============================================================================= 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 1.620 15.709 1.376 -99.200 -91.000 TRP6 15 1.020 -0.168 14.994 0.013 -99.200 -91.000 TRP 40 1.040 2.680 11.121 1.577 -99.200 -91.000 TRP6 40 1.020 3.073 11.081 -0.748 -99.200 -91.000 HIS 41 0.900 3.730 3.544 5.758 -99.200 -91.000 HIS 42 0.900 11.498 6.256 4.540 -99.200 -91.000 PHE 58 1.000 1.585 0.159 0.562 -99.200 -91.000 PHE 61 1.000 3.488 -4.754 7.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA10 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 1weeA10 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 1weeA10 SER 2 H -0.00 0.18 0.06 -0.55 8.46 8.15 1weeA10 SER 2 HA -0.00 0.11 0.65 -0.75 4.49 4.49 1weeA10 SER 2 HB2 0.00 -0.06 -0.00 -0.04 3.95 3.85 1weeA10 SER 2 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 1weeA10 SER 3 H 0.00 0.26 0.16 -0.55 8.46 8.34 1weeA10 SER 3 HA 0.00 0.17 0.75 -0.75 4.49 4.66 1weeA10 SER 3 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1weeA10 SER 3 HB3 0.00 0.00 0.01 -0.04 3.93 3.91 1weeA10 GLY 4 H 0.00 0.23 0.08 -0.55 8.43 8.19 1weeA10 GLY 4 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 1weeA10 GLY 4 HA3 0.00 0.15 0.89 -0.51 4.01 4.55 1weeA10 SER 5 H 0.00 0.16 0.07 -0.55 8.46 8.14 1weeA10 SER 5 HA 0.00 0.01 0.38 -0.75 4.49 4.13 1weeA10 SER 5 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1weeA10 SER 5 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 1weeA10 SER 6 H 0.00 0.09 0.27 -0.55 8.46 8.28 1weeA10 SER 6 HA 0.00 0.01 0.47 -0.75 4.49 4.21 1weeA10 SER 6 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 1weeA10 SER 6 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1weeA10 GLY 7 H 0.00 0.13 0.20 -0.55 8.43 8.22 1weeA10 GLY 7 HA2 0.00 0.05 0.36 -0.51 4.01 3.92 1weeA10 GLY 7 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 1weeA10 MET 8 H 0.00 0.19 0.15 -0.55 8.47 8.27 1weeA10 MET 8 HA 0.00 0.06 0.48 -0.75 4.52 4.31 1weeA10 MET 8 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1weeA10 MET 8 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1weeA10 MET 8 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 1weeA10 MET 8 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 1weeA10 MET 8 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1weeA10 GLU 9 H 0.00 0.15 0.15 -0.55 8.60 8.36 1weeA10 GLU 9 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1weeA10 GLU 9 HB2 0.00 -0.06 0.13 -0.04 2.09 2.13 1weeA10 GLU 9 HB3 0.01 0.09 0.14 -0.04 1.99 2.18 1weeA10 GLU 9 HG2 0.01 0.03 -0.02 -0.04 2.34 2.33 1weeA10 GLU 9 HG3 0.01 0.03 0.10 -0.04 2.34 2.43 1weeA10 ARG 10 H 0.00 0.35 -0.80 -0.55 8.46 7.47 1weeA10 ARG 10 HA 0.00 -0.00 0.35 -0.75 4.34 3.93 1weeA10 ARG 10 HB2 0.00 -0.04 -0.00 -0.04 1.90 1.82 1weeA10 ARG 10 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 1weeA10 ARG 10 HG2 0.00 0.00 -0.04 -0.04 1.67 1.59 1weeA10 ARG 10 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.57 1weeA10 ARG 10 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1weeA10 ARG 10 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 1weeA10 GLY 11 H 0.00 0.11 0.16 -0.55 8.43 8.15 1weeA10 GLY 11 HA2 0.00 -0.01 0.31 -0.51 4.01 3.79 1weeA10 GLY 11 HA3 0.00 0.15 0.89 -0.51 4.01 4.54 1weeA10 VAL 12 H 0.01 0.12 0.13 -0.55 8.24 7.94 1weeA10 VAL 12 HA 0.03 -0.06 0.50 -0.75 4.13 3.84 1weeA10 VAL 12 HB 0.03 0.08 0.18 -0.04 2.12 2.37 1weeA10 VAL 12 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 1weeA10 VAL 12 HG23 -0.00 -0.05 0.11 -0.04 0.95 0.97 1weeA10 ASP 13 H 0.01 -0.09 0.30 -0.55 8.40 8.07 1weeA10 ASP 13 HA 0.02 0.29 0.93 -0.75 4.63 5.12 1weeA10 ASP 13 HB2 -0.00 0.15 -0.05 -0.04 2.71 2.76 1weeA10 ASP 13 HB3 -0.03 -0.10 0.10 -0.04 2.70 2.63 1weeA10 ASN 14 H -0.05 -0.01 0.22 -0.55 8.53 8.14 1weeA10 ASN 14 HA -0.21 0.07 0.39 -0.75 4.76 4.25 1weeA10 ASN 14 HB2 -0.18 0.00 0.19 -0.04 2.88 2.86 1weeA10 ASN 14 HB3 -0.33 -0.10 0.13 -0.04 2.79 2.44 1weeA10 ASN 14 HD21 -0.26 0.01 0.10 -0.04 7.03 6.83 1weeA10 ASN 14 HD22 -0.38 0.01 0.03 -0.04 7.74 7.36 1weeA10 TRP 15 H 0.10 -0.10 -0.25 -0.55 7.97 7.18 1weeA10 TRP 15 HA 0.19 0.26 0.81 -0.75 4.62 5.12 1weeA10 TRP 15 HB2 0.00 -0.07 -0.00 -0.04 3.23 3.12 1weeA10 TRP 15 HB3 0.57 -0.09 0.09 -0.04 3.23 3.77 1weeA10 TRP 15 HD1 -0.14 -0.04 -0.01 -0.04 7.22 6.99 1weeA10 TRP 15 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1weeA10 TRP 15 HE3 0.44 0.02 0.01 -0.04 7.59 8.02 1weeA10 TRP 15 HZ2 0.16 0.01 -0.03 -0.04 7.44 7.53 1weeA10 TRP 15 HZ3 0.16 0.04 -0.03 -0.04 7.13 7.26 1weeA10 TRP 15 HH2 0.19 0.02 -0.03 -0.04 7.19 7.33 1weeA10 LYS 16 H 0.60 0.11 0.10 -0.55 8.42 8.67 1weeA10 LYS 16 HA 0.18 0.34 0.83 -0.75 4.32 4.91 1weeA10 LYS 16 HB2 0.18 0.06 0.06 -0.04 1.87 2.12 1weeA10 LYS 16 HB3 0.20 -0.06 0.20 -0.04 1.79 2.09 1weeA10 LYS 16 HG2 0.11 -0.04 0.09 -0.04 1.46 1.58 1weeA10 LYS 16 HG3 0.10 0.09 0.06 -0.04 1.46 1.66 1weeA10 LYS 16 HD2 0.08 0.04 -0.01 -0.04 1.69 1.77 1weeA10 LYS 16 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1weeA10 LYS 16 HE2 0.06 0.04 -0.00 -0.04 2.99 3.04 1weeA10 LYS 16 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1weeA10 VAL 17 H 0.30 0.04 -0.42 -0.55 8.24 7.61 1weeA10 VAL 17 HA 0.25 -0.15 0.40 -0.75 4.13 3.88 1weeA10 VAL 17 HB 0.03 0.06 0.11 -0.04 2.12 2.28 1weeA10 VAL 17 HG13 -0.06 0.02 -0.36 -0.04 0.97 0.53 1weeA10 VAL 17 HG23 -0.11 -0.05 -0.02 -0.04 0.95 0.74 1weeA10 ASP 18 H -0.07 0.30 0.22 -0.55 8.40 8.31 1weeA10 ASP 18 HA -0.08 0.08 0.64 -0.75 4.63 4.51 1weeA10 ASP 18 HB2 0.01 0.26 -0.03 -0.04 2.71 2.91 1weeA10 ASP 18 HB3 -0.02 -0.10 0.04 -0.04 2.70 2.58 1weeA10 CYS 19 H -0.15 0.45 0.21 -0.55 8.50 8.46 1weeA10 CYS 19 HA -0.39 0.17 0.97 -0.75 4.58 4.58 1weeA10 CYS 19 HB2 -0.36 0.11 0.08 -0.04 2.97 2.76 1weeA10 CYS 19 HB3 -0.09 -0.17 0.07 -0.04 2.97 2.73 1weeA10 LYS 20 H 0.04 0.02 0.19 -0.55 8.42 8.12 1weeA10 LYS 20 HA -0.00 0.29 0.80 -0.75 4.32 4.65 1weeA10 LYS 20 HB2 -0.05 0.08 0.04 -0.04 1.87 1.90 1weeA10 LYS 20 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 1weeA10 LYS 20 HG2 0.05 -0.09 0.05 -0.04 1.46 1.43 1weeA10 LYS 20 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.49 1weeA10 LYS 20 HD2 0.22 -0.10 0.10 -0.04 1.69 1.87 1weeA10 LYS 20 HD3 0.18 -0.02 0.01 -0.04 1.68 1.81 1weeA10 LYS 20 HE2 0.23 0.13 -0.04 -0.04 2.99 3.27 1weeA10 LYS 20 HE3 0.07 0.01 0.00 -0.04 2.99 3.03 1weeA10 CYS 21 H 0.05 -0.10 0.12 -0.55 8.50 8.01 1weeA10 CYS 21 HA 0.02 0.16 0.44 -0.75 4.58 4.45 1weeA10 CYS 21 HB2 0.05 0.10 0.07 -0.04 2.97 3.14 1weeA10 CYS 21 HB3 0.08 0.01 0.16 -0.04 2.97 3.17 1weeA10 GLY 22 H 0.02 -0.08 -0.29 -0.55 8.43 7.54 1weeA10 GLY 22 HA2 0.00 0.15 0.17 -0.51 4.01 3.82 1weeA10 GLY 22 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 1weeA10 THR 23 H 0.04 -0.01 0.01 -0.55 8.28 7.78 1weeA10 THR 23 HA 0.01 0.08 0.43 -0.75 4.39 4.16 1weeA10 THR 23 HB 0.01 -0.13 0.12 -0.04 4.32 4.28 1weeA10 THR 23 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1weeA10 LYS 24 H -0.01 0.15 0.28 -0.55 8.42 8.27 1weeA10 LYS 24 HA -0.05 0.03 0.73 -0.75 4.32 4.28 1weeA10 LYS 24 HB2 -0.01 0.09 0.06 -0.04 1.87 1.98 1weeA10 LYS 24 HB3 -0.01 0.07 0.09 -0.04 1.79 1.90 1weeA10 LYS 24 HG2 -0.00 -0.17 0.21 -0.04 1.46 1.45 1weeA10 LYS 24 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.43 1weeA10 LYS 24 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1weeA10 LYS 24 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 1weeA10 LYS 24 HE2 0.00 -0.06 0.06 -0.04 2.99 2.95 1weeA10 LYS 24 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 1weeA10 ASP 25 H -0.01 0.00 0.08 -0.55 8.40 7.92 1weeA10 ASP 25 HA -0.01 0.25 0.83 -0.75 4.63 4.94 1weeA10 ASP 25 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 1weeA10 ASP 25 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 1weeA10 ASP 26 H -0.04 0.13 0.08 -0.55 8.40 8.01 1weeA10 ASP 26 HA -0.06 -0.06 0.30 -0.75 4.63 4.06 1weeA10 ASP 26 HB2 -0.15 -0.03 0.09 -0.04 2.71 2.59 1weeA10 ASP 26 HB3 -0.08 0.06 0.06 -0.04 2.70 2.70 1weeA10 ASP 27 H 0.03 -0.03 0.17 -0.55 8.40 8.03 1weeA10 ASP 27 HA -0.00 0.25 0.86 -0.75 4.63 4.99 1weeA10 ASP 27 HB2 0.04 0.07 0.05 -0.04 2.71 2.83 1weeA10 ASP 27 HB3 0.05 -0.17 0.14 -0.04 2.70 2.68 1weeA10 GLY 28 H 0.03 -0.05 0.14 -0.55 8.43 8.00 1weeA10 GLY 28 HA2 -0.02 0.12 0.32 -0.51 4.01 3.92 1weeA10 GLY 28 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 1weeA10 GLU 29 H 0.03 0.05 0.16 -0.55 8.60 8.30 1weeA10 GLU 29 HA -0.04 0.25 0.91 -0.75 4.29 4.66 1weeA10 GLU 29 HB2 -0.05 -0.09 0.04 -0.04 2.09 1.95 1weeA10 GLU 29 HB3 -0.15 0.02 0.10 -0.04 1.99 1.92 1weeA10 GLU 29 HG2 -0.12 0.19 -0.04 -0.04 2.34 2.34 1weeA10 GLU 29 HG3 -0.16 -0.07 -0.19 -0.04 2.34 1.88 1weeA10 ARG 30 H -0.01 0.11 0.15 -0.55 8.46 8.16 1weeA10 ARG 30 HA 0.00 0.13 0.50 -0.75 4.34 4.22 1weeA10 ARG 30 HB2 -0.00 0.07 0.09 -0.04 1.90 2.02 1weeA10 ARG 30 HB3 0.01 -0.09 0.08 -0.04 1.80 1.76 1weeA10 ARG 30 HG2 0.01 0.09 -0.10 -0.04 1.67 1.63 1weeA10 ARG 30 HG3 0.04 0.03 -0.15 -0.04 1.67 1.56 1weeA10 ARG 30 HD2 0.03 0.09 0.04 -0.04 3.22 3.34 1weeA10 ARG 30 HD3 0.00 -0.05 0.08 -0.04 3.22 3.21 1weeA10 MET 31 H 0.08 0.30 0.21 -0.55 8.47 8.51 1weeA10 MET 31 HA 0.12 0.20 0.70 -0.75 4.52 4.80 1weeA10 MET 31 HB2 0.24 0.02 -0.15 -0.04 2.15 2.22 1weeA10 MET 31 HB3 0.32 -0.17 -0.10 -0.04 2.03 2.04 1weeA10 MET 31 HG2 0.19 0.11 -0.49 -0.04 2.63 2.39 1weeA10 MET 31 HG3 0.07 0.13 -0.56 -0.04 2.56 2.15 1weeA10 MET 31 HE3 -0.10 0.01 -0.22 -0.04 2.10 1.76 1weeA10 LEU 32 H 0.07 0.19 0.27 -0.55 8.37 8.35 1weeA10 LEU 32 HA -0.12 0.16 0.80 -0.75 4.35 4.43 1weeA10 LEU 32 HB2 -0.19 0.09 0.05 -0.04 1.64 1.55 1weeA10 LEU 32 HB3 -0.11 -0.00 -0.22 -0.04 1.64 1.26 1weeA10 LEU 32 HG -0.48 0.01 -0.36 -0.04 1.64 0.77 1weeA10 LEU 32 HD13 -0.38 0.01 -0.10 -0.04 0.93 0.41 1weeA10 LEU 32 HD23 -0.45 -0.02 -0.02 -0.04 0.89 0.36 1weeA10 ALA 33 H -0.74 0.17 0.07 -0.55 8.40 7.36 1weeA10 ALA 33 HA -0.71 0.08 0.20 -0.75 4.34 3.17 1weeA10 ALA 33 HB3 -0.80 0.03 -0.08 -0.04 1.41 0.52 1weeA10 CYS 34 H -0.13 -0.09 0.22 -0.55 8.50 7.96 1weeA10 CYS 34 HA 0.23 0.25 0.74 -0.75 4.58 5.05 1weeA10 CYS 34 HB2 0.28 0.14 0.09 -0.04 2.97 3.44 1weeA10 CYS 34 HB3 0.06 -0.27 0.36 -0.04 2.97 3.08 1weeA10 ASP 35 H 0.05 0.25 0.27 -0.55 8.40 8.42 1weeA10 ASP 35 HA -0.02 0.10 0.24 -0.75 4.63 4.20 1weeA10 ASP 35 HB2 0.00 -0.04 0.22 -0.04 2.71 2.85 1weeA10 ASP 35 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1weeA10 GLY 36 H -0.02 0.04 -0.41 -0.55 8.43 7.49 1weeA10 GLY 36 HA2 -0.03 0.09 0.35 -0.51 4.01 3.92 1weeA10 GLY 36 HA3 -0.04 -0.17 0.32 -0.51 4.01 3.61 1weeA10 CYS 37 H -0.00 -0.16 0.07 -0.55 8.50 7.86 1weeA10 CYS 37 HA 0.01 0.25 0.85 -0.75 4.58 4.93 1weeA10 CYS 37 HB2 0.04 0.10 -0.02 -0.04 2.97 3.05 1weeA10 CYS 37 HB3 0.02 -0.02 0.02 -0.04 2.97 2.95 1weeA10 GLY 38 H 0.01 -0.21 0.18 -0.55 8.43 7.86 1weeA10 GLY 38 HA2 -0.08 -0.04 0.25 -0.51 4.01 3.64 1weeA10 GLY 38 HA3 0.01 0.29 0.92 -0.51 4.01 4.72 1weeA10 VAL 39 H -0.01 -0.08 0.30 -0.55 8.24 7.90 1weeA10 VAL 39 HA 0.08 0.21 0.87 -0.75 4.13 4.54 1weeA10 VAL 39 HB 0.24 -0.16 0.08 -0.04 2.12 2.24 1weeA10 VAL 39 HG13 0.16 0.01 -0.04 -0.04 0.97 1.06 1weeA10 VAL 39 HG23 0.12 0.06 -0.17 -0.04 0.95 0.92 1weeA10 TRP 40 H 0.28 0.15 -0.06 -0.55 7.97 7.79 1weeA10 TRP 40 HA -0.03 0.21 0.33 -0.75 4.62 4.36 1weeA10 TRP 40 HB2 -0.09 -0.07 0.05 -0.04 3.23 3.08 1weeA10 TRP 40 HB3 -0.13 -0.01 -0.14 -0.04 3.23 2.90 1weeA10 TRP 40 HD1 0.06 -0.08 -0.08 -0.04 7.22 7.09 1weeA10 TRP 40 HE1 -0.57 0.05 -0.05 -0.04 10.20 9.59 1weeA10 TRP 40 HE3 -0.19 -0.13 -0.55 -0.04 7.59 6.67 1weeA10 TRP 40 HZ2 -2.04 0.06 -0.06 -0.04 7.44 5.35 1weeA10 TRP 40 HZ3 -0.23 0.19 -0.08 -0.04 7.13 6.96 1weeA10 TRP 40 HH2 -0.44 0.06 -0.04 -0.04 7.19 6.72 1weeA10 HIS 41 H 0.16 0.19 0.28 -0.55 8.41 8.49 1weeA10 HIS 41 HA -0.01 0.19 0.84 -0.75 4.63 4.90 1weeA10 HIS 41 HB2 -0.06 0.06 0.03 -0.04 3.26 3.25 1weeA10 HIS 41 HB3 0.05 -0.03 -0.07 -0.04 3.20 3.11 1weeA10 HIS 41 HD2 0.07 0.07 -0.61 -0.04 6.97 6.45 1weeA10 HIS 41 HE1 0.10 -0.05 -0.06 -0.04 7.75 7.70 1weeA10 HIS 42 H -0.05 0.12 0.10 -0.55 8.41 8.04 1weeA10 HIS 42 HA 0.03 0.33 0.49 -0.75 4.63 4.73 1weeA10 HIS 42 HB2 0.05 -0.04 0.24 -0.04 3.26 3.47 1weeA10 HIS 42 HB3 0.03 -0.13 0.12 -0.04 3.20 3.17 1weeA10 HIS 42 HD2 -0.00 0.20 -0.15 -0.04 6.97 6.98 1weeA10 HIS 42 HE1 -0.01 0.01 0.02 -0.04 7.75 7.73 1weeA10 THR 43 H 0.10 0.43 0.25 -0.55 8.28 8.51 1weeA10 THR 43 HA -0.03 0.01 0.25 -0.75 4.39 3.87 1weeA10 THR 43 HB -0.01 0.08 -0.27 -0.04 4.32 4.08 1weeA10 THR 43 HG23 -0.00 0.00 -0.28 -0.04 1.22 0.90 1weeA10 ARG 44 H 0.04 -0.07 -0.38 -0.55 8.46 7.50 1weeA10 ARG 44 HA 0.02 0.38 0.31 -0.75 4.34 4.29 1weeA10 ARG 44 HB2 -0.02 -0.15 0.08 -0.04 1.90 1.76 1weeA10 ARG 44 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.78 1weeA10 ARG 44 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1weeA10 ARG 44 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1weeA10 ARG 44 HD2 -0.00 0.14 0.04 -0.04 3.22 3.37 1weeA10 ARG 44 HD3 -0.01 -0.16 0.09 -0.04 3.22 3.09 1weeA10 CYS 45 H 0.10 -0.06 -0.09 -0.55 8.50 7.91 1weeA10 CYS 45 HA 0.08 0.05 0.33 -0.75 4.58 4.29 1weeA10 CYS 45 HB2 0.20 0.03 0.19 -0.04 2.97 3.35 1weeA10 CYS 45 HB3 0.15 -0.02 0.03 -0.04 2.97 3.09 1weeA10 ILE 46 H 0.13 0.48 -0.35 -0.55 8.25 7.95 1weeA10 ILE 46 HA 0.20 -0.00 0.45 -0.75 4.18 4.07 1weeA10 ILE 46 HB 0.23 -0.03 -0.02 -0.04 1.89 2.03 1weeA10 ILE 46 HG12 0.04 0.12 -0.08 -0.04 1.49 1.54 1weeA10 ILE 46 HG13 0.03 0.00 0.05 -0.04 1.21 1.25 1weeA10 ILE 46 HG23 0.22 -0.05 -0.13 -0.04 0.93 0.94 1weeA10 ILE 46 HD13 -0.30 -0.03 -0.11 -0.04 0.88 0.40 1weeA10 GLY 47 H 0.06 0.49 -0.22 -0.55 8.43 8.22 1weeA10 GLY 47 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1weeA10 GLY 47 HA3 0.06 0.01 0.57 -0.51 4.01 4.13 1weeA10 ILE 48 H 0.03 0.03 0.05 -0.55 8.25 7.81 1weeA10 ILE 48 HA 0.01 -0.05 0.35 -0.75 4.18 3.74 1weeA10 ILE 48 HB -0.03 -0.08 0.03 -0.04 1.89 1.77 1weeA10 ILE 48 HG12 -0.01 0.15 0.05 -0.04 1.49 1.63 1weeA10 ILE 48 HG13 0.01 -0.03 0.05 -0.04 1.21 1.20 1weeA10 ILE 48 HG23 -0.01 -0.01 -0.31 -0.04 0.93 0.56 1weeA10 ILE 48 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1weeA10 ASN 49 H 0.00 0.05 0.14 -0.55 8.53 8.17 1weeA10 ASN 49 HA 0.00 0.18 0.76 -0.75 4.76 4.95 1weeA10 ASN 49 HB2 0.00 0.15 0.08 -0.04 2.88 3.08 1weeA10 ASN 49 HB3 0.00 -0.17 0.05 -0.04 2.79 2.63 1weeA10 ASN 49 HD21 -0.00 -0.28 0.09 -0.04 7.03 6.80 1weeA10 ASN 49 HD22 -0.01 0.10 0.09 -0.04 7.74 7.88 1weeA10 ASN 50 H -0.01 0.12 0.12 -0.55 8.53 8.22 1weeA10 ASN 50 HA -0.00 0.06 0.32 -0.75 4.76 4.38 1weeA10 ASN 50 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 1weeA10 ASN 50 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.83 1weeA10 ASN 50 HD21 -0.01 -0.07 -0.20 -0.04 7.03 6.72 1weeA10 ASN 50 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1weeA10 ALA 51 H -0.00 -0.07 -0.19 -0.55 8.40 7.59 1weeA10 ALA 51 HA -0.00 0.08 0.43 -0.75 4.34 4.09 1weeA10 ALA 51 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1weeA10 ASP 52 H -0.00 -0.15 -0.13 -0.55 8.40 7.58 1weeA10 ASP 52 HA 0.00 -0.01 0.30 -0.75 4.63 4.16 1weeA10 ASP 52 HB2 0.00 -0.19 0.12 -0.04 2.71 2.61 1weeA10 ASP 52 HB3 0.00 0.14 0.10 -0.04 2.70 2.90 1weeA10 ALA 53 H -0.00 0.01 0.14 -0.55 8.40 8.00 1weeA10 ALA 53 HA -0.00 0.27 0.85 -0.75 4.34 4.70 1weeA10 ALA 53 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1weeA10 LEU 54 H -0.01 0.14 0.13 -0.55 8.37 8.08 1weeA10 LEU 54 HA -0.03 0.15 0.75 -0.75 4.35 4.46 1weeA10 LEU 54 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1weeA10 LEU 54 HB3 -0.05 0.06 0.02 -0.04 1.64 1.63 1weeA10 LEU 54 HG -0.01 -0.01 -0.08 -0.04 1.64 1.49 1weeA10 LEU 54 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1weeA10 LEU 54 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 1weeA10 PRO 55 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1weeA10 PRO 55 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 1weeA10 PRO 55 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1weeA10 PRO 55 HG2 0.07 -0.01 -0.18 -0.04 2.03 1.86 1weeA10 PRO 55 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 1weeA10 PRO 55 HD2 -0.04 0.05 0.15 -0.04 3.68 3.80 1weeA10 PRO 55 HD3 -0.00 0.22 0.19 -0.04 3.65 4.01 1weeA10 SER 56 H 0.01 0.11 0.15 -0.55 8.46 8.18 1weeA10 SER 56 HA -0.00 0.13 0.46 -0.75 4.49 4.32 1weeA10 SER 56 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1weeA10 SER 56 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1weeA10 LYS 57 H 0.02 0.10 -0.03 -0.55 8.42 7.96 1weeA10 LYS 57 HA 0.02 0.16 0.79 -0.75 4.32 4.54 1weeA10 LYS 57 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.75 1weeA10 LYS 57 HB3 -0.00 0.09 -0.15 -0.04 1.79 1.68 1weeA10 LYS 57 HG2 -0.00 -0.09 0.09 -0.04 1.46 1.42 1weeA10 LYS 57 HG3 -0.02 0.00 -0.10 -0.04 1.46 1.30 1weeA10 LYS 57 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1weeA10 LYS 57 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1weeA10 LYS 57 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1weeA10 LYS 57 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1weeA10 PHE 58 H 0.10 0.15 0.15 -0.55 8.34 8.19 1weeA10 PHE 58 HA -0.06 0.20 0.84 -0.75 4.62 4.85 1weeA10 PHE 58 HB2 -0.05 0.09 -0.10 -0.04 3.15 3.05 1weeA10 PHE 58 HB3 -0.07 0.04 -0.02 -0.04 3.06 2.97 1weeA10 PHE 58 HD2 -0.08 -0.07 -0.16 -0.04 7.28 6.93 1weeA10 PHE 58 HE2 -0.13 -0.02 -0.14 -0.04 7.38 7.04 1weeA10 PHE 58 HZ -0.15 -0.06 -0.11 -0.04 7.32 6.95 1weeA10 LEU 59 H -0.70 0.29 0.12 -0.55 8.37 7.54 1weeA10 LEU 59 HA -0.30 0.01 0.97 -0.75 4.35 4.27 1weeA10 LEU 59 HB2 -0.30 0.09 -0.01 -0.04 1.64 1.38 1weeA10 LEU 59 HB3 -0.23 -0.03 -0.13 -0.04 1.64 1.20 1weeA10 LEU 59 HG -0.12 0.14 -0.18 -0.04 1.64 1.44 1weeA10 LEU 59 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.74 1weeA10 LEU 59 HD23 -0.12 0.02 -0.35 -0.04 0.89 0.39 1weeA10 CYS 60 H -0.22 0.02 0.17 -0.55 8.50 7.93 1weeA10 CYS 60 HA -0.29 0.24 0.60 -0.75 4.58 4.38 1weeA10 CYS 60 HB2 -0.04 0.05 0.11 -0.04 2.97 3.05 1weeA10 CYS 60 HB3 -0.13 0.11 0.10 -0.04 2.97 3.01 1weeA10 PHE 61 H 0.22 0.21 0.14 -0.55 8.34 8.36 1weeA10 PHE 61 HA -0.08 0.13 0.32 -0.75 4.62 4.24 1weeA10 PHE 61 HB2 -0.01 -0.07 0.13 -0.04 3.15 3.16 1weeA10 PHE 61 HB3 -0.02 0.09 -0.03 -0.04 3.06 3.06 1weeA10 PHE 61 HD2 -0.00 -0.04 0.06 -0.04 7.28 7.26 1weeA10 PHE 61 HE2 0.02 0.03 0.03 -0.04 7.38 7.43 1weeA10 PHE 61 HZ 0.02 0.05 0.03 -0.04 7.32 7.38 1weeA10 ARG 62 H 0.11 0.00 -0.38 -0.55 8.46 7.64 1weeA10 ARG 62 HA 0.05 0.16 0.43 -0.75 4.34 4.23 1weeA10 ARG 62 HB2 0.05 0.09 0.05 -0.04 1.90 2.05 1weeA10 ARG 62 HB3 0.05 -0.09 0.08 -0.04 1.80 1.80 1weeA10 ARG 62 HG2 0.02 -0.10 -0.11 -0.04 1.67 1.44 1weeA10 ARG 62 HG3 0.01 0.00 -0.31 -0.04 1.67 1.34 1weeA10 ARG 62 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 1weeA10 ARG 62 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1weeA10 CYS 63 H -0.02 -0.01 -0.03 -0.55 8.50 7.89 1weeA10 CYS 63 HA -0.03 0.06 0.32 -0.75 4.58 4.18 1weeA10 CYS 63 HB2 -0.12 -0.15 0.22 -0.04 2.97 2.88 1weeA10 CYS 63 HB3 -0.10 0.06 -0.00 -0.04 2.97 2.90 1weeA10 ILE 64 H -0.12 0.68 -0.47 -0.55 8.25 7.79 1weeA10 ILE 64 HA -0.13 -0.04 0.24 -0.75 4.18 3.51 1weeA10 ILE 64 HB -0.13 0.27 -0.02 -0.04 1.89 1.97 1weeA10 ILE 64 HG12 -0.24 -0.04 -0.08 -0.04 1.49 1.09 1weeA10 ILE 64 HG13 -0.28 -0.04 -0.44 -0.04 1.21 0.42 1weeA10 ILE 64 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.64 1weeA10 ILE 64 HD13 -0.39 -0.01 -0.11 -0.04 0.88 0.32 1weeA10 GLU 65 H -0.04 0.48 -0.40 -0.55 8.60 8.09 1weeA10 GLU 65 HA -0.03 0.12 0.75 -0.75 4.29 4.38 1weeA10 GLU 65 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 1weeA10 GLU 65 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1weeA10 GLU 65 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.27 1weeA10 GLU 65 HG3 0.02 -0.05 0.02 -0.04 2.34 2.28 1weeA10 LEU 66 H -0.02 0.48 0.10 -0.55 8.37 8.39 1weeA10 LEU 66 HA -0.01 0.04 0.31 -0.75 4.35 3.93 1weeA10 LEU 66 HB2 -0.00 -0.06 -0.05 -0.04 1.64 1.48 1weeA10 LEU 66 HB3 -0.02 -0.18 0.00 -0.04 1.64 1.40 1weeA10 LEU 66 HG -0.01 0.31 -0.57 -0.04 1.64 1.33 1weeA10 LEU 66 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1weeA10 LEU 66 HD23 -0.00 -0.08 -0.31 -0.04 0.89 0.45 1weeA10 SER 67 H -0.04 0.59 -0.29 -0.55 8.46 8.17 1weeA10 SER 67 HA -0.04 -0.07 0.22 -0.75 4.49 3.85 1weeA10 SER 67 HB2 -0.02 0.28 -0.12 -0.04 3.95 4.05 1weeA10 SER 67 HB3 -0.02 -0.11 0.20 -0.04 3.93 3.95 1weeA10 GLY 68 H -0.03 -0.05 -0.13 -0.55 8.43 7.67 1weeA10 GLY 68 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1weeA10 GLY 68 HA3 -0.02 0.16 0.63 -0.51 4.01 4.27 1weeA10 PRO 69 HA -0.00 0.09 0.29 -0.51 4.44 4.31 1weeA10 PRO 69 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 1weeA10 PRO 69 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1weeA10 PRO 69 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1weeA10 PRO 69 HG3 0.00 0.19 0.12 -0.04 2.03 2.31 1weeA10 PRO 69 HD2 -0.01 0.09 0.20 -0.04 3.68 3.93 1weeA10 PRO 69 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 1weeA10 SER 70 H -0.01 0.02 -0.82 -0.55 8.46 7.11 1weeA10 SER 70 HA -0.00 -0.09 0.30 -0.75 4.49 3.94 1weeA10 SER 70 HB2 -0.00 -0.03 -0.03 -0.04 3.95 3.84 1weeA10 SER 70 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.90 1weeA10 SER 71 H 0.00 0.06 0.31 -0.55 8.46 8.28 1weeA10 SER 71 HA 0.00 0.15 0.52 -0.75 4.49 4.41 1weeA10 SER 71 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1weeA10 SER 71 HB3 0.00 0.09 0.16 -0.04 3.93 4.15 1weeA10 GLY 72 H -0.00 0.05 -0.03 -0.55 8.43 7.90 1weeA10 GLY 72 HA2 -0.00 0.21 0.46 -0.51 4.01 4.17 1weeA10 GLY 72 HA3 -0.00 0.00 0.16 -0.51 4.01 3.66