1weeA12 VAL 39 HB 0.21 -0.11 0.06 -0.04 2.12 2.24 1weeA12 VAL 39 HG13 -0.09 0.06 -0.21 -0.04 0.97 0.69 1weeA12 VAL 39 HG23 0.19 0.04 -0.34 -0.04 0.95 0.80 1weeA12 TRP 40 H 0.11 0.45 0.27 -0.55 7.97 8.25 1weeA12 TRP 40 HA 0.05 0.03 -0.09 -0.75 4.62 3.85 1weeA12 TRP 40 HB2 -0.05 -0.01 0.02 -0.04 3.23 3.14 1weeA12 TRP 40 HB3 -0.03 -0.02 -0.16 -0.04 3.23 2.98 1weeA12 TRP 40 HD1 0.12 -0.17 0.03 -0.04 7.22 7.16 1weeA12 TRP 40 HE1 0.23 0.07 0.04 -0.04 10.20 10.49 1weeA12 TRP 40 HE3 0.02 -0.04 -0.40 -0.04 7.59 7.13 1weeA12 TRP 40 HZ2 0.06 0.09 -0.04 -0.04 7.44 7.50 1weeA12 TRP 40 HZ3 0.02 0.13 0.04 -0.04 7.13 7.28 1weeA12 TRP 40 HH2 0.03 0.10 -0.01 -0.04 7.19 7.27 1weeA12 HIS 41 H 0.19 0.57 0.35 -0.55 8.41 8.98 1weeA12 HIS 41 HA -0.08 0.16 0.89 -0.75 4.63 4.85 1weeA12 HIS 41 HB2 -0.01 0.12 0.11 -0.04 3.26 3.44 1weeA12 HIS 41 HB3 0.00 0.01 -0.03 -0.04 3.20 3.14 1weeA12 HIS 41 HD2 0.10 0.12 -0.08 -0.04 6.97 7.06 1weeA12 HIS 41 HE1 0.14 0.05 0.05 -0.04 7.75 7.95 1weeA12 HIS 42 H -0.11 0.11 0.14 -0.55 8.41 8.01 1weeA12 HIS 42 HA 0.06 0.37 0.61 -0.75 4.63 4.91 1weeA12 HIS 42 HB2 0.07 -0.07 0.23 -0.04 3.26 3.45 1weeA12 HIS 42 HB3 0.04 -0.01 0.12 -0.04 3.20 3.30 1weeA12 HIS 42 HD2 0.02 0.12 -0.08 -0.04 6.97 6.99 1weeA12 HIS 42 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1weeA12 THR 43 H 0.10 0.36 0.15 -0.55 8.28 8.33 1weeA12 THR 43 HA -0.06 0.08 0.29 -0.75 4.39 3.95 1weeA12 THR 43 HB -0.00 0.09 -0.10 -0.04 4.32 4.26 1weeA12 THR 43 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1weeA12 ARG 44 H 0.07 0.03 -0.24 -0.55 8.46 7.77 1weeA12 ARG 44 HA 0.02 0.23 0.52 -0.75 4.34 4.36 1weeA12 ARG 44 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 1weeA12 ARG 44 HB3 0.01 0.03 0.11 -0.04 1.80 1.92 1weeA12 ARG 44 HG2 -0.03 0.05 0.02 -0.04 1.67 1.67 1weeA12 ARG 44 HG3 0.05 -0.25 0.03 -0.04 1.67 1.46 1weeA12 ARG 44 HD2 -0.05 -0.05 -0.06 -0.04 3.22 3.03 1weeA12 ARG 44 HD3 0.02 0.11 -0.60 -0.04 3.22 2.70 1weeA12 CYS 45 H 0.11 0.03 -0.28 -0.55 8.50 7.80 1weeA12 CYS 45 HA 0.06 0.11 0.41 -0.75 4.58 4.40 1weeA12 CYS 45 HB2 0.19 0.08 0.20 -0.04 2.97 3.40 1weeA12 CYS 45 HB3 0.14 0.00 0.00 -0.04 2.97 3.07 1weeA12 ILE 46 H 0.03 0.37 -0.14 -0.55 8.25 7.96 1weeA12 ILE 46 HA 0.09 0.01 0.38 -0.75 4.18 3.90 1weeA12 ILE 46 HB 0.04 -0.00 0.00 -0.04 1.89 1.89 1weeA12 ILE 46 HG12 -0.11 -0.03 0.02 -0.04 1.49 1.33 1weeA12 ILE 46 HG13 -0.05 0.15 -0.38 -0.04 1.21 0.88 1weeA12 ILE 46 HG23 -0.16 -0.05 -0.07 -0.04 0.93 0.61 1weeA12 ILE 46 HD13 -0.46 -0.03 -0.13 -0.04 0.88 0.22 1weeA12 GLY 47 H 0.02 0.07 -0.69 -0.55 8.43 7.28 1weeA12 GLY 47 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 1weeA12 GLY 47 HA3 0.04 0.17 0.93 -0.51 4.01 4.63 1weeA12 ILE 48 H 0.01 0.17 0.18 -0.55 8.25 8.06 1weeA12 ILE 48 HA 0.01 0.07 0.65 -0.75 4.18 4.16 1weeA12 ILE 48 HB -0.01 -0.08 -0.13 -0.04 1.89 1.64 1weeA12 ILE 48 HG12 0.01 0.25 -0.05 -0.04 1.49 1.66 1weeA12 ILE 48 HG13 -0.02 -0.09 -0.55 -0.04 1.21 0.51 1weeA12 ILE 48 HG23 0.01 0.05 -0.33 -0.04 0.93 0.61 1weeA12 ILE 48 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1weeA12 ASN 49 H 0.01 0.14 0.07 -0.55 8.53 8.20 1weeA12 ASN 49 HA 0.01 0.17 0.76 -0.75 4.76 4.95 1weeA12 ASN 49 HB2 0.01 0.08 0.03 -0.04 2.88 2.96 1weeA12 ASN 49 HB3 0.01 -0.06 0.06 -0.04 2.79 2.76 1weeA12 ASN 49 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 1weeA12 ASN 49 HD22 0.00 0.11 0.06 -0.04 7.74 7.88 1weeA12 ASN 50 H 0.01 0.12 0.14 -0.55 8.53 8.25 1weeA12 ASN 50 HA 0.01 0.10 0.34 -0.75 4.76 4.45 1weeA12 ASN 50 HB2 0.00 -0.00 0.05 -0.04 2.88 2.89 1weeA12 ASN 50 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 1weeA12 ASN 50 HD21 0.00 0.02 0.07 -0.04 7.03 7.07 1weeA12 ASN 50 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 1weeA12 ALA 51 H 0.01 -0.06 -0.19 -0.55 8.40 7.61 1weeA12 ALA 51 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1weeA12 ALA 51 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1weeA12 ASP 52 H 0.01 -0.14 -0.29 -0.55 8.40 7.44 1weeA12 ASP 52 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1weeA12 ASP 52 HB2 0.01 -0.13 0.10 -0.04 2.71 2.66 1weeA12 ASP 52 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1weeA12 ALA 53 H 0.02 0.04 0.14 -0.55 8.40 8.05 1weeA12 ALA 53 HA 0.02 0.24 0.82 -0.75 4.34 4.66 1weeA12 ALA 53 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1weeA12 LEU 54 H 0.02 0.12 0.10 -0.55 8.37 8.06 1weeA12 LEU 54 HA 0.02 0.14 0.58 -0.75 4.35 4.33 1weeA12 LEU 54 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 1weeA12 LEU 54 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 1weeA12 LEU 54 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 1weeA12 LEU 54 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1weeA12 LEU 54 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 1weeA12 PRO 55 HA 0.04 0.05 0.39 -0.51 4.44 4.41 1weeA12 PRO 55 HB2 0.09 0.02 -0.16 -0.04 2.28 2.18 1weeA12 PRO 55 HB3 0.07 0.07 0.05 -0.04 2.02 2.16 1weeA12 PRO 55 HG2 0.11 -0.05 -0.12 -0.04 2.03 1.93 1weeA12 PRO 55 HG3 0.10 0.07 -0.02 -0.04 2.03 2.14 1weeA12 PRO 55 HD2 0.02 0.03 0.13 -0.04 3.68 3.81 1weeA12 PRO 55 HD3 0.03 0.26 0.17 -0.04 3.65 4.07 1weeA12 SER 56 H 0.03 0.13 0.14 -0.55 8.46 8.22 1weeA12 SER 56 HA 0.03 0.09 0.35 -0.75 4.49 4.21 1weeA12 SER 56 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1weeA12 SER 56 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 1weeA12 LYS 57 H 0.04 0.10 -0.23 -0.55 8.42 7.77 1weeA12 LYS 57 HA 0.04 0.14 0.75 -0.75 4.32 4.51 1weeA12 LYS 57 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1weeA12 LYS 57 HB3 0.00 0.11 -0.13 -0.04 1.79 1.73 1weeA12 LYS 57 HG2 0.01 -0.07 -0.05 -0.04 1.46 1.32 1weeA12 LYS 57 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1weeA12 LYS 57 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 1weeA12 LYS 57 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1weeA12 LYS 57 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1weeA12 LYS 57 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1weeA12 PHE 58 H 0.14 0.17 0.13 -0.55 8.34 8.23 1weeA12 PHE 58 HA -0.01 0.24 0.94 -0.75 4.62 5.03 1weeA12 PHE 58 HB2 0.01 0.11 -0.07 -0.04 3.15 3.15 1weeA12 PHE 58 HB3 -0.00 0.02 0.01 -0.04 3.06 3.04 1weeA12 PHE 58 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.12 1weeA12 PHE 58 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1weeA12 PHE 58 HZ -0.08 -0.07 -0.07 -0.04 7.32 7.05 1weeA12 LEU 59 H -0.59 0.30 0.08 -0.55 8.37 7.62 1weeA12 LEU 59 HA -0.47 -0.00 0.98 -0.75 4.35 4.11 1weeA12 LEU 59 HB2 -0.25 0.08 0.07 -0.04 1.64 1.49 1weeA12 LEU 59 HB3 -0.26 0.00 -0.09 -0.04 1.64 1.26 1weeA12 LEU 59 HG -0.13 0.11 -0.13 -0.04 1.64 1.45 1weeA12 LEU 59 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.68 1weeA12 LEU 59 HD23 -0.12 -0.01 -0.45 -0.04 0.89 0.27 1weeA12 CYS 60 H -0.51 0.06 0.14 -0.55 8.50 7.64 1weeA12 CYS 60 HA -0.32 0.16 0.46 -0.75 4.58 4.13 1weeA12 CYS 60 HB2 -0.33 0.06 0.13 -0.04 2.97 2.79 1weeA12 CYS 60 HB3 -0.10 0.06 0.17 -0.04 2.97 3.05 1weeA12 PHE 61 H 0.16 0.20 0.19 -0.55 8.34 8.33 1weeA12 PHE 61 HA -0.07 0.13 0.33 -0.75 4.62 4.26 1weeA12 PHE 61 HB2 -0.02 0.09 0.03 -0.04 3.15 3.21 1weeA12 PHE 61 HB3 -0.02 0.06 0.16 -0.04 3.06 3.22 1weeA12 PHE 61 HD2 -0.02 0.05 -0.04 -0.04 7.28 7.22 1weeA12 PHE 61 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1weeA12 PHE 61 HZ 0.03 0.07 -0.00 -0.04 7.32 7.38 1weeA12 ARG 62 H -1.59 -0.01 -0.40 -0.55 8.46 5.91 1weeA12 ARG 62 HA -0.19 0.11 0.34 -0.75 4.34 3.84 1weeA12 ARG 62 HB2 -0.85 -0.03 0.08 -0.04 1.90 1.06 1weeA12 ARG 62 HB3 -0.33 -0.09 0.08 -0.04 1.80 1.42 1weeA12 ARG 62 HG2 -0.11 0.04 0.03 -0.04 1.67 1.59 1weeA12 ARG 62 HG3 -0.16 0.02 0.01 -0.04 1.67 1.50 1weeA12 ARG 62 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.05 1weeA12 ARG 62 HD3 -0.11 0.00 -0.29 -0.04 3.22 2.78 1weeA12 CYS 63 H -0.27 0.05 -0.03 -0.55 8.50 7.69 1weeA12 CYS 63 HA -0.11 0.10 0.45 -0.75 4.58 4.28 1weeA12 CYS 63 HB2 -0.20 -0.05 0.10 -0.04 2.97 2.79 1weeA12 CYS 63 HB3 -0.12 0.09 0.01 -0.04 2.97 2.91 1weeA12 ILE 64 H -0.17 0.56 -0.31 -0.55 8.25 7.79 1weeA12 ILE 64 HA -0.09 -0.02 0.25 -0.75 4.18 3.57 1weeA12 ILE 64 HB -0.03 0.14 0.03 -0.04 1.89 1.99 1weeA12 ILE 64 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.19 1weeA12 ILE 64 HG13 -0.20 0.01 -0.65 -0.04 1.21 0.33 1weeA12 ILE 64 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1weeA12 ILE 64 HD13 -0.06 -0.08 -0.07 -0.04 0.88 0.63 1weeA12 GLU 65 H -0.05 0.39 -0.67 -0.55 8.60 7.73 1weeA12 GLU 65 HA -0.01 0.05 0.59 -0.75 4.29 4.17 1weeA12 GLU 65 HB2 0.00 0.23 0.18 -0.04 2.09 2.46 1weeA12 GLU 65 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 1weeA12 GLU 65 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1weeA12 GLU 65 HG3 0.06 0.02 -0.01 -0.04 2.34 2.36 1weeA12 LEU 66 H -0.05 0.24 0.06 -0.55 8.37 8.07 1weeA12 LEU 66 HA -0.02 0.01 0.38 -0.75 4.35 3.96 1weeA12 LEU 66 HB2 -0.06 0.02 0.25 -0.04 1.64 1.82 1weeA12 LEU 66 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 1weeA12 LEU 66 HG -0.03 0.01 0.04 -0.04 1.64 1.62 1weeA12 LEU 66 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1weeA12 LEU 66 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1weeA12 SER 67 H -0.05 0.36 -0.30 -0.55 8.46 7.93 1weeA12 SER 67 HA -0.03 -0.01 0.22 -0.75 4.49 3.91 1weeA12 SER 67 HB2 -0.05 -0.10 -0.00 -0.04 3.95 3.76 1weeA12 SER 67 HB3 -0.04 0.17 0.01 -0.04 3.93 4.03 1weeA12 GLY 68 H -0.02 0.17 -0.41 -0.55 8.43 7.63 1weeA12 GLY 68 HA2 -0.01 -0.11 0.30 -0.51 4.01 3.67 1weeA12 GLY 68 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1weeA12 PRO 69 HA -0.01 -0.08 0.49 -0.51 4.44 4.33 1weeA12 PRO 69 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 1weeA12 PRO 69 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 1weeA12 PRO 69 HG2 -0.01 0.13 0.09 -0.04 2.03 2.20 1weeA12 PRO 69 HG3 -0.01 -0.07 0.05 -0.04 2.03 1.97 1weeA12 PRO 69 HD2 -0.01 0.33 -0.03 -0.04 3.68 3.92 1weeA12 PRO 69 HD3 -0.01 -0.01 0.14 -0.04 3.65 3.72 1weeA12 SER 70 H -0.01 0.04 0.19 -0.55 8.46 8.14 1weeA12 SER 70 HA -0.01 -0.03 0.32 -0.75 4.49 4.02 1weeA12 SER 70 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.74 1weeA12 SER 70 HB3 -0.01 0.24 -0.02 -0.04 3.93 4.10 1weeA12 SER 71 H -0.01 0.03 -0.12 -0.55 8.46 7.81 1weeA12 SER 71 HA -0.02 0.11 0.38 -0.75 4.49 4.20 1weeA12 SER 71 HB2 -0.01 0.37 0.15 -0.04 3.95 4.41 1weeA12 SER 71 HB3 -0.01 -0.14 0.11 -0.04 3.93 3.85 1weeA12 GLY 72 H -0.02 0.15 0.12 -0.55 8.43 8.13 1weeA12 GLY 72 HA2 -0.01 0.16 0.54 -0.51 4.01 4.19 1weeA12 GLY 72 HA3 -0.02 0.07 0.14 -0.51 4.01 3.69