============================================================================= 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 2.568 15.345 1.968 -99.200 -91.000 TRP6 15 1.020 4.092 15.612 3.749 -99.200 -91.000 TRP 40 1.040 2.008 10.285 1.299 -99.200 -91.000 TRP6 40 1.020 2.822 10.707 -0.874 -99.200 -91.000 HIS 41 0.900 3.344 3.590 5.764 -99.200 -91.000 HIS 42 0.900 11.349 5.621 4.702 -99.200 -91.000 PHE 58 1.000 1.716 0.426 0.029 -99.200 -91.000 PHE 61 1.000 3.092 -4.844 6.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA2 GLY 1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.65 1weeA2 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 1weeA2 SER 2 H 0.00 0.17 0.11 -0.55 8.46 8.20 1weeA2 SER 2 HA 0.00 0.17 0.87 -0.75 4.49 4.77 1weeA2 SER 2 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1weeA2 SER 2 HB3 0.00 0.05 -0.13 -0.04 3.93 3.82 1weeA2 SER 3 H 0.00 0.13 0.14 -0.55 8.46 8.18 1weeA2 SER 3 HA 0.00 0.08 0.60 -0.75 4.49 4.42 1weeA2 SER 3 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1weeA2 SER 3 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1weeA2 GLY 4 H 0.00 0.24 0.25 -0.55 8.43 8.38 1weeA2 GLY 4 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 1weeA2 GLY 4 HA3 0.01 0.04 0.22 -0.51 4.01 3.77 1weeA2 SER 5 H 0.01 0.18 0.06 -0.55 8.46 8.17 1weeA2 SER 5 HA 0.01 0.20 0.96 -0.75 4.49 4.90 1weeA2 SER 5 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 1weeA2 SER 5 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 1weeA2 SER 6 H 0.01 0.26 0.06 -0.55 8.46 8.24 1weeA2 SER 6 HA 0.01 0.20 0.94 -0.75 4.49 4.88 1weeA2 SER 6 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1weeA2 SER 6 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.87 1weeA2 GLY 7 H 0.01 0.10 0.09 -0.55 8.43 8.08 1weeA2 GLY 7 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1weeA2 GLY 7 HA3 0.01 0.28 0.88 -0.51 4.01 4.67 1weeA2 MET 8 H 0.01 0.14 0.12 -0.55 8.47 8.19 1weeA2 MET 8 HA 0.01 0.02 0.34 -0.75 4.52 4.13 1weeA2 MET 8 HB2 0.00 0.06 0.17 -0.04 2.15 2.35 1weeA2 MET 8 HB3 0.00 -0.01 0.06 -0.04 2.03 2.03 1weeA2 MET 8 HG2 0.01 0.05 -0.83 -0.04 2.63 1.82 1weeA2 MET 8 HG3 0.01 0.05 0.06 -0.04 2.56 2.64 1weeA2 MET 8 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 1weeA2 GLU 9 H 0.02 0.00 -0.40 -0.55 8.60 7.67 1weeA2 GLU 9 HA 0.03 0.25 0.74 -0.75 4.29 4.55 1weeA2 GLU 9 HB2 0.03 -0.01 0.18 -0.04 2.09 2.25 1weeA2 GLU 9 HB3 0.02 0.05 0.02 -0.04 1.99 2.05 1weeA2 GLU 9 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 1weeA2 GLU 9 HG3 0.02 -0.07 -0.07 -0.04 2.34 2.17 1weeA2 ARG 10 H 0.02 0.20 -0.73 -0.55 8.46 7.40 1weeA2 ARG 10 HA 0.04 0.16 0.68 -0.75 4.34 4.47 1weeA2 ARG 10 HB2 0.01 -0.11 -0.05 -0.04 1.90 1.71 1weeA2 ARG 10 HB3 0.00 0.08 -0.04 -0.04 1.80 1.81 1weeA2 ARG 10 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 1weeA2 ARG 10 HG3 0.03 0.05 0.06 -0.04 1.67 1.77 1weeA2 ARG 10 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.08 1weeA2 ARG 10 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1weeA2 GLY 11 H 0.05 0.07 -0.53 -0.55 8.43 7.48 1weeA2 GLY 11 HA2 0.12 -0.15 0.33 -0.51 4.01 3.80 1weeA2 GLY 11 HA3 0.10 0.33 0.67 -0.51 4.01 4.60 1weeA2 VAL 12 H 0.08 0.17 0.17 -0.55 8.24 8.11 1weeA2 VAL 12 HA 0.00 0.25 0.89 -0.75 4.13 4.52 1weeA2 VAL 12 HB 0.11 -0.17 0.16 -0.04 2.12 2.18 1weeA2 VAL 12 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1weeA2 VAL 12 HG23 0.22 -0.02 -0.04 -0.04 0.95 1.06 1weeA2 ASP 13 H -0.62 -0.05 0.11 -0.55 8.40 7.29 1weeA2 ASP 13 HA -0.25 0.28 0.93 -0.75 4.63 4.84 1weeA2 ASP 13 HB2 -0.91 -0.22 0.20 -0.04 2.71 1.74 1weeA2 ASP 13 HB3 -0.37 0.06 0.05 -0.04 2.70 2.40 1weeA2 ASN 14 H -1.19 -0.09 0.21 -0.55 8.53 6.91 1weeA2 ASN 14 HA -0.24 0.30 0.99 -0.75 4.76 5.05 1weeA2 ASN 14 HB2 -0.35 0.01 0.00 -0.04 2.88 2.50 1weeA2 ASN 14 HB3 -0.61 -0.10 0.14 -0.04 2.79 2.18 1weeA2 ASN 14 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.82 1weeA2 ASN 14 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1weeA2 TRP 15 H -1.44 -0.11 0.19 -0.55 7.97 6.06 1weeA2 TRP 15 HA 0.12 0.29 0.70 -0.75 4.62 4.98 1weeA2 TRP 15 HB2 -0.27 0.00 0.12 -0.04 3.23 3.04 1weeA2 TRP 15 HB3 0.17 0.08 0.10 -0.04 3.23 3.54 1weeA2 TRP 15 HD1 -0.19 0.07 0.02 -0.04 7.22 7.07 1weeA2 TRP 15 HE1 -0.26 0.06 0.02 -0.04 10.20 9.98 1weeA2 TRP 15 HE3 -0.18 0.05 -0.64 -0.04 7.59 6.78 1weeA2 TRP 15 HZ2 -0.18 0.08 0.01 -0.04 7.44 7.31 1weeA2 TRP 15 HZ3 -0.13 0.06 0.02 -0.04 7.13 7.04 1weeA2 TRP 15 HH2 -0.13 0.05 0.02 -0.04 7.19 7.09 1weeA2 LYS 16 H 0.63 0.25 0.24 -0.55 8.42 8.98 1weeA2 LYS 16 HA 0.30 0.11 0.97 -0.75 4.32 4.95 1weeA2 LYS 16 HB2 0.32 0.07 0.17 -0.04 1.87 2.39 1weeA2 LYS 16 HB3 0.21 -0.02 -0.04 -0.04 1.79 1.90 1weeA2 LYS 16 HG2 0.14 0.02 -0.16 -0.04 1.46 1.42 1weeA2 LYS 16 HG3 0.15 0.03 -0.40 -0.04 1.46 1.21 1weeA2 LYS 16 HD2 0.20 -0.05 -0.53 -0.04 1.69 1.27 1weeA2 LYS 16 HD3 0.22 0.09 -0.10 -0.04 1.68 1.85 1weeA2 LYS 16 HE2 0.10 -0.06 -0.14 -0.04 2.99 2.85 1weeA2 LYS 16 HE3 0.08 0.21 -0.20 -0.04 2.99 3.04 1weeA2 VAL 17 H 0.17 0.25 0.11 -0.55 8.24 8.22 1weeA2 VAL 17 HA 0.01 0.16 0.95 -0.75 4.13 4.49 1weeA2 VAL 17 HB -0.01 0.26 0.08 -0.04 2.12 2.41 1weeA2 VAL 17 HG13 -0.20 -0.03 -0.35 -0.04 0.97 0.36 1weeA2 VAL 17 HG23 -0.42 -0.03 -0.39 -0.04 0.95 0.07 1weeA2 ASP 18 H -0.19 0.49 0.20 -0.55 8.40 8.36 1weeA2 ASP 18 HA -0.11 0.28 0.76 -0.75 4.63 4.81 1weeA2 ASP 18 HB2 -0.01 0.14 -0.09 -0.04 2.71 2.70 1weeA2 ASP 18 HB3 -0.04 -0.08 -0.03 -0.04 2.70 2.51 1weeA2 CYS 19 H -0.12 0.29 0.23 -0.55 8.50 8.35 1weeA2 CYS 19 HA -0.11 0.20 0.74 -0.75 4.58 4.66 1weeA2 CYS 19 HB2 -0.28 0.09 -0.11 -0.04 2.97 2.63 1weeA2 CYS 19 HB3 -0.09 -0.12 0.10 -0.04 2.97 2.81 1weeA2 LYS 20 H 0.05 0.19 0.17 -0.55 8.42 8.29 1weeA2 LYS 20 HA -0.00 0.14 0.36 -0.75 4.32 4.06 1weeA2 LYS 20 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 1weeA2 LYS 20 HB3 -0.04 -0.02 0.16 -0.04 1.79 1.85 1weeA2 LYS 20 HG2 0.02 0.04 -0.32 -0.04 1.46 1.15 1weeA2 LYS 20 HG3 -0.02 0.08 -0.02 -0.04 1.46 1.45 1weeA2 LYS 20 HD2 0.06 -0.17 0.14 -0.04 1.69 1.68 1weeA2 LYS 20 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 1weeA2 LYS 20 HE2 -0.03 0.09 0.04 -0.04 2.99 3.05 1weeA2 LYS 20 HE3 -0.14 0.02 0.05 -0.04 2.99 2.87 1weeA2 CYS 21 H 0.04 -0.19 -0.76 -0.55 8.50 7.04 1weeA2 CYS 21 HA 0.03 0.18 0.52 -0.75 4.58 4.56 1weeA2 CYS 21 HB2 0.12 -0.16 0.05 -0.04 2.97 2.94 1weeA2 CYS 21 HB3 0.08 0.09 -0.01 -0.04 2.97 3.08 1weeA2 GLY 22 H 0.00 0.03 0.02 -0.55 8.43 7.94 1weeA2 GLY 22 HA2 -0.00 0.08 0.25 -0.51 4.01 3.83 1weeA2 GLY 22 HA3 0.01 0.26 0.90 -0.51 4.01 4.67 1weeA2 THR 23 H -0.02 -0.14 0.09 -0.55 8.28 7.66 1weeA2 THR 23 HA 0.01 0.12 0.59 -0.75 4.39 4.35 1weeA2 THR 23 HB -0.14 -0.11 0.06 -0.04 4.32 4.09 1weeA2 THR 23 HG23 -0.02 -0.04 -0.19 -0.04 1.22 0.93 1weeA2 LYS 24 H 0.00 0.18 0.23 -0.55 8.42 8.28 1weeA2 LYS 24 HA 0.00 0.16 0.53 -0.75 4.32 4.26 1weeA2 LYS 24 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 1weeA2 LYS 24 HB3 0.01 0.06 0.11 -0.04 1.79 1.92 1weeA2 LYS 24 HG2 0.01 -0.15 0.21 -0.04 1.46 1.49 1weeA2 LYS 24 HG3 0.02 0.01 -0.02 -0.04 1.46 1.44 1weeA2 LYS 24 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1weeA2 LYS 24 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1weeA2 LYS 24 HE2 0.01 0.06 0.08 -0.04 2.99 3.09 1weeA2 LYS 24 HE3 0.01 -0.04 0.12 -0.04 2.99 3.04 1weeA2 ASP 25 H 0.01 0.07 0.03 -0.55 8.40 7.96 1weeA2 ASP 25 HA 0.05 0.20 0.84 -0.75 4.63 4.97 1weeA2 ASP 25 HB2 0.08 -0.00 0.01 -0.04 2.71 2.76 1weeA2 ASP 25 HB3 0.06 0.06 -0.11 -0.04 2.70 2.67 1weeA2 ASP 26 H -0.08 0.15 0.03 -0.55 8.40 7.95 1weeA2 ASP 26 HA -0.11 -0.03 0.34 -0.75 4.63 4.07 1weeA2 ASP 26 HB2 -0.19 0.01 -0.03 -0.04 2.71 2.45 1weeA2 ASP 26 HB3 -0.43 -0.00 0.05 -0.04 2.70 2.27 1weeA2 ASP 27 H 0.02 0.11 0.25 -0.55 8.40 8.22 1weeA2 ASP 27 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1weeA2 ASP 27 HB2 0.04 -0.12 0.09 -0.04 2.71 2.68 1weeA2 ASP 27 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1weeA2 GLY 28 H 0.02 -0.09 0.02 -0.55 8.43 7.84 1weeA2 GLY 28 HA2 -0.01 0.10 0.19 -0.51 4.01 3.78 1weeA2 GLY 28 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1weeA2 GLU 29 H 0.02 0.06 0.10 -0.55 8.60 8.23 1weeA2 GLU 29 HA -0.00 0.23 0.92 -0.75 4.29 4.68 1weeA2 GLU 29 HB2 0.10 -0.08 0.04 -0.04 2.09 2.11 1weeA2 GLU 29 HB3 -0.00 0.03 0.07 -0.04 1.99 2.04 1weeA2 GLU 29 HG2 -0.03 -0.05 -0.55 -0.04 2.34 1.66 1weeA2 GLU 29 HG3 -0.16 -0.02 -0.06 -0.04 2.34 2.05 1weeA2 ARG 30 H 0.01 0.14 0.14 -0.55 8.46 8.20 1weeA2 ARG 30 HA 0.03 0.07 0.40 -0.75 4.34 4.08 1weeA2 ARG 30 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 1weeA2 ARG 30 HB3 0.01 -0.04 0.06 -0.04 1.80 1.80 1weeA2 ARG 30 HG2 0.02 0.03 -0.10 -0.04 1.67 1.58 1weeA2 ARG 30 HG3 0.04 0.01 0.09 -0.04 1.67 1.76 1weeA2 ARG 30 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1weeA2 ARG 30 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1weeA2 MET 31 H 0.10 0.23 0.26 -0.55 8.47 8.51 1weeA2 MET 31 HA 0.09 0.14 0.94 -0.75 4.52 4.94 1weeA2 MET 31 HB2 0.12 -0.00 -0.01 -0.04 2.15 2.21 1weeA2 MET 31 HB3 0.33 -0.07 -0.03 -0.04 2.03 2.22 1weeA2 MET 31 HG2 0.08 -0.01 -0.31 -0.04 2.63 2.35 1weeA2 MET 31 HG3 0.04 0.20 -0.35 -0.04 2.56 2.41 1weeA2 MET 31 HE3 -0.18 0.02 -0.14 -0.04 2.10 1.76 1weeA2 LEU 32 H 0.01 0.28 0.28 -0.55 8.37 8.40 1weeA2 LEU 32 HA -0.50 0.14 0.88 -0.75 4.35 4.11 1weeA2 LEU 32 HB2 -0.31 0.08 0.07 -0.04 1.64 1.43 1weeA2 LEU 32 HB3 -0.21 -0.02 -0.18 -0.04 1.64 1.20 1weeA2 LEU 32 HG -0.49 0.04 -0.22 -0.04 1.64 0.93 1weeA2 LEU 32 HD13 -0.57 0.01 -0.07 -0.04 0.93 0.26 1weeA2 LEU 32 HD23 -0.51 -0.02 -0.01 -0.04 0.89 0.32 1weeA2 ALA 33 H -1.53 0.14 0.10 -0.55 8.40 6.56 1weeA2 ALA 33 HA -0.95 0.16 0.14 -0.75 4.34 2.94 1weeA2 ALA 33 HB3 -0.95 0.03 -0.11 -0.04 1.41 0.34 1weeA2 CYS 34 H -0.11 0.18 0.16 -0.55 8.50 8.18 1weeA2 CYS 34 HA 0.12 0.24 0.84 -0.75 4.58 5.03 1weeA2 CYS 34 HB2 0.02 0.09 0.10 -0.04 2.97 3.14 1weeA2 CYS 34 HB3 0.03 -0.22 0.37 -0.04 2.97 3.10 1weeA2 ASP 35 H -0.01 0.33 0.23 -0.55 8.40 8.40 1weeA2 ASP 35 HA -0.03 0.08 0.27 -0.75 4.63 4.19 1weeA2 ASP 35 HB2 -0.04 -0.00 0.14 -0.04 2.71 2.76 1weeA2 ASP 35 HB3 -0.03 0.06 0.03 -0.04 2.70 2.72 1weeA2 GLY 36 H -0.08 0.01 -0.30 -0.55 8.43 7.52 1weeA2 GLY 36 HA2 -0.04 0.11 0.34 -0.51 4.01 3.91 1weeA2 GLY 36 HA3 -0.07 -0.12 0.31 -0.51 4.01 3.62 1weeA2 CYS 37 H -0.02 -0.16 0.03 -0.55 8.50 7.81 1weeA2 CYS 37 HA 0.02 0.26 0.82 -0.75 4.58 4.92 1weeA2 CYS 37 HB2 0.05 0.07 -0.03 -0.04 2.97 3.02 1weeA2 CYS 37 HB3 0.02 0.03 0.01 -0.04 2.97 2.99 1weeA2 GLY 38 H 0.03 -0.24 0.24 -0.55 8.43 7.91 1weeA2 GLY 38 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1weeA2 GLY 38 HA3 0.09 0.27 0.94 -0.51 4.01 4.80 1weeA2 VAL 39 H 0.09 -0.09 0.30 -0.55 8.24 8.00 1weeA2 VAL 39 HA 0.34 0.22 0.95 -0.75 4.13 4.90 1weeA2 VAL 39 HB 0.26 -0.11 0.08 -0.04 2.12 2.32 1weeA2 VAL 39 HG13 0.26 0.02 -0.12 -0.04 0.97 1.09 1weeA2 VAL 39 HG23 0.16 0.04 -0.15 -0.04 0.95 0.96 1weeA2 TRP 40 H 0.51 0.63 0.29 -0.55 7.97 8.85 1weeA2 TRP 40 HA 0.10 0.38 0.74 -0.75 4.62 5.09 1weeA2 TRP 40 HB2 -0.17 0.08 0.18 -0.04 3.23 3.28 1weeA2 TRP 40 HB3 -0.15 -0.09 -0.10 -0.04 3.23 2.85 1weeA2 TRP 40 HD1 0.09 0.08 0.16 -0.04 7.22 7.51 1weeA2 TRP 40 HE1 0.18 0.06 0.01 -0.04 10.20 10.41 1weeA2 TRP 40 HE3 -0.18 -0.11 -0.54 -0.04 7.59 6.71 1weeA2 TRP 40 HZ2 0.07 0.05 -0.01 -0.04 7.44 7.50 1weeA2 TRP 40 HZ3 -0.12 0.19 -0.01 -0.04 7.13 7.15 1weeA2 TRP 40 HH2 -0.03 0.05 0.00 -0.04 7.19 7.17 1weeA2 HIS 41 H 0.21 0.32 0.27 -0.55 8.41 8.67 1weeA2 HIS 41 HA -0.02 0.18 0.77 -0.75 4.63 4.81 1weeA2 HIS 41 HB2 0.13 0.05 -0.05 -0.04 3.26 3.36 1weeA2 HIS 41 HB3 0.10 -0.07 0.04 -0.04 3.20 3.23 1weeA2 HIS 41 HD2 0.11 -0.14 0.12 -0.04 6.97 7.01 1weeA2 HIS 41 HE1 0.10 -0.09 -0.08 -0.04 7.75 7.64 1weeA2 HIS 42 H 0.00 0.12 0.12 -0.55 8.41 8.10 1weeA2 HIS 42 HA 0.02 0.21 0.50 -0.75 4.63 4.61 1weeA2 HIS 42 HB2 0.05 -0.01 0.26 -0.04 3.26 3.52 1weeA2 HIS 42 HB3 0.02 -0.12 0.14 -0.04 3.20 3.20 1weeA2 HIS 42 HD2 0.01 -0.04 0.06 -0.04 6.97 6.96 1weeA2 HIS 42 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 1weeA2 THR 43 H 0.08 0.54 0.42 -0.55 8.28 8.78 1weeA2 THR 43 HA -0.09 0.06 0.26 -0.75 4.39 3.87 1weeA2 THR 43 HB -0.04 0.12 -0.06 -0.04 4.32 4.29 1weeA2 THR 43 HG23 -0.05 -0.02 -0.18 -0.04 1.22 0.93 1weeA2 ARG 44 H 0.05 -0.04 -0.58 -0.55 8.46 7.33 1weeA2 ARG 44 HA 0.01 0.15 0.61 -0.75 4.34 4.36 1weeA2 ARG 44 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 1weeA2 ARG 44 HB3 -0.02 -0.11 0.09 -0.04 1.80 1.72 1weeA2 ARG 44 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 1weeA2 ARG 44 HG3 0.00 0.01 -0.04 -0.04 1.67 1.61 1weeA2 ARG 44 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1weeA2 ARG 44 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 1weeA2 CYS 45 H 0.11 0.01 0.02 -0.55 8.50 8.09 1weeA2 CYS 45 HA 0.07 0.08 0.38 -0.75 4.58 4.36 1weeA2 CYS 45 HB2 0.20 0.00 0.19 -0.04 2.97 3.33 1weeA2 CYS 45 HB3 0.14 0.00 0.07 -0.04 2.97 3.14 1weeA2 ILE 46 H 0.10 0.36 -0.56 -0.55 8.25 7.60 1weeA2 ILE 46 HA 0.24 0.05 0.53 -0.75 4.18 4.24 1weeA2 ILE 46 HB 0.23 0.00 -0.01 -0.04 1.89 2.08 1weeA2 ILE 46 HG12 -0.06 -0.13 -0.13 -0.04 1.49 1.14 1weeA2 ILE 46 HG13 -0.03 0.18 -0.37 -0.04 1.21 0.95 1weeA2 ILE 46 HG23 0.17 -0.04 -0.17 -0.04 0.93 0.85 1weeA2 ILE 46 HD13 -0.55 -0.03 -0.13 -0.04 0.88 0.13 1weeA2 GLY 47 H 0.05 0.21 -0.40 -0.55 8.43 7.75 1weeA2 GLY 47 HA2 0.04 -0.01 0.32 -0.51 4.01 3.85 1weeA2 GLY 47 HA3 0.05 0.14 0.85 -0.51 4.01 4.54 1weeA2 ILE 48 H 0.01 0.13 0.25 -0.55 8.25 8.09 1weeA2 ILE 48 HA -0.01 0.08 0.63 -0.75 4.18 4.12 1weeA2 ILE 48 HB -0.05 0.05 0.02 -0.04 1.89 1.87 1weeA2 ILE 48 HG12 -0.02 0.20 0.10 -0.04 1.49 1.73 1weeA2 ILE 48 HG13 -0.05 -0.09 -0.60 -0.04 1.21 0.44 1weeA2 ILE 48 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1weeA2 ILE 48 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 1weeA2 ASN 49 H -0.01 0.21 0.05 -0.55 8.53 8.24 1weeA2 ASN 49 HA -0.01 0.17 0.88 -0.75 4.76 5.04 1weeA2 ASN 49 HB2 -0.00 0.08 0.02 -0.04 2.88 2.94 1weeA2 ASN 49 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.71 1weeA2 ASN 49 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1weeA2 ASN 49 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1weeA2 ASN 50 H -0.01 0.15 0.13 -0.55 8.53 8.26 1weeA2 ASN 50 HA -0.01 0.11 0.33 -0.75 4.76 4.44 1weeA2 ASN 50 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 1weeA2 ASN 50 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.88 1weeA2 ASN 50 HD21 -0.01 -0.04 0.09 -0.04 7.03 7.03 1weeA2 ASN 50 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.74 1weeA2 ALA 51 H -0.01 -0.05 -0.66 -0.55 8.40 7.13 1weeA2 ALA 51 HA -0.00 0.14 0.56 -0.75 4.34 4.27 1weeA2 ALA 51 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1weeA2 ASP 52 H -0.01 0.35 -0.82 -0.55 8.40 7.37 1weeA2 ASP 52 HA -0.01 -0.05 0.46 -0.75 4.63 4.28 1weeA2 ASP 52 HB2 -0.01 -0.14 -0.12 -0.04 2.71 2.40 1weeA2 ASP 52 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 1weeA2 ALA 53 H -0.01 0.06 0.07 -0.55 8.40 7.97 1weeA2 ALA 53 HA -0.01 0.06 0.37 -0.75 4.34 4.00 1weeA2 ALA 53 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1weeA2 LEU 54 H -0.02 0.06 0.12 -0.55 8.37 7.97 1weeA2 LEU 54 HA -0.05 0.21 0.64 -0.75 4.35 4.39 1weeA2 LEU 54 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.55 1weeA2 LEU 54 HB3 -0.07 0.09 -0.04 -0.04 1.64 1.58 1weeA2 LEU 54 HG -0.04 -0.04 -0.05 -0.04 1.64 1.47 1weeA2 LEU 54 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1weeA2 LEU 54 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 1weeA2 PRO 55 HA -0.00 0.02 0.40 -0.51 4.44 4.36 1weeA2 PRO 55 HB2 0.04 0.11 -0.08 -0.04 2.28 2.31 1weeA2 PRO 55 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1weeA2 PRO 55 HG2 0.05 -0.04 -0.09 -0.04 2.03 1.90 1weeA2 PRO 55 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 1weeA2 PRO 55 HD2 -0.09 0.03 0.13 -0.04 3.68 3.71 1weeA2 PRO 55 HD3 -0.04 0.26 0.16 -0.04 3.65 3.98 1weeA2 SER 56 H -0.00 0.13 0.15 -0.55 8.46 8.20 1weeA2 SER 56 HA -0.01 0.06 0.32 -0.75 4.49 4.11 1weeA2 SER 56 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 1weeA2 SER 56 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 1weeA2 LYS 57 H 0.01 0.07 -0.35 -0.55 8.42 7.60 1weeA2 LYS 57 HA 0.01 0.16 0.88 -0.75 4.32 4.62 1weeA2 LYS 57 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.80 1weeA2 LYS 57 HB3 -0.03 -0.01 -0.08 -0.04 1.79 1.64 1weeA2 LYS 57 HG2 -0.01 -0.03 -0.52 -0.04 1.46 0.86 1weeA2 LYS 57 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.30 1weeA2 LYS 57 HD2 -0.02 0.01 0.10 -0.04 1.69 1.74 1weeA2 LYS 57 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1weeA2 LYS 57 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1weeA2 LYS 57 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1weeA2 PHE 58 H 0.07 0.16 0.15 -0.55 8.34 8.17 1weeA2 PHE 58 HA -0.08 0.22 0.95 -0.75 4.62 4.96 1weeA2 PHE 58 HB2 -0.08 0.11 -0.09 -0.04 3.15 3.05 1weeA2 PHE 58 HB3 -0.11 0.02 0.09 -0.04 3.06 3.02 1weeA2 PHE 58 HD2 -0.11 0.06 -0.11 -0.04 7.28 7.08 1weeA2 PHE 58 HE2 -0.11 0.03 -0.11 -0.04 7.38 7.15 1weeA2 PHE 58 HZ -0.09 -0.08 -0.11 -0.04 7.32 7.00 1weeA2 LEU 59 H -0.68 0.31 0.11 -0.55 8.37 7.57 1weeA2 LEU 59 HA -0.42 -0.01 0.98 -0.75 4.35 4.15 1weeA2 LEU 59 HB2 -0.30 0.07 0.05 -0.04 1.64 1.42 1weeA2 LEU 59 HB3 -0.28 0.03 -0.10 -0.04 1.64 1.25 1weeA2 LEU 59 HG -0.14 0.11 -0.12 -0.04 1.64 1.44 1weeA2 LEU 59 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1weeA2 LEU 59 HD23 -0.13 -0.02 -0.44 -0.04 0.89 0.27 1weeA2 CYS 60 H -0.41 0.05 0.14 -0.55 8.50 7.74 1weeA2 CYS 60 HA -0.45 0.19 0.53 -0.75 4.58 4.09 1weeA2 CYS 60 HB2 -0.34 0.06 0.09 -0.04 2.97 2.74 1weeA2 CYS 60 HB3 -0.24 0.06 0.12 -0.04 2.97 2.86 1weeA2 PHE 61 H 0.16 0.21 0.18 -0.55 8.34 8.34 1weeA2 PHE 61 HA -0.09 0.15 0.36 -0.75 4.62 4.29 1weeA2 PHE 61 HB2 -0.03 -0.10 0.16 -0.04 3.15 3.15 1weeA2 PHE 61 HB3 -0.02 0.09 -0.01 -0.04 3.06 3.08 1weeA2 PHE 61 HD2 -0.02 -0.05 0.08 -0.04 7.28 7.25 1weeA2 PHE 61 HE2 0.02 0.05 0.04 -0.04 7.38 7.45 1weeA2 PHE 61 HZ 0.02 0.07 0.04 -0.04 7.32 7.41 1weeA2 ARG 62 H 0.12 0.05 -0.19 -0.55 8.46 7.89 1weeA2 ARG 62 HA 0.06 0.11 0.31 -0.75 4.34 4.06 1weeA2 ARG 62 HB2 0.06 -0.12 0.02 -0.04 1.90 1.81 1weeA2 ARG 62 HB3 0.04 0.08 -0.06 -0.04 1.80 1.82 1weeA2 ARG 62 HG2 0.06 0.06 -0.01 -0.04 1.67 1.74 1weeA2 ARG 62 HG3 0.06 0.06 0.03 -0.04 1.67 1.77 1weeA2 ARG 62 HD2 0.08 0.06 -0.02 -0.04 3.22 3.30 1weeA2 ARG 62 HD3 0.12 -0.13 0.03 -0.04 3.22 3.19 1weeA2 CYS 63 H -0.05 0.19 -0.44 -0.55 8.50 7.65 1weeA2 CYS 63 HA -0.04 0.11 0.57 -0.75 4.58 4.47 1weeA2 CYS 63 HB2 -0.14 -0.01 0.17 -0.04 2.97 2.95 1weeA2 CYS 63 HB3 -0.11 0.05 -0.04 -0.04 2.97 2.83 1weeA2 ILE 64 H -0.14 0.56 -0.06 -0.55 8.25 8.07 1weeA2 ILE 64 HA -0.14 -0.02 0.26 -0.75 4.18 3.53 1weeA2 ILE 64 HB -0.12 0.13 0.11 -0.04 1.89 1.97 1weeA2 ILE 64 HG12 -0.30 -0.00 -0.52 -0.04 1.49 0.62 1weeA2 ILE 64 HG13 -0.48 -0.03 -0.05 -0.04 1.21 0.60 1weeA2 ILE 64 HG23 -0.14 0.00 -0.05 -0.04 0.93 0.71 1weeA2 ILE 64 HD13 -0.28 0.03 -0.06 -0.04 0.88 0.52 1weeA2 GLU 65 H -0.03 0.22 -0.57 -0.55 8.60 7.67 1weeA2 GLU 65 HA -0.02 0.12 0.57 -0.75 4.29 4.20 1weeA2 GLU 65 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1weeA2 GLU 65 HB3 0.00 0.00 -0.06 -0.04 1.99 1.89 1weeA2 GLU 65 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 1weeA2 GLU 65 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1weeA2 LEU 66 H -0.02 0.07 -0.07 -0.55 8.37 7.80 1weeA2 LEU 66 HA -0.01 -0.03 0.39 -0.75 4.35 3.94 1weeA2 LEU 66 HB2 -0.01 0.06 0.28 -0.04 1.64 1.92 1weeA2 LEU 66 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.61 1weeA2 LEU 66 HG -0.00 -0.01 0.05 -0.04 1.64 1.63 1weeA2 LEU 66 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1weeA2 LEU 66 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1weeA2 SER 67 H -0.04 0.46 -0.23 -0.55 8.46 8.10 1weeA2 SER 67 HA -0.03 -0.10 0.30 -0.75 4.49 3.90 1weeA2 SER 67 HB2 -0.06 -0.12 -0.02 -0.04 3.95 3.71 1weeA2 SER 67 HB3 -0.05 0.19 -0.08 -0.04 3.93 3.94 1weeA2 GLY 68 H -0.02 -0.05 0.12 -0.55 8.43 7.94 1weeA2 GLY 68 HA2 -0.01 0.06 0.39 -0.51 4.01 3.93 1weeA2 GLY 68 HA3 -0.02 -0.07 0.32 -0.51 4.01 3.73 1weeA2 PRO 69 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1weeA2 PRO 69 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.15 1weeA2 PRO 69 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1weeA2 PRO 69 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1weeA2 PRO 69 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1weeA2 PRO 69 HD2 -0.01 -0.00 0.24 -0.04 3.68 3.86 1weeA2 PRO 69 HD3 -0.01 0.22 0.19 -0.04 3.65 4.00 1weeA2 SER 70 H -0.02 0.28 0.16 -0.55 8.46 8.33 1weeA2 SER 70 HA -0.01 -0.02 0.46 -0.75 4.49 4.17 1weeA2 SER 70 HB2 -0.02 0.21 -0.19 -0.04 3.95 3.90 1weeA2 SER 70 HB3 -0.02 0.06 -0.15 -0.04 3.93 3.78 1weeA2 SER 71 H -0.01 0.11 0.11 -0.55 8.46 8.12 1weeA2 SER 71 HA -0.01 0.14 0.51 -0.75 4.49 4.38 1weeA2 SER 71 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 1weeA2 SER 71 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 1weeA2 GLY 72 H -0.01 0.04 -0.05 -0.55 8.43 7.86 1weeA2 GLY 72 HA2 -0.01 0.02 0.15 -0.51 4.01 3.65 1weeA2 GLY 72 HA3 -0.02 0.17 0.14 -0.51 4.01 3.79