============================================================================= 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 0.962 16.245 0.705 -99.200 -91.000 TRP6 15 1.020 1.228 18.559 1.084 -99.200 -91.000 TRP 40 1.040 2.574 10.926 1.167 -99.200 -91.000 TRP6 40 1.020 3.189 11.173 -1.097 -99.200 -91.000 HIS 41 0.900 3.515 3.496 5.763 -99.200 -91.000 HIS 42 0.900 10.414 5.948 5.191 -99.200 -91.000 PHE 58 1.000 1.265 0.216 0.589 -99.200 -91.000 PHE 61 1.000 2.967 -3.897 7.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA5 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.64 1weeA5 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 1weeA5 SER 2 H 0.00 0.16 0.14 -0.55 8.46 8.22 1weeA5 SER 2 HA 0.00 0.16 0.83 -0.75 4.49 4.72 1weeA5 SER 2 HB2 0.00 -0.04 0.01 -0.04 3.95 3.89 1weeA5 SER 2 HB3 0.00 0.04 0.11 -0.04 3.93 4.03 1weeA5 SER 3 H 0.00 0.11 0.15 -0.55 8.46 8.18 1weeA5 SER 3 HA 0.00 0.17 0.79 -0.75 4.49 4.69 1weeA5 SER 3 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1weeA5 SER 3 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1weeA5 GLY 4 H 0.00 0.13 0.14 -0.55 8.43 8.16 1weeA5 GLY 4 HA2 0.00 0.20 0.73 -0.51 4.01 4.44 1weeA5 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 1weeA5 SER 5 H 0.00 0.23 0.13 -0.55 8.46 8.28 1weeA5 SER 5 HA 0.00 0.12 0.78 -0.75 4.49 4.64 1weeA5 SER 5 HB2 0.00 0.05 -0.18 -0.04 3.95 3.77 1weeA5 SER 5 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1weeA5 SER 6 H 0.00 0.25 0.18 -0.55 8.46 8.34 1weeA5 SER 6 HA 0.00 0.19 0.85 -0.75 4.49 4.77 1weeA5 SER 6 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 1weeA5 SER 6 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1weeA5 GLY 7 H 0.00 0.13 0.12 -0.55 8.43 8.13 1weeA5 GLY 7 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1weeA5 GLY 7 HA3 0.00 0.25 0.89 -0.51 4.01 4.64 1weeA5 MET 8 H 0.00 0.16 0.16 -0.55 8.47 8.24 1weeA5 MET 8 HA 0.01 0.21 0.94 -0.75 4.52 4.92 1weeA5 MET 8 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1weeA5 MET 8 HB3 0.01 0.09 -0.03 -0.04 2.03 2.06 1weeA5 MET 8 HG2 0.01 0.09 -0.06 -0.04 2.63 2.63 1weeA5 MET 8 HG3 0.01 -0.08 -0.15 -0.04 2.56 2.30 1weeA5 MET 8 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1weeA5 GLU 9 H 0.01 0.15 0.10 -0.55 8.60 8.32 1weeA5 GLU 9 HA 0.00 0.06 0.62 -0.75 4.29 4.22 1weeA5 GLU 9 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 1weeA5 GLU 9 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1weeA5 GLU 9 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1weeA5 GLU 9 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 1weeA5 ARG 10 H -0.00 0.11 0.20 -0.55 8.46 8.22 1weeA5 ARG 10 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1weeA5 ARG 10 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1weeA5 ARG 10 HB3 -0.01 0.03 0.13 -0.04 1.80 1.91 1weeA5 ARG 10 HG2 -0.01 0.01 0.12 -0.04 1.67 1.75 1weeA5 ARG 10 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1weeA5 ARG 10 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1weeA5 ARG 10 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1weeA5 GLY 11 H -0.00 0.16 0.22 -0.55 8.43 8.26 1weeA5 GLY 11 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 1weeA5 GLY 11 HA3 0.01 0.24 0.70 -0.51 4.01 4.45 1weeA5 VAL 12 H 0.03 0.18 0.17 -0.55 8.24 8.06 1weeA5 VAL 12 HA 0.12 0.01 0.60 -0.75 4.13 4.10 1weeA5 VAL 12 HB 0.18 0.04 -0.09 -0.04 2.12 2.21 1weeA5 VAL 12 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1weeA5 VAL 12 HG23 0.05 0.02 0.02 -0.04 0.95 1.00 1weeA5 ASP 13 H 0.42 -0.00 0.18 -0.55 8.40 8.46 1weeA5 ASP 13 HA 0.07 0.25 0.76 -0.75 4.63 4.95 1weeA5 ASP 13 HB2 0.23 0.04 0.10 -0.04 2.71 3.04 1weeA5 ASP 13 HB3 0.08 -0.08 0.10 -0.04 2.70 2.75 1weeA5 ASN 14 H 0.06 -0.11 0.12 -0.55 8.53 8.04 1weeA5 ASN 14 HA -0.10 0.29 0.86 -0.75 4.76 5.06 1weeA5 ASN 14 HB2 -0.96 -0.10 0.12 -0.04 2.88 1.89 1weeA5 ASN 14 HB3 -0.37 0.05 -0.01 -0.04 2.79 2.43 1weeA5 ASN 14 HD21 -0.18 0.00 0.00 -0.04 7.03 6.81 1weeA5 ASN 14 HD22 -0.14 0.02 -0.03 -0.04 7.74 7.55 1weeA5 TRP 15 H -0.44 0.00 0.13 -0.55 7.97 7.12 1weeA5 TRP 15 HA 0.25 0.10 0.35 -0.75 4.62 4.57 1weeA5 TRP 15 HB2 -0.18 -0.07 0.15 -0.04 3.23 3.09 1weeA5 TRP 15 HB3 -0.23 0.04 -0.01 -0.04 3.23 2.99 1weeA5 TRP 15 HD1 0.54 0.04 -0.00 -0.04 7.22 7.75 1weeA5 TRP 15 HE1 0.14 0.06 0.01 -0.04 10.20 10.37 1weeA5 TRP 15 HE3 -0.06 -0.20 0.18 -0.04 7.59 7.47 1weeA5 TRP 15 HZ2 0.02 0.06 0.02 -0.04 7.44 7.50 1weeA5 TRP 15 HZ3 -0.03 0.02 0.12 -0.04 7.13 7.20 1weeA5 TRP 15 HH2 -0.01 0.06 0.04 -0.04 7.19 7.24 1weeA5 LYS 16 H 0.27 0.23 0.27 -0.55 8.42 8.64 1weeA5 LYS 16 HA 0.14 0.06 0.49 -0.75 4.32 4.26 1weeA5 LYS 16 HB2 0.18 0.12 0.26 -0.04 1.87 2.38 1weeA5 LYS 16 HB3 0.13 -0.03 0.13 -0.04 1.79 1.98 1weeA5 LYS 16 HG2 0.07 -0.03 0.05 -0.04 1.46 1.51 1weeA5 LYS 16 HG3 0.08 0.21 0.12 -0.04 1.46 1.82 1weeA5 LYS 16 HD2 0.07 -0.00 -0.04 -0.04 1.69 1.69 1weeA5 LYS 16 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 1weeA5 LYS 16 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1weeA5 LYS 16 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1weeA5 VAL 17 H 0.12 0.43 0.30 -0.55 8.24 8.54 1weeA5 VAL 17 HA 0.19 -0.02 0.45 -0.75 4.13 4.00 1weeA5 VAL 17 HB -0.03 0.06 -0.01 -0.04 2.12 2.09 1weeA5 VAL 17 HG13 -0.20 0.03 -0.11 -0.04 0.97 0.64 1weeA5 VAL 17 HG23 0.00 -0.02 -0.27 -0.04 0.95 0.62 1weeA5 ASP 18 H 0.06 -0.02 -0.27 -0.55 8.40 7.62 1weeA5 ASP 18 HA -0.01 0.08 0.12 -0.75 4.63 4.07 1weeA5 ASP 18 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 1weeA5 ASP 18 HB3 0.01 0.04 -0.09 -0.04 2.70 2.62 1weeA5 CYS 19 H -0.10 0.14 0.41 -0.55 8.50 8.39 1weeA5 CYS 19 HA -0.66 0.19 0.70 -0.75 4.58 4.06 1weeA5 CYS 19 HB2 -0.55 0.35 0.33 -0.04 2.97 3.06 1weeA5 CYS 19 HB3 -0.20 -0.17 0.27 -0.04 2.97 2.83 1weeA5 LYS 20 H -0.14 0.13 0.16 -0.55 8.42 8.02 1weeA5 LYS 20 HA 0.03 0.12 0.30 -0.75 4.32 4.02 1weeA5 LYS 20 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 1weeA5 LYS 20 HB3 0.20 -0.07 0.16 -0.04 1.79 2.05 1weeA5 LYS 20 HG2 0.11 -0.13 0.03 -0.04 1.46 1.43 1weeA5 LYS 20 HG3 -0.00 0.13 -0.37 -0.04 1.46 1.17 1weeA5 LYS 20 HD2 -0.34 0.01 -0.01 -0.04 1.69 1.32 1weeA5 LYS 20 HD3 -0.19 -0.03 0.00 -0.04 1.68 1.42 1weeA5 LYS 20 HE2 -0.17 0.06 -0.02 -0.04 2.99 2.82 1weeA5 LYS 20 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1weeA5 CYS 21 H 0.03 -0.09 -0.42 -0.55 8.50 7.46 1weeA5 CYS 21 HA 0.02 0.12 0.39 -0.75 4.58 4.36 1weeA5 CYS 21 HB2 0.16 -0.14 0.06 -0.04 2.97 3.02 1weeA5 CYS 21 HB3 0.05 0.08 0.00 -0.04 2.97 3.07 1weeA5 GLY 22 H 0.03 -0.09 -0.07 -0.55 8.43 7.76 1weeA5 GLY 22 HA2 0.01 0.08 0.19 -0.51 4.01 3.78 1weeA5 GLY 22 HA3 0.02 0.24 0.90 -0.51 4.01 4.66 1weeA5 THR 23 H 0.05 -0.06 0.18 -0.55 8.28 7.90 1weeA5 THR 23 HA 0.04 0.22 0.90 -0.75 4.39 4.80 1weeA5 THR 23 HB 0.20 -0.02 0.29 -0.04 4.32 4.75 1weeA5 THR 23 HG23 0.11 0.06 0.01 -0.04 1.22 1.36 1weeA5 LYS 24 H 0.02 0.32 0.04 -0.55 8.42 8.24 1weeA5 LYS 24 HA 0.01 0.08 0.58 -0.75 4.32 4.24 1weeA5 LYS 24 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 1weeA5 LYS 24 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 1weeA5 LYS 24 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.30 1weeA5 LYS 24 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1weeA5 LYS 24 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1weeA5 LYS 24 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1weeA5 LYS 24 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1weeA5 LYS 24 HE3 0.01 0.05 0.02 -0.04 2.99 3.02 1weeA5 ASP 25 H 0.02 0.20 -0.67 -0.55 8.40 7.39 1weeA5 ASP 25 HA -0.02 0.13 0.60 -0.75 4.63 4.59 1weeA5 ASP 25 HB2 -0.00 0.10 -0.27 -0.04 2.71 2.50 1weeA5 ASP 25 HB3 -0.00 -0.02 -0.16 -0.04 2.70 2.48 1weeA5 ASP 26 H -0.06 0.22 0.05 -0.55 8.40 8.06 1weeA5 ASP 26 HA -0.05 0.19 0.95 -0.75 4.63 4.96 1weeA5 ASP 26 HB2 -0.16 -0.03 0.06 -0.04 2.71 2.54 1weeA5 ASP 26 HB3 -0.22 0.06 -0.00 -0.04 2.70 2.50 1weeA5 ASP 27 H 0.01 0.25 0.04 -0.55 8.40 8.15 1weeA5 ASP 27 HA -0.03 0.18 0.48 -0.75 4.63 4.51 1weeA5 ASP 27 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 1weeA5 ASP 27 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.65 1weeA5 GLY 28 H -0.05 -0.04 -0.76 -0.55 8.43 7.03 1weeA5 GLY 28 HA2 -0.06 0.02 0.18 -0.51 4.01 3.64 1weeA5 GLY 28 HA3 -0.04 0.17 0.50 -0.51 4.01 4.13 1weeA5 GLU 29 H 0.01 -0.06 -0.17 -0.55 8.60 7.83 1weeA5 GLU 29 HA 0.01 0.20 0.82 -0.75 4.29 4.57 1weeA5 GLU 29 HB2 0.09 -0.08 0.01 -0.04 2.09 2.07 1weeA5 GLU 29 HB3 0.05 0.03 -0.02 -0.04 1.99 2.02 1weeA5 GLU 29 HG2 -0.01 0.05 -0.37 -0.04 2.34 1.98 1weeA5 GLU 29 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 1weeA5 ARG 30 H 0.03 0.14 0.12 -0.55 8.46 8.20 1weeA5 ARG 30 HA 0.06 0.03 0.34 -0.75 4.34 4.02 1weeA5 ARG 30 HB2 0.03 0.04 0.13 -0.04 1.90 2.07 1weeA5 ARG 30 HB3 0.04 -0.07 0.07 -0.04 1.80 1.81 1weeA5 ARG 30 HG2 0.04 -0.03 -0.19 -0.04 1.67 1.45 1weeA5 ARG 30 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 1weeA5 ARG 30 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1weeA5 ARG 30 HD3 0.02 0.07 -0.10 -0.04 3.22 3.17 1weeA5 MET 31 H 0.15 0.20 0.24 -0.55 8.47 8.52 1weeA5 MET 31 HA 0.11 0.12 0.85 -0.75 4.52 4.85 1weeA5 MET 31 HB2 0.28 -0.01 -0.06 -0.04 2.15 2.32 1weeA5 MET 31 HB3 0.41 -0.15 -0.03 -0.04 2.03 2.21 1weeA5 MET 31 HG2 0.09 -0.04 -0.29 -0.04 2.63 2.34 1weeA5 MET 31 HG3 0.13 0.29 -0.35 -0.04 2.56 2.59 1weeA5 MET 31 HE3 -0.01 0.02 0.01 -0.04 2.10 2.08 1weeA5 LEU 32 H 0.11 0.22 0.26 -0.55 8.37 8.41 1weeA5 LEU 32 HA -0.27 0.10 0.63 -0.75 4.35 4.06 1weeA5 LEU 32 HB2 -0.19 0.09 0.05 -0.04 1.64 1.56 1weeA5 LEU 32 HB3 -0.11 0.05 -0.30 -0.04 1.64 1.24 1weeA5 LEU 32 HG -0.36 -0.01 -0.29 -0.04 1.64 0.93 1weeA5 LEU 32 HD13 -0.36 0.01 -0.10 -0.04 0.93 0.44 1weeA5 LEU 32 HD23 -0.35 -0.02 -0.02 -0.04 0.89 0.46 1weeA5 ALA 33 H -1.03 0.18 0.04 -0.55 8.40 7.04 1weeA5 ALA 33 HA -0.49 0.17 -0.03 -0.75 4.34 3.23 1weeA5 ALA 33 HB3 -1.01 0.02 -0.19 -0.04 1.41 0.18 1weeA5 CYS 34 H -0.03 0.12 0.18 -0.55 8.50 8.23 1weeA5 CYS 34 HA 0.22 0.14 0.49 -0.75 4.58 4.67 1weeA5 CYS 34 HB2 0.13 0.10 0.19 -0.04 2.97 3.35 1weeA5 CYS 34 HB3 0.05 -0.38 0.34 -0.04 2.97 2.94 1weeA5 ASP 35 H 0.04 0.25 0.30 -0.55 8.40 8.44 1weeA5 ASP 35 HA -0.04 0.09 0.29 -0.75 4.63 4.22 1weeA5 ASP 35 HB2 -0.01 -0.07 0.25 -0.04 2.71 2.83 1weeA5 ASP 35 HB3 -0.04 -0.02 0.08 -0.04 2.70 2.67 1weeA5 GLY 36 H -0.05 -0.11 -0.44 -0.55 8.43 7.27 1weeA5 GLY 36 HA2 -0.03 0.20 0.50 -0.51 4.01 4.16 1weeA5 GLY 36 HA3 -0.05 -0.13 0.32 -0.51 4.01 3.64 1weeA5 CYS 37 H -0.02 -0.11 0.07 -0.55 8.50 7.88 1weeA5 CYS 37 HA 0.00 0.14 0.42 -0.75 4.58 4.39 1weeA5 CYS 37 HB2 0.04 -0.24 0.18 -0.04 2.97 2.91 1weeA5 CYS 37 HB3 0.03 0.09 0.04 -0.04 2.97 3.09 1weeA5 GLY 38 H 0.03 -0.24 0.12 -0.55 8.43 7.79 1weeA5 GLY 38 HA2 -0.04 0.11 0.14 -0.51 4.01 3.72 1weeA5 GLY 38 HA3 0.02 0.27 0.90 -0.51 4.01 4.69 1weeA5 VAL 39 H 0.07 -0.11 0.27 -0.55 8.24 7.93 1weeA5 VAL 39 HA 0.25 0.35 1.03 -0.75 4.13 5.00 1weeA5 VAL 39 HB 0.30 -0.19 0.10 -0.04 2.12 2.29 1weeA5 VAL 39 HG13 0.15 0.01 -0.15 -0.04 0.97 0.94 1weeA5 VAL 39 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.89 1weeA5 TRP 40 H 0.57 0.44 0.00 -0.55 7.97 8.43 1weeA5 TRP 40 HA 0.08 0.20 0.17 -0.75 4.62 4.31 1weeA5 TRP 40 HB2 0.00 0.03 0.01 -0.04 3.23 3.23 1weeA5 TRP 40 HB3 -0.01 -0.04 -0.14 -0.04 3.23 2.99 1weeA5 TRP 40 HD1 0.15 0.08 -0.34 -0.04 7.22 7.07 1weeA5 TRP 40 HE1 0.41 0.01 -0.10 -0.04 10.20 10.48 1weeA5 TRP 40 HE3 -0.00 -0.06 -0.37 -0.04 7.59 7.12 1weeA5 TRP 40 HZ2 0.27 0.03 -0.05 -0.04 7.44 7.66 1weeA5 TRP 40 HZ3 -0.01 0.10 -0.10 -0.04 7.13 7.08 1weeA5 TRP 40 HH2 0.02 0.05 -0.04 -0.04 7.19 7.18 1weeA5 HIS 41 H 0.15 0.45 0.33 -0.55 8.41 8.79 1weeA5 HIS 41 HA -0.14 0.19 0.98 -0.75 4.63 4.89 1weeA5 HIS 41 HB2 -0.08 0.09 0.06 -0.04 3.26 3.29 1weeA5 HIS 41 HB3 -0.00 -0.02 -0.03 -0.04 3.20 3.11 1weeA5 HIS 41 HD2 0.10 0.23 -0.53 -0.04 6.97 6.72 1weeA5 HIS 41 HE1 0.11 -0.00 0.11 -0.04 7.75 7.91 1weeA5 HIS 42 H -0.25 0.10 0.15 -0.55 8.41 7.87 1weeA5 HIS 42 HA 0.06 0.31 0.59 -0.75 4.63 4.83 1weeA5 HIS 42 HB2 0.05 -0.10 0.27 -0.04 3.26 3.44 1weeA5 HIS 42 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 1weeA5 HIS 42 HD2 0.02 -0.05 0.12 -0.04 6.97 7.02 1weeA5 HIS 42 HE1 -0.01 0.05 0.07 -0.04 7.75 7.82 1weeA5 THR 43 H 0.07 0.43 0.30 -0.55 8.28 8.53 1weeA5 THR 43 HA -0.05 -0.03 0.23 -0.75 4.39 3.78 1weeA5 THR 43 HB -0.01 0.15 -0.05 -0.04 4.32 4.38 1weeA5 THR 43 HG23 -0.04 -0.02 -0.13 -0.04 1.22 1.00 1weeA5 ARG 44 H 0.09 -0.07 -0.75 -0.55 8.46 7.17 1weeA5 ARG 44 HA 0.04 0.26 0.12 -0.75 4.34 4.00 1weeA5 ARG 44 HB2 0.03 0.01 -0.01 -0.04 1.90 1.88 1weeA5 ARG 44 HB3 0.05 -0.12 0.04 -0.04 1.80 1.73 1weeA5 ARG 44 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 1weeA5 ARG 44 HG3 0.03 0.06 -0.23 -0.04 1.67 1.48 1weeA5 ARG 44 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1weeA5 ARG 44 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1weeA5 CYS 45 H 0.12 0.00 0.01 -0.55 8.50 8.08 1weeA5 CYS 45 HA 0.07 0.07 0.31 -0.75 4.58 4.27 1weeA5 CYS 45 HB2 0.12 0.02 0.10 -0.04 2.97 3.17 1weeA5 CYS 45 HB3 0.15 -0.07 0.18 -0.04 2.97 3.18 1weeA5 ILE 46 H 0.12 0.43 -0.61 -0.55 8.25 7.64 1weeA5 ILE 46 HA 0.22 0.04 0.51 -0.75 4.18 4.20 1weeA5 ILE 46 HB 0.15 -0.02 -0.01 -0.04 1.89 1.96 1weeA5 ILE 46 HG12 0.02 0.02 -0.21 -0.04 1.49 1.28 1weeA5 ILE 46 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 1weeA5 ILE 46 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.88 1weeA5 ILE 46 HD13 -0.26 -0.02 -0.09 -0.04 0.88 0.47 1weeA5 GLY 47 H 0.06 0.29 -0.36 -0.55 8.43 7.88 1weeA5 GLY 47 HA2 0.05 0.01 0.30 -0.51 4.01 3.85 1weeA5 GLY 47 HA3 0.05 0.07 0.67 -0.51 4.01 4.29 1weeA5 ILE 48 H 0.02 0.03 0.03 -0.55 8.25 7.77 1weeA5 ILE 48 HA 0.01 -0.05 0.36 -0.75 4.18 3.75 1weeA5 ILE 48 HB -0.03 -0.07 0.17 -0.04 1.89 1.93 1weeA5 ILE 48 HG12 0.00 0.01 0.03 -0.04 1.49 1.48 1weeA5 ILE 48 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.14 1weeA5 ILE 48 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1weeA5 ILE 48 HD13 -0.03 0.05 0.04 -0.04 0.88 0.89 1weeA5 ASN 49 H 0.01 0.10 0.20 -0.55 8.53 8.30 1weeA5 ASN 49 HA 0.02 0.06 0.44 -0.75 4.76 4.52 1weeA5 ASN 49 HB2 0.01 0.05 0.05 -0.04 2.88 2.95 1weeA5 ASN 49 HB3 0.01 -0.21 0.15 -0.04 2.79 2.71 1weeA5 ASN 49 HD21 0.01 -0.12 0.04 -0.04 7.03 6.93 1weeA5 ASN 49 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 1weeA5 ASN 50 H 0.01 0.11 0.10 -0.55 8.53 8.20 1weeA5 ASN 50 HA 0.01 0.09 0.37 -0.75 4.76 4.47 1weeA5 ASN 50 HB2 0.01 -0.03 0.12 -0.04 2.88 2.93 1weeA5 ASN 50 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 1weeA5 ASN 50 HD21 0.01 -0.02 0.10 -0.04 7.03 7.08 1weeA5 ASN 50 HD22 0.00 0.01 0.04 -0.04 7.74 7.76 1weeA5 ALA 51 H 0.01 0.01 -0.22 -0.55 8.40 7.66 1weeA5 ALA 51 HA 0.01 0.12 0.53 -0.75 4.34 4.24 1weeA5 ALA 51 HB3 0.01 -0.01 0.14 -0.04 1.41 1.50 1weeA5 ASP 52 H 0.01 0.67 0.06 -0.55 8.40 8.59 1weeA5 ASP 52 HA 0.01 0.00 0.38 -0.75 4.63 4.26 1weeA5 ASP 52 HB2 0.01 0.10 -0.19 -0.04 2.71 2.59 1weeA5 ASP 52 HB3 0.01 0.14 -0.26 -0.04 2.70 2.55 1weeA5 ALA 53 H 0.00 0.11 0.12 -0.55 8.40 8.09 1weeA5 ALA 53 HA 0.00 0.22 0.91 -0.75 4.34 4.71 1weeA5 ALA 53 HB3 0.00 0.00 0.00 -0.04 1.41 1.37 1weeA5 LEU 54 H 0.00 0.12 0.12 -0.55 8.37 8.06 1weeA5 LEU 54 HA -0.02 0.16 0.68 -0.75 4.35 4.42 1weeA5 LEU 54 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.68 1weeA5 LEU 54 HB3 -0.02 0.11 -0.04 -0.04 1.64 1.64 1weeA5 LEU 54 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 1weeA5 LEU 54 HD13 0.01 -0.00 0.02 -0.04 0.93 0.93 1weeA5 LEU 54 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.74 1weeA5 PRO 55 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1weeA5 PRO 55 HB2 0.04 0.06 -0.10 -0.04 2.28 2.24 1weeA5 PRO 55 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1weeA5 PRO 55 HG2 0.05 -0.03 -0.11 -0.04 2.03 1.90 1weeA5 PRO 55 HG3 0.05 0.04 0.02 -0.04 2.03 2.10 1weeA5 PRO 55 HD2 -0.04 0.04 0.17 -0.04 3.68 3.82 1weeA5 PRO 55 HD3 -0.01 0.27 0.22 -0.04 3.65 4.08 1weeA5 SER 56 H 0.01 0.12 0.15 -0.55 8.46 8.19 1weeA5 SER 56 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1weeA5 SER 56 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1weeA5 SER 56 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1weeA5 LYS 57 H 0.01 0.09 -0.16 -0.55 8.42 7.81 1weeA5 LYS 57 HA 0.01 0.17 0.82 -0.75 4.32 4.58 1weeA5 LYS 57 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.80 1weeA5 LYS 57 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.68 1weeA5 LYS 57 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.41 1weeA5 LYS 57 HG3 -0.01 -0.05 -0.70 -0.04 1.46 0.66 1weeA5 LYS 57 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 1weeA5 LYS 57 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 1weeA5 LYS 57 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1weeA5 LYS 57 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1weeA5 PHE 58 H 0.09 0.18 0.15 -0.55 8.34 8.21 1weeA5 PHE 58 HA -0.07 0.22 0.93 -0.75 4.62 4.95 1weeA5 PHE 58 HB2 -0.06 0.10 -0.09 -0.04 3.15 3.06 1weeA5 PHE 58 HB3 -0.08 0.03 -0.00 -0.04 3.06 2.97 1weeA5 PHE 58 HD2 -0.09 -0.00 -0.13 -0.04 7.28 7.02 1weeA5 PHE 58 HE2 -0.16 -0.00 -0.09 -0.04 7.38 7.09 1weeA5 PHE 58 HZ -0.16 -0.09 -0.08 -0.04 7.32 6.95 1weeA5 LEU 59 H -0.72 0.28 0.11 -0.55 8.37 7.48 1weeA5 LEU 59 HA -0.47 0.05 1.00 -0.75 4.35 4.17 1weeA5 LEU 59 HB2 -0.34 0.06 0.11 -0.04 1.64 1.43 1weeA5 LEU 59 HB3 -0.31 -0.01 -0.03 -0.04 1.64 1.26 1weeA5 LEU 59 HG -0.16 0.08 -0.10 -0.04 1.64 1.43 1weeA5 LEU 59 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.69 1weeA5 LEU 59 HD23 -0.15 0.02 -0.46 -0.04 0.89 0.26 1weeA5 CYS 60 H -0.43 0.07 0.16 -0.55 8.50 7.75 1weeA5 CYS 60 HA -0.34 0.18 0.50 -0.75 4.58 4.17 1weeA5 CYS 60 HB2 -0.13 0.06 0.14 -0.04 2.97 3.00 1weeA5 CYS 60 HB3 -0.07 0.02 0.17 -0.04 2.97 3.05 1weeA5 PHE 61 H 0.25 0.18 0.18 -0.55 8.34 8.40 1weeA5 PHE 61 HA -0.06 0.14 0.35 -0.75 4.62 4.29 1weeA5 PHE 61 HB2 0.01 -0.11 0.19 -0.04 3.15 3.20 1weeA5 PHE 61 HB3 0.00 0.11 0.01 -0.04 3.06 3.14 1weeA5 PHE 61 HD2 0.02 -0.06 0.09 -0.04 7.28 7.29 1weeA5 PHE 61 HE2 0.06 0.03 0.04 -0.04 7.38 7.47 1weeA5 PHE 61 HZ 0.05 0.10 0.05 -0.04 7.32 7.48 1weeA5 ARG 62 H 0.17 0.09 -0.09 -0.55 8.46 8.07 1weeA5 ARG 62 HA 0.06 0.10 0.32 -0.75 4.34 4.07 1weeA5 ARG 62 HB2 0.04 -0.11 0.01 -0.04 1.90 1.81 1weeA5 ARG 62 HB3 0.03 0.09 0.01 -0.04 1.80 1.89 1weeA5 ARG 62 HG2 0.10 -0.09 0.08 -0.04 1.67 1.72 1weeA5 ARG 62 HG3 0.08 0.04 0.02 -0.04 1.67 1.77 1weeA5 ARG 62 HD2 0.05 0.05 0.01 -0.04 3.22 3.28 1weeA5 ARG 62 HD3 0.04 0.04 0.03 -0.04 3.22 3.29 1weeA5 CYS 63 H -0.04 0.09 -0.55 -0.55 8.50 7.46 1weeA5 CYS 63 HA -0.04 0.07 0.55 -0.75 4.58 4.40 1weeA5 CYS 63 HB2 -0.16 0.07 0.17 -0.04 2.97 3.01 1weeA5 CYS 63 HB3 -0.11 0.04 -0.02 -0.04 2.97 2.84 1weeA5 ILE 64 H -0.16 0.51 -0.01 -0.55 8.25 8.04 1weeA5 ILE 64 HA -0.13 -0.03 0.28 -0.75 4.18 3.55 1weeA5 ILE 64 HB -0.16 0.04 0.05 -0.04 1.89 1.78 1weeA5 ILE 64 HG12 -0.24 -0.03 0.01 -0.04 1.49 1.19 1weeA5 ILE 64 HG13 -0.30 -0.05 -0.25 -0.04 1.21 0.57 1weeA5 ILE 64 HG23 -0.13 0.00 -0.08 -0.04 0.93 0.68 1weeA5 ILE 64 HD13 -0.45 -0.05 -0.07 -0.04 0.88 0.27 1weeA5 GLU 65 H -0.03 0.35 -0.76 -0.55 8.60 7.62 1weeA5 GLU 65 HA -0.02 0.09 0.62 -0.75 4.29 4.23 1weeA5 GLU 65 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1weeA5 GLU 65 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.90 1weeA5 GLU 65 HG2 0.03 -0.05 -0.12 -0.04 2.34 2.16 1weeA5 GLU 65 HG3 0.05 -0.05 -0.07 -0.04 2.34 2.23 1weeA5 LEU 66 H -0.02 0.32 0.15 -0.55 8.37 8.28 1weeA5 LEU 66 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 1weeA5 LEU 66 HB2 -0.01 0.02 0.19 -0.04 1.64 1.81 1weeA5 LEU 66 HB3 -0.02 -0.08 0.34 -0.04 1.64 1.84 1weeA5 LEU 66 HG -0.02 -0.03 -0.33 -0.04 1.64 1.23 1weeA5 LEU 66 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1weeA5 LEU 66 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1weeA5 SER 67 H -0.04 0.61 -0.25 -0.55 8.46 8.24 1weeA5 SER 67 HA -0.04 -0.05 0.16 -0.75 4.49 3.81 1weeA5 SER 67 HB2 -0.03 0.14 -0.22 -0.04 3.95 3.80 1weeA5 SER 67 HB3 -0.02 0.12 0.12 -0.04 3.93 4.10 1weeA5 GLY 68 H -0.03 0.03 -0.33 -0.55 8.43 7.55 1weeA5 GLY 68 HA2 -0.02 0.27 0.87 -0.51 4.01 4.62 1weeA5 GLY 68 HA3 -0.02 0.01 0.23 -0.51 4.01 3.72 1weeA5 PRO 69 HA -0.03 0.06 0.35 -0.51 4.44 4.31 1weeA5 PRO 69 HB2 -0.02 0.04 0.00 -0.04 2.28 2.26 1weeA5 PRO 69 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.97 1weeA5 PRO 69 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.96 1weeA5 PRO 69 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 1weeA5 PRO 69 HD2 -0.02 0.18 0.19 -0.04 3.68 3.99 1weeA5 PRO 69 HD3 -0.03 0.16 -0.35 -0.04 3.65 3.39 1weeA5 SER 70 H -0.02 0.06 -0.69 -0.55 8.46 7.26 1weeA5 SER 70 HA -0.01 0.23 0.79 -0.75 4.49 4.74 1weeA5 SER 70 HB2 -0.01 0.00 -0.10 -0.04 3.95 3.80 1weeA5 SER 70 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 1weeA5 SER 71 H -0.02 0.30 -0.32 -0.55 8.46 7.87 1weeA5 SER 71 HA -0.01 0.17 0.92 -0.75 4.49 4.81 1weeA5 SER 71 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 1weeA5 SER 71 HB3 -0.02 0.07 0.15 -0.04 3.93 4.09 1weeA5 GLY 72 H -0.01 0.32 -0.03 -0.55 8.43 8.17 1weeA5 GLY 72 HA2 -0.01 0.09 0.17 -0.51 4.01 3.75 1weeA5 GLY 72 HA3 -0.01 0.16 0.23 -0.51 4.01 3.88