============================================================================= 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 0.440 15.914 1.116 -99.200 -91.000 TRP6 15 1.020 -1.710 15.218 0.435 -99.200 -91.000 TRP 40 1.040 2.261 11.036 1.218 -99.200 -91.000 TRP6 40 1.020 2.792 11.399 -1.052 -99.200 -91.000 HIS 41 0.900 3.706 3.343 5.204 -99.200 -91.000 HIS 42 0.900 11.107 7.012 4.476 -99.200 -91.000 PHE 58 1.000 2.383 0.098 0.692 -99.200 -91.000 PHE 61 1.000 2.612 -5.936 7.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA8 GLY 1 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.59 1weeA8 GLY 1 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.61 1weeA8 SER 2 H -0.01 0.13 0.03 -0.55 8.46 8.07 1weeA8 SER 2 HA -0.01 0.06 0.70 -0.75 4.49 4.49 1weeA8 SER 2 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1weeA8 SER 2 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1weeA8 SER 3 H -0.00 0.24 0.17 -0.55 8.46 8.32 1weeA8 SER 3 HA -0.00 0.19 0.35 -0.75 4.49 4.28 1weeA8 SER 3 HB2 -0.00 -0.05 -0.01 -0.04 3.95 3.84 1weeA8 SER 3 HB3 -0.00 0.09 0.09 -0.04 3.93 4.06 1weeA8 GLY 4 H -0.00 0.02 -0.10 -0.55 8.43 7.80 1weeA8 GLY 4 HA2 -0.00 -0.02 0.26 -0.51 4.01 3.74 1weeA8 GLY 4 HA3 -0.00 0.13 0.26 -0.51 4.01 3.88 1weeA8 SER 5 H -0.00 -0.01 -0.18 -0.55 8.46 7.72 1weeA8 SER 5 HA -0.00 -0.04 0.22 -0.75 4.49 3.91 1weeA8 SER 5 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1weeA8 SER 5 HB3 -0.00 -0.07 -0.02 -0.04 3.93 3.80 1weeA8 SER 6 H -0.00 0.26 -0.56 -0.55 8.46 7.61 1weeA8 SER 6 HA -0.00 -0.09 0.52 -0.75 4.49 4.17 1weeA8 SER 6 HB2 -0.00 0.08 -0.08 -0.04 3.95 3.91 1weeA8 SER 6 HB3 -0.00 0.12 -0.00 -0.04 3.93 4.00 1weeA8 GLY 7 H -0.00 0.07 0.01 -0.55 8.43 7.95 1weeA8 GLY 7 HA2 -0.00 0.17 0.64 -0.51 4.01 4.31 1weeA8 GLY 7 HA3 -0.00 -0.09 0.38 -0.51 4.01 3.79 1weeA8 MET 8 H -0.00 0.05 0.11 -0.55 8.47 8.09 1weeA8 MET 8 HA -0.00 0.06 0.43 -0.75 4.52 4.26 1weeA8 MET 8 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 1weeA8 MET 8 HB3 -0.00 -0.01 0.09 -0.04 2.03 2.07 1weeA8 MET 8 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.54 1weeA8 MET 8 HG3 -0.00 -0.00 -0.08 -0.04 2.56 2.43 1weeA8 MET 8 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 1weeA8 GLU 9 H -0.00 0.21 0.15 -0.55 8.60 8.41 1weeA8 GLU 9 HA -0.00 0.04 0.61 -0.75 4.29 4.19 1weeA8 GLU 9 HB2 -0.00 0.08 -0.23 -0.04 2.09 1.90 1weeA8 GLU 9 HB3 -0.00 0.07 -0.08 -0.04 1.99 1.93 1weeA8 GLU 9 HG2 -0.00 0.04 -0.38 -0.04 2.34 1.95 1weeA8 GLU 9 HG3 -0.00 -0.08 -0.04 -0.04 2.34 2.17 1weeA8 ARG 10 H -0.00 0.13 0.06 -0.55 8.46 8.10 1weeA8 ARG 10 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1weeA8 ARG 10 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.98 1weeA8 ARG 10 HB3 -0.01 0.08 0.03 -0.04 1.80 1.85 1weeA8 ARG 10 HG2 -0.00 -0.05 0.09 -0.04 1.67 1.66 1weeA8 ARG 10 HG3 -0.00 0.03 0.05 -0.04 1.67 1.70 1weeA8 ARG 10 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1weeA8 ARG 10 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1weeA8 GLY 11 H -0.01 0.03 0.29 -0.55 8.43 8.20 1weeA8 GLY 11 HA2 -0.01 0.05 0.42 -0.51 4.01 3.95 1weeA8 GLY 11 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 1weeA8 VAL 12 H -0.02 0.14 0.17 -0.55 8.24 7.99 1weeA8 VAL 12 HA -0.02 0.07 0.85 -0.75 4.13 4.28 1weeA8 VAL 12 HB -0.01 0.00 0.01 -0.04 2.12 2.08 1weeA8 VAL 12 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.90 1weeA8 VAL 12 HG23 -0.02 0.07 0.09 -0.04 0.95 1.05 1weeA8 ASP 13 H -0.03 0.05 0.16 -0.55 8.40 8.04 1weeA8 ASP 13 HA -0.04 0.05 0.42 -0.75 4.63 4.32 1weeA8 ASP 13 HB2 0.03 0.02 0.12 -0.04 2.71 2.85 1weeA8 ASP 13 HB3 0.11 -0.08 0.08 -0.04 2.70 2.77 1weeA8 ASN 14 H -0.16 0.10 0.16 -0.55 8.53 8.08 1weeA8 ASN 14 HA -0.13 0.10 0.32 -0.75 4.76 4.29 1weeA8 ASN 14 HB2 -0.28 0.01 0.16 -0.04 2.88 2.73 1weeA8 ASN 14 HB3 -0.65 -0.05 0.06 -0.04 2.79 2.11 1weeA8 ASN 14 HD21 -0.19 -0.01 0.04 -0.04 7.03 6.82 1weeA8 ASN 14 HD22 -0.15 0.01 0.01 -0.04 7.74 7.57 1weeA8 TRP 15 H -0.44 -0.05 -0.33 -0.55 7.97 6.60 1weeA8 TRP 15 HA 0.13 -0.00 0.33 -0.75 4.62 4.33 1weeA8 TRP 15 HB2 -0.35 -0.02 -0.01 -0.04 3.23 2.81 1weeA8 TRP 15 HB3 0.14 0.00 -0.07 -0.04 3.23 3.27 1weeA8 TRP 15 HD1 -0.21 -0.04 -0.01 -0.04 7.22 6.92 1weeA8 TRP 15 HE1 -0.00 0.02 0.00 -0.04 10.20 10.18 1weeA8 TRP 15 HE3 0.37 0.05 0.02 -0.04 7.59 7.98 1weeA8 TRP 15 HZ2 0.10 0.01 -0.00 -0.04 7.44 7.51 1weeA8 TRP 15 HZ3 0.14 0.05 -0.00 -0.04 7.13 7.28 1weeA8 TRP 15 HH2 0.11 0.02 -0.01 -0.04 7.19 7.28 1weeA8 LYS 16 H 0.31 0.11 0.21 -0.55 8.42 8.50 1weeA8 LYS 16 HA 0.09 0.18 0.52 -0.75 4.32 4.36 1weeA8 LYS 16 HB2 0.16 -0.02 0.29 -0.04 1.87 2.26 1weeA8 LYS 16 HB3 0.08 -0.04 0.17 -0.04 1.79 1.97 1weeA8 LYS 16 HG2 0.05 0.12 0.10 -0.04 1.46 1.69 1weeA8 LYS 16 HG3 0.09 0.00 0.13 -0.04 1.46 1.64 1weeA8 LYS 16 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1weeA8 LYS 16 HD3 0.06 -0.06 0.05 -0.04 1.68 1.69 1weeA8 LYS 16 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1weeA8 LYS 16 HE3 0.04 0.01 0.04 -0.04 2.99 3.03 1weeA8 VAL 17 H 0.06 0.52 0.29 -0.55 8.24 8.57 1weeA8 VAL 17 HA 0.14 0.04 0.48 -0.75 4.13 4.03 1weeA8 VAL 17 HB -0.07 -0.08 -0.00 -0.04 2.12 1.92 1weeA8 VAL 17 HG13 -0.22 0.02 -0.09 -0.04 0.97 0.64 1weeA8 VAL 17 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1weeA8 ASP 18 H 0.03 0.23 -0.84 -0.55 8.40 7.26 1weeA8 ASP 18 HA -0.01 0.24 0.59 -0.75 4.63 4.70 1weeA8 ASP 18 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 1weeA8 ASP 18 HB3 -0.00 -0.07 0.08 -0.04 2.70 2.67 1weeA8 CYS 19 H -0.01 0.40 0.29 -0.55 8.50 8.63 1weeA8 CYS 19 HA 0.01 0.20 0.85 -0.75 4.58 4.88 1weeA8 CYS 19 HB2 -0.11 0.21 0.08 -0.04 2.97 3.11 1weeA8 CYS 19 HB3 0.12 -0.25 0.12 -0.04 2.97 2.91 1weeA8 LYS 20 H 0.18 0.06 0.19 -0.55 8.42 8.29 1weeA8 LYS 20 HA 0.07 0.22 0.58 -0.75 4.32 4.44 1weeA8 LYS 20 HB2 0.01 0.09 0.03 -0.04 1.87 1.96 1weeA8 LYS 20 HB3 0.08 -0.01 0.09 -0.04 1.79 1.91 1weeA8 LYS 20 HG2 0.12 -0.11 0.13 -0.04 1.46 1.57 1weeA8 LYS 20 HG3 0.06 0.02 0.02 -0.04 1.46 1.52 1weeA8 LYS 20 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1weeA8 LYS 20 HD3 0.02 0.05 -0.08 -0.04 1.68 1.63 1weeA8 LYS 20 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1weeA8 LYS 20 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.89 1weeA8 CYS 21 H 0.11 -0.05 0.06 -0.55 8.50 8.07 1weeA8 CYS 21 HA 0.04 0.12 0.37 -0.75 4.58 4.36 1weeA8 CYS 21 HB2 0.04 0.10 0.01 -0.04 2.97 3.08 1weeA8 CYS 21 HB3 0.07 -0.01 0.13 -0.04 2.97 3.12 1weeA8 GLY 22 H 0.08 -0.24 -0.29 -0.55 8.43 7.43 1weeA8 GLY 22 HA2 0.04 0.13 0.13 -0.51 4.01 3.79 1weeA8 GLY 22 HA3 0.03 0.21 0.79 -0.51 4.01 4.54 1weeA8 THR 23 H 0.08 -0.17 0.08 -0.55 8.28 7.72 1weeA8 THR 23 HA 0.06 0.17 0.80 -0.75 4.39 4.67 1weeA8 THR 23 HB 0.13 -0.06 0.11 -0.04 4.32 4.45 1weeA8 THR 23 HG23 0.12 -0.04 -0.04 -0.04 1.22 1.22 1weeA8 LYS 24 H 0.03 0.09 0.18 -0.55 8.42 8.17 1weeA8 LYS 24 HA 0.01 0.17 0.80 -0.75 4.32 4.55 1weeA8 LYS 24 HB2 0.01 0.03 -0.01 -0.04 1.87 1.86 1weeA8 LYS 24 HB3 0.01 0.03 -0.01 -0.04 1.79 1.79 1weeA8 LYS 24 HG2 0.02 -0.15 0.19 -0.04 1.46 1.48 1weeA8 LYS 24 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 1weeA8 LYS 24 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1weeA8 LYS 24 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1weeA8 LYS 24 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1weeA8 LYS 24 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1weeA8 ASP 25 H 0.02 0.00 0.12 -0.55 8.40 7.99 1weeA8 ASP 25 HA -0.01 0.23 0.89 -0.75 4.63 4.98 1weeA8 ASP 25 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1weeA8 ASP 25 HB3 -0.00 0.05 -0.07 -0.04 2.70 2.63 1weeA8 ASP 26 H -0.03 0.11 0.12 -0.55 8.40 8.06 1weeA8 ASP 26 HA 0.02 -0.01 0.38 -0.75 4.63 4.26 1weeA8 ASP 26 HB2 -0.07 0.01 0.06 -0.04 2.71 2.67 1weeA8 ASP 26 HB3 -0.04 0.02 0.14 -0.04 2.70 2.78 1weeA8 ASP 27 H 0.14 0.04 0.20 -0.55 8.40 8.24 1weeA8 ASP 27 HA 0.03 0.23 0.80 -0.75 4.63 4.93 1weeA8 ASP 27 HB2 0.06 0.06 0.07 -0.04 2.71 2.86 1weeA8 ASP 27 HB3 0.09 -0.10 0.19 -0.04 2.70 2.84 1weeA8 GLY 28 H 0.07 0.01 0.11 -0.55 8.43 8.08 1weeA8 GLY 28 HA2 0.01 0.08 0.28 -0.51 4.01 3.88 1weeA8 GLY 28 HA3 -0.00 0.13 0.44 -0.51 4.01 4.07 1weeA8 GLU 29 H -0.01 0.01 0.12 -0.55 8.60 8.18 1weeA8 GLU 29 HA 0.01 0.12 0.54 -0.75 4.29 4.21 1weeA8 GLU 29 HB2 -0.10 -0.06 0.11 -0.04 2.09 2.00 1weeA8 GLU 29 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 1weeA8 GLU 29 HG2 -0.08 -0.03 0.03 -0.04 2.34 2.21 1weeA8 GLU 29 HG3 -0.15 -0.00 0.04 -0.04 2.34 2.18 1weeA8 ARG 30 H 0.05 0.10 0.17 -0.55 8.46 8.23 1weeA8 ARG 30 HA 0.07 0.10 0.37 -0.75 4.34 4.13 1weeA8 ARG 30 HB2 0.04 0.07 0.14 -0.04 1.90 2.10 1weeA8 ARG 30 HB3 0.05 -0.04 0.03 -0.04 1.80 1.80 1weeA8 ARG 30 HG2 0.09 0.03 -0.05 -0.04 1.67 1.70 1weeA8 ARG 30 HG3 0.06 0.03 0.08 -0.04 1.67 1.80 1weeA8 ARG 30 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 1weeA8 ARG 30 HD3 0.04 0.01 -0.06 -0.04 3.22 3.16 1weeA8 MET 31 H 0.15 0.24 0.19 -0.55 8.47 8.50 1weeA8 MET 31 HA 0.14 0.18 0.84 -0.75 4.52 4.93 1weeA8 MET 31 HB2 0.21 -0.01 -0.11 -0.04 2.15 2.20 1weeA8 MET 31 HB3 0.26 -0.07 -0.33 -0.04 2.03 1.85 1weeA8 MET 31 HG2 0.02 -0.07 -0.40 -0.04 2.63 2.13 1weeA8 MET 31 HG3 0.12 0.16 -0.49 -0.04 2.56 2.32 1weeA8 MET 31 HE3 0.04 0.03 -0.08 -0.04 2.10 2.05 1weeA8 LEU 32 H 0.11 0.48 0.26 -0.55 8.37 8.67 1weeA8 LEU 32 HA -0.16 0.18 0.90 -0.75 4.35 4.51 1weeA8 LEU 32 HB2 -0.11 0.09 0.01 -0.04 1.64 1.59 1weeA8 LEU 32 HB3 -0.04 -0.01 -0.16 -0.04 1.64 1.39 1weeA8 LEU 32 HG -0.00 -0.03 -0.22 -0.04 1.64 1.35 1weeA8 LEU 32 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1weeA8 LEU 32 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 1weeA8 ALA 33 H -0.97 0.19 0.04 -0.55 8.40 7.11 1weeA8 ALA 33 HA -0.53 0.04 -0.21 -0.75 4.34 2.89 1weeA8 ALA 33 HB3 -1.06 0.04 -0.17 -0.04 1.41 0.19 1weeA8 CYS 34 H -0.03 0.09 0.08 -0.55 8.50 8.10 1weeA8 CYS 34 HA 0.09 0.25 0.55 -0.75 4.58 4.72 1weeA8 CYS 34 HB2 0.10 0.17 0.17 -0.04 2.97 3.37 1weeA8 CYS 34 HB3 0.05 -0.34 0.39 -0.04 2.97 3.02 1weeA8 ASP 35 H -0.03 0.30 0.33 -0.55 8.40 8.45 1weeA8 ASP 35 HA -0.07 0.08 0.22 -0.75 4.63 4.10 1weeA8 ASP 35 HB2 -0.04 0.06 0.20 -0.04 2.71 2.89 1weeA8 ASP 35 HB3 -0.06 -0.09 0.04 -0.04 2.70 2.56 1weeA8 GLY 36 H -0.11 -0.00 -0.55 -0.55 8.43 7.23 1weeA8 GLY 36 HA2 -0.05 0.08 0.33 -0.51 4.01 3.85 1weeA8 GLY 36 HA3 -0.08 -0.17 0.30 -0.51 4.01 3.56 1weeA8 CYS 37 H -0.04 -0.14 0.08 -0.55 8.50 7.86 1weeA8 CYS 37 HA 0.00 0.24 0.85 -0.75 4.58 4.92 1weeA8 CYS 37 HB2 0.03 0.07 -0.03 -0.04 2.97 3.00 1weeA8 CYS 37 HB3 0.01 0.01 0.03 -0.04 2.97 2.98 1weeA8 GLY 38 H -0.00 -0.19 0.21 -0.55 8.43 7.90 1weeA8 GLY 38 HA2 -0.10 -0.01 0.03 -0.51 4.01 3.42 1weeA8 GLY 38 HA3 0.03 0.28 0.88 -0.51 4.01 4.69 1weeA8 VAL 39 H 0.01 -0.06 0.27 -0.55 8.24 7.91 1weeA8 VAL 39 HA 0.12 0.33 1.01 -0.75 4.13 4.84 1weeA8 VAL 39 HB 0.08 -0.16 0.20 -0.04 2.12 2.19 1weeA8 VAL 39 HG13 -0.17 0.07 -0.08 -0.04 0.97 0.75 1weeA8 VAL 39 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 1weeA8 TRP 40 H 0.40 0.29 -0.03 -0.55 7.97 8.08 1weeA8 TRP 40 HA -0.01 0.07 -0.26 -0.75 4.62 3.67 1weeA8 TRP 40 HB2 -0.07 0.02 -0.07 -0.04 3.23 3.07 1weeA8 TRP 40 HB3 -0.08 -0.04 -0.28 -0.04 3.23 2.79 1weeA8 TRP 40 HD1 0.09 0.08 -0.24 -0.04 7.22 7.10 1weeA8 TRP 40 HE1 -0.20 0.02 -0.08 -0.04 10.20 9.91 1weeA8 TRP 40 HE3 -0.10 0.01 -0.51 -0.04 7.59 6.94 1weeA8 TRP 40 HZ2 -1.23 0.02 -0.04 -0.04 7.44 6.15 1weeA8 TRP 40 HZ3 -0.15 0.11 0.03 -0.04 7.13 7.08 1weeA8 TRP 40 HH2 -0.35 0.03 -0.01 -0.04 7.19 6.81 1weeA8 HIS 41 H 0.17 0.64 0.33 -0.55 8.41 9.01 1weeA8 HIS 41 HA 0.03 0.20 0.85 -0.75 4.63 4.95 1weeA8 HIS 41 HB2 0.11 0.07 0.09 -0.04 3.26 3.50 1weeA8 HIS 41 HB3 0.06 -0.06 -0.05 -0.04 3.20 3.11 1weeA8 HIS 41 HD2 0.30 0.07 0.07 -0.04 6.97 7.37 1weeA8 HIS 41 HE1 0.09 -0.00 -0.02 -0.04 7.75 7.77 1weeA8 HIS 42 H 0.11 0.10 0.11 -0.55 8.41 8.19 1weeA8 HIS 42 HA 0.06 0.31 0.52 -0.75 4.63 4.77 1weeA8 HIS 42 HB2 0.07 -0.07 0.25 -0.04 3.26 3.46 1weeA8 HIS 42 HB3 0.03 -0.14 0.11 -0.04 3.20 3.15 1weeA8 HIS 42 HD2 0.04 0.26 -0.11 -0.04 6.97 7.10 1weeA8 HIS 42 HE1 0.02 0.04 0.02 -0.04 7.75 7.79 1weeA8 THR 43 H 0.10 0.45 0.27 -0.55 8.28 8.55 1weeA8 THR 43 HA -0.08 0.01 0.20 -0.75 4.39 3.77 1weeA8 THR 43 HB -0.03 0.05 -0.21 -0.04 4.32 4.10 1weeA8 THR 43 HG23 0.00 0.02 -0.23 -0.04 1.22 0.98 1weeA8 ARG 44 H 0.04 0.01 -0.43 -0.55 8.46 7.53 1weeA8 ARG 44 HA -0.00 0.52 0.28 -0.75 4.34 4.38 1weeA8 ARG 44 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1weeA8 ARG 44 HB3 -0.02 -0.15 0.06 -0.04 1.80 1.65 1weeA8 ARG 44 HG2 -0.02 -0.04 -0.18 -0.04 1.67 1.39 1weeA8 ARG 44 HG3 -0.01 0.12 -0.10 -0.04 1.67 1.64 1weeA8 ARG 44 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.16 1weeA8 ARG 44 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1weeA8 CYS 45 H 0.06 -0.05 -0.08 -0.55 8.50 7.88 1weeA8 CYS 45 HA 0.03 0.05 0.34 -0.75 4.58 4.24 1weeA8 CYS 45 HB2 0.17 0.01 0.23 -0.04 2.97 3.35 1weeA8 CYS 45 HB3 0.10 -0.02 0.05 -0.04 2.97 3.05 1weeA8 ILE 46 H 0.04 0.36 -0.20 -0.55 8.25 7.90 1weeA8 ILE 46 HA 0.02 -0.04 0.35 -0.75 4.18 3.76 1weeA8 ILE 46 HB -0.11 -0.02 0.01 -0.04 1.89 1.73 1weeA8 ILE 46 HG12 -0.09 0.08 -0.17 -0.04 1.49 1.26 1weeA8 ILE 46 HG13 -0.11 -0.06 -0.02 -0.04 1.21 0.98 1weeA8 ILE 46 HG23 -0.06 -0.05 -0.09 -0.04 0.93 0.69 1weeA8 ILE 46 HD13 -0.51 -0.03 -0.08 -0.04 0.88 0.22 1weeA8 GLY 47 H -0.02 0.36 -0.55 -0.55 8.43 7.68 1weeA8 GLY 47 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1weeA8 GLY 47 HA3 -0.00 0.02 0.71 -0.51 4.01 4.24 1weeA8 ILE 48 H -0.06 0.03 -0.01 -0.55 8.25 7.66 1weeA8 ILE 48 HA -0.03 -0.07 0.29 -0.75 4.18 3.62 1weeA8 ILE 48 HB -0.05 -0.10 -0.26 -0.04 1.89 1.44 1weeA8 ILE 48 HG12 -0.14 -0.01 0.06 -0.04 1.49 1.35 1weeA8 ILE 48 HG13 -0.14 -0.06 -0.03 -0.04 1.21 0.94 1weeA8 ILE 48 HG23 -0.03 0.05 -0.27 -0.04 0.93 0.63 1weeA8 ILE 48 HD13 -0.07 0.00 0.02 -0.04 0.88 0.79 1weeA8 ASN 49 H -0.02 0.06 0.12 -0.55 8.53 8.15 1weeA8 ASN 49 HA -0.01 0.23 0.84 -0.75 4.76 5.07 1weeA8 ASN 49 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 1weeA8 ASN 49 HB3 -0.01 -0.26 0.14 -0.04 2.79 2.63 1weeA8 ASN 49 HD21 -0.01 0.18 0.08 -0.04 7.03 7.24 1weeA8 ASN 49 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 1weeA8 ASN 50 H -0.01 0.18 0.13 -0.55 8.53 8.30 1weeA8 ASN 50 HA -0.00 0.02 0.27 -0.75 4.76 4.29 1weeA8 ASN 50 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 1weeA8 ASN 50 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 1weeA8 ASN 50 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.92 1weeA8 ASN 50 HD22 -0.00 0.00 -0.07 -0.04 7.74 7.62 1weeA8 ALA 51 H -0.00 -0.10 -0.46 -0.55 8.40 7.29 1weeA8 ALA 51 HA -0.00 0.10 0.55 -0.75 4.34 4.23 1weeA8 ALA 51 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.36 1weeA8 ASP 52 H -0.01 -0.17 -0.05 -0.55 8.40 7.62 1weeA8 ASP 52 HA -0.01 -0.05 0.33 -0.75 4.63 4.15 1weeA8 ASP 52 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 1weeA8 ASP 52 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1weeA8 ALA 53 H -0.01 0.00 0.14 -0.55 8.40 7.98 1weeA8 ALA 53 HA -0.01 0.25 0.76 -0.75 4.34 4.59 1weeA8 ALA 53 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 1weeA8 LEU 54 H -0.01 0.12 0.10 -0.55 8.37 8.03 1weeA8 LEU 54 HA -0.04 0.13 0.55 -0.75 4.35 4.24 1weeA8 LEU 54 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1weeA8 LEU 54 HB3 -0.03 0.07 -0.07 -0.04 1.64 1.56 1weeA8 LEU 54 HG -0.01 -0.00 -0.02 -0.04 1.64 1.57 1weeA8 LEU 54 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1weeA8 LEU 54 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 1weeA8 PRO 55 HA -0.00 0.03 0.41 -0.51 4.44 4.36 1weeA8 PRO 55 HB2 0.05 0.10 -0.11 -0.04 2.28 2.28 1weeA8 PRO 55 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1weeA8 PRO 55 HG2 0.03 -0.03 -0.07 -0.04 2.03 1.92 1weeA8 PRO 55 HG3 -0.04 0.04 0.02 -0.04 2.03 2.00 1weeA8 PRO 55 HD2 -0.07 0.04 0.14 -0.04 3.68 3.74 1weeA8 PRO 55 HD3 -0.06 0.24 0.19 -0.04 3.65 3.98 1weeA8 SER 56 H 0.00 0.14 0.16 -0.55 8.46 8.22 1weeA8 SER 56 HA -0.01 0.06 0.32 -0.75 4.49 4.10 1weeA8 SER 56 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 1weeA8 SER 56 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.94 1weeA8 LYS 57 H 0.02 0.06 -0.43 -0.55 8.42 7.52 1weeA8 LYS 57 HA 0.01 0.14 0.81 -0.75 4.32 4.53 1weeA8 LYS 57 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 1weeA8 LYS 57 HB3 -0.02 -0.03 -0.07 -0.04 1.79 1.63 1weeA8 LYS 57 HG2 -0.02 0.17 -0.09 -0.04 1.46 1.48 1weeA8 LYS 57 HG3 -0.01 -0.09 -0.40 -0.04 1.46 0.92 1weeA8 LYS 57 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1weeA8 LYS 57 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1weeA8 LYS 57 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1weeA8 LYS 57 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1weeA8 PHE 58 H 0.07 0.16 0.14 -0.55 8.34 8.16 1weeA8 PHE 58 HA -0.04 0.19 0.91 -0.75 4.62 4.93 1weeA8 PHE 58 HB2 -0.03 0.09 -0.07 -0.04 3.15 3.10 1weeA8 PHE 58 HB3 -0.05 0.02 0.03 -0.04 3.06 3.02 1weeA8 PHE 58 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.15 1weeA8 PHE 58 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.32 1weeA8 PHE 58 HZ -0.26 -0.06 -0.06 -0.04 7.32 6.89 1weeA8 LEU 59 H -0.32 0.27 0.12 -0.55 8.37 7.90 1weeA8 LEU 59 HA -0.42 0.00 0.94 -0.75 4.35 4.12 1weeA8 LEU 59 HB2 -0.20 0.07 0.04 -0.04 1.64 1.51 1weeA8 LEU 59 HB3 -0.22 0.03 -0.08 -0.04 1.64 1.33 1weeA8 LEU 59 HG -0.11 0.12 -0.10 -0.04 1.64 1.51 1weeA8 LEU 59 HD13 -0.12 -0.02 0.00 -0.04 0.93 0.75 1weeA8 LEU 59 HD23 -0.11 -0.03 -0.44 -0.04 0.89 0.27 1weeA8 CYS 60 H -0.31 0.06 0.20 -0.55 8.50 7.90 1weeA8 CYS 60 HA -0.28 0.25 0.79 -0.75 4.58 4.59 1weeA8 CYS 60 HB2 -0.01 0.06 0.13 -0.04 2.97 3.11 1weeA8 CYS 60 HB3 -0.12 0.08 0.12 -0.04 2.97 3.00 1weeA8 PHE 61 H 0.34 0.23 0.17 -0.55 8.34 8.53 1weeA8 PHE 61 HA -0.05 0.12 0.33 -0.75 4.62 4.26 1weeA8 PHE 61 HB2 -0.02 -0.06 0.16 -0.04 3.15 3.19 1weeA8 PHE 61 HB3 -0.01 0.09 -0.03 -0.04 3.06 3.06 1weeA8 PHE 61 HD2 -0.02 -0.04 0.08 -0.04 7.28 7.26 1weeA8 PHE 61 HE2 0.01 0.04 0.03 -0.04 7.38 7.42 1weeA8 PHE 61 HZ 0.01 0.04 0.03 -0.04 7.32 7.35 1weeA8 ARG 62 H 0.13 0.04 -0.28 -0.55 8.46 7.80 1weeA8 ARG 62 HA 0.06 0.11 0.34 -0.75 4.34 4.10 1weeA8 ARG 62 HB2 0.06 -0.12 0.07 -0.04 1.90 1.86 1weeA8 ARG 62 HB3 0.04 0.07 -0.03 -0.04 1.80 1.84 1weeA8 ARG 62 HG2 0.06 0.05 0.03 -0.04 1.67 1.77 1weeA8 ARG 62 HG3 0.08 -0.04 0.03 -0.04 1.67 1.70 1weeA8 ARG 62 HD2 0.05 0.04 -0.01 -0.04 3.22 3.27 1weeA8 ARG 62 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.21 1weeA8 CYS 63 H -0.02 0.09 -0.13 -0.55 8.50 7.89 1weeA8 CYS 63 HA -0.03 0.06 0.47 -0.75 4.58 4.33 1weeA8 CYS 63 HB2 -0.10 -0.03 0.19 -0.04 2.97 2.98 1weeA8 CYS 63 HB3 -0.07 0.06 -0.01 -0.04 2.97 2.91 1weeA8 ILE 64 H -0.09 0.52 -0.15 -0.55 8.25 7.98 1weeA8 ILE 64 HA -0.11 -0.02 0.25 -0.75 4.18 3.55 1weeA8 ILE 64 HB -0.15 0.24 0.08 -0.04 1.89 2.01 1weeA8 ILE 64 HG12 -0.19 0.05 -0.53 -0.04 1.49 0.78 1weeA8 ILE 64 HG13 -0.43 -0.03 -0.12 -0.04 1.21 0.59 1weeA8 ILE 64 HG23 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1weeA8 ILE 64 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.53 1weeA8 GLU 65 H -0.03 0.22 -0.72 -0.55 8.60 7.52 1weeA8 GLU 65 HA -0.03 0.15 0.70 -0.75 4.29 4.35 1weeA8 GLU 65 HB2 0.00 0.08 0.09 -0.04 2.09 2.22 1weeA8 GLU 65 HB3 -0.00 -0.03 -0.04 -0.04 1.99 1.87 1weeA8 GLU 65 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1weeA8 GLU 65 HG3 -0.03 -0.03 -0.14 -0.04 2.34 2.10 1weeA8 LEU 66 H -0.02 0.25 0.16 -0.55 8.37 8.21 1weeA8 LEU 66 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 1weeA8 LEU 66 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 1weeA8 LEU 66 HB3 -0.02 -0.08 0.15 -0.04 1.64 1.65 1weeA8 LEU 66 HG -0.00 -0.05 -0.02 -0.04 1.64 1.52 1weeA8 LEU 66 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.71 1weeA8 LEU 66 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 1weeA8 SER 67 H -0.03 0.67 -0.20 -0.55 8.46 8.34 1weeA8 SER 67 HA -0.02 -0.05 0.44 -0.75 4.49 4.10 1weeA8 SER 67 HB2 -0.04 -0.08 -0.02 -0.04 3.95 3.77 1weeA8 SER 67 HB3 -0.05 0.11 0.01 -0.04 3.93 3.96 1weeA8 GLY 68 H -0.02 0.27 0.30 -0.55 8.43 8.44 1weeA8 GLY 68 HA2 -0.02 0.20 0.65 -0.51 4.01 4.34 1weeA8 GLY 68 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 1weeA8 PRO 69 HA -0.01 0.13 0.38 -0.51 4.44 4.43 1weeA8 PRO 69 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1weeA8 PRO 69 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1weeA8 PRO 69 HG2 -0.01 -0.07 0.02 -0.04 2.03 1.92 1weeA8 PRO 69 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1weeA8 PRO 69 HD2 -0.01 -0.03 0.30 -0.04 3.68 3.90 1weeA8 PRO 69 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1weeA8 SER 70 H -0.02 0.03 -0.91 -0.55 8.46 7.01 1weeA8 SER 70 HA -0.02 -0.03 0.12 -0.75 4.49 3.81 1weeA8 SER 70 HB2 -0.02 0.12 -0.38 -0.04 3.95 3.62 1weeA8 SER 70 HB3 -0.02 -0.05 0.19 -0.04 3.93 4.01 1weeA8 SER 71 H -0.01 0.01 -0.39 -0.55 8.46 7.52 1weeA8 SER 71 HA -0.01 0.21 0.45 -0.75 4.49 4.40 1weeA8 SER 71 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1weeA8 SER 71 HB3 -0.01 0.01 0.18 -0.04 3.93 4.07 1weeA8 GLY 72 H -0.02 0.42 -0.90 -0.55 8.43 7.39 1weeA8 GLY 72 HA2 -0.01 0.24 0.66 -0.51 4.01 4.40 1weeA8 GLY 72 HA3 -0.02 0.01 0.03 -0.51 4.01 3.52