============================================================================= 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 1.308 16.165 0.517 -99.200 -91.000 TRP6 15 1.020 2.272 18.312 0.675 -99.200 -91.000 TRP 40 1.040 2.267 11.035 1.227 -99.200 -91.000 TRP6 40 1.020 2.667 10.943 -1.096 -99.200 -91.000 HIS 41 0.900 3.818 4.021 5.894 -99.200 -91.000 HIS 42 0.900 11.233 6.970 4.367 -99.200 -91.000 PHE 58 1.000 2.161 -0.023 1.187 -99.200 -91.000 PHE 61 1.000 1.357 -1.080 9.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA15 GLY 1 HA2 0.01 -0.06 0.17 -0.51 4.01 3.62 1weeA15 GLY 1 HA3 0.01 -0.02 0.09 -0.51 4.01 3.58 1weeA15 SER 2 H 0.01 0.13 0.03 -0.55 8.46 8.08 1weeA15 SER 2 HA 0.01 0.15 0.89 -0.75 4.49 4.78 1weeA15 SER 2 HB2 0.01 -0.01 0.02 -0.04 3.95 3.92 1weeA15 SER 2 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 1weeA15 SER 3 H 0.01 0.20 0.08 -0.55 8.46 8.20 1weeA15 SER 3 HA 0.01 0.11 0.52 -0.75 4.49 4.38 1weeA15 SER 3 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1weeA15 SER 3 HB3 0.01 -0.06 0.07 -0.04 3.93 3.92 1weeA15 GLY 4 H 0.01 0.08 0.03 -0.55 8.43 8.01 1weeA15 GLY 4 HA2 0.01 0.20 0.59 -0.51 4.01 4.30 1weeA15 GLY 4 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 1weeA15 SER 5 H 0.01 0.14 0.11 -0.55 8.46 8.17 1weeA15 SER 5 HA 0.01 0.09 0.72 -0.75 4.49 4.55 1weeA15 SER 5 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1weeA15 SER 5 HB3 0.01 0.10 0.02 -0.04 3.93 4.02 1weeA15 SER 6 H 0.01 0.10 0.17 -0.55 8.46 8.19 1weeA15 SER 6 HA 0.01 0.12 0.50 -0.75 4.49 4.36 1weeA15 SER 6 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1weeA15 SER 6 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1weeA15 GLY 7 H 0.01 0.16 0.15 -0.55 8.43 8.20 1weeA15 GLY 7 HA2 0.00 -0.01 0.26 -0.51 4.01 3.76 1weeA15 GLY 7 HA3 0.00 0.21 0.88 -0.51 4.01 4.59 1weeA15 MET 8 H 0.00 0.10 0.10 -0.55 8.47 8.13 1weeA15 MET 8 HA 0.00 -0.02 0.41 -0.75 4.52 4.16 1weeA15 MET 8 HB2 -0.00 0.09 0.01 -0.04 2.15 2.21 1weeA15 MET 8 HB3 -0.00 -0.03 0.12 -0.04 2.03 2.08 1weeA15 MET 8 HG2 0.00 -0.04 0.10 -0.04 2.63 2.65 1weeA15 MET 8 HG3 0.00 0.03 -0.00 -0.04 2.56 2.55 1weeA15 MET 8 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1weeA15 GLU 9 H 0.00 0.04 0.20 -0.55 8.60 8.30 1weeA15 GLU 9 HA 0.01 0.11 0.49 -0.75 4.29 4.14 1weeA15 GLU 9 HB2 0.00 -0.04 0.03 -0.04 2.09 2.05 1weeA15 GLU 9 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1weeA15 GLU 9 HG2 0.01 0.02 0.02 -0.04 2.34 2.36 1weeA15 GLU 9 HG3 0.01 0.04 0.11 -0.04 2.34 2.45 1weeA15 ARG 10 H 0.01 0.18 0.14 -0.55 8.46 8.23 1weeA15 ARG 10 HA 0.00 0.15 0.93 -0.75 4.34 4.67 1weeA15 ARG 10 HB2 0.00 0.06 -0.01 -0.04 1.90 1.91 1weeA15 ARG 10 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1weeA15 ARG 10 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 1weeA15 ARG 10 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.61 1weeA15 ARG 10 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.08 1weeA15 ARG 10 HD3 0.01 0.01 -0.25 -0.04 3.22 2.94 1weeA15 GLY 11 H 0.00 0.22 0.13 -0.55 8.43 8.23 1weeA15 GLY 11 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 1weeA15 GLY 11 HA3 0.02 0.22 0.90 -0.51 4.01 4.64 1weeA15 VAL 12 H 0.04 0.15 0.15 -0.55 8.24 8.02 1weeA15 VAL 12 HA -0.02 0.03 0.53 -0.75 4.13 3.92 1weeA15 VAL 12 HB 0.12 -0.13 0.02 -0.04 2.12 2.10 1weeA15 VAL 12 HG13 0.21 0.00 0.07 -0.04 0.97 1.21 1weeA15 VAL 12 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 1weeA15 ASP 13 H -0.15 -0.02 0.15 -0.55 8.40 7.83 1weeA15 ASP 13 HA -0.02 0.27 0.81 -0.75 4.63 4.94 1weeA15 ASP 13 HB2 -0.11 -0.08 0.13 -0.04 2.71 2.60 1weeA15 ASP 13 HB3 -0.07 0.04 -0.05 -0.04 2.70 2.59 1weeA15 ASN 14 H -0.31 0.02 0.13 -0.55 8.53 7.82 1weeA15 ASN 14 HA -0.15 0.12 0.39 -0.75 4.76 4.37 1weeA15 ASN 14 HB2 -1.29 -0.10 0.14 -0.04 2.88 1.59 1weeA15 ASN 14 HB3 -0.48 0.07 0.05 -0.04 2.79 2.39 1weeA15 ASN 14 HD21 -0.62 0.01 0.05 -0.04 7.03 6.42 1weeA15 ASN 14 HD22 -0.29 0.03 0.05 -0.04 7.74 7.49 1weeA15 TRP 15 H -0.42 -0.02 -0.20 -0.55 7.97 6.79 1weeA15 TRP 15 HA 0.55 0.20 0.63 -0.75 4.62 5.24 1weeA15 TRP 15 HB2 -0.17 -0.05 0.14 -0.04 3.23 3.10 1weeA15 TRP 15 HB3 -0.70 0.01 -0.01 -0.04 3.23 2.48 1weeA15 TRP 15 HD1 0.43 0.09 -0.12 -0.04 7.22 7.58 1weeA15 TRP 15 HE1 0.07 0.05 -0.04 -0.04 10.20 10.24 1weeA15 TRP 15 HE3 -0.12 -0.03 0.04 -0.04 7.59 7.44 1weeA15 TRP 15 HZ2 -0.03 0.04 -0.00 -0.04 7.44 7.41 1weeA15 TRP 15 HZ3 -0.07 0.02 0.02 -0.04 7.13 7.06 1weeA15 TRP 15 HH2 -0.05 0.03 0.01 -0.04 7.19 7.14 1weeA15 LYS 16 H 0.34 0.45 0.02 -0.55 8.42 8.68 1weeA15 LYS 16 HA 0.15 0.10 0.37 -0.75 4.32 4.19 1weeA15 LYS 16 HB2 0.10 0.15 0.07 -0.04 1.87 2.14 1weeA15 LYS 16 HB3 0.14 0.06 0.22 -0.04 1.79 2.17 1weeA15 LYS 16 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.38 1weeA15 LYS 16 HG3 0.09 -0.08 -0.37 -0.04 1.46 1.06 1weeA15 LYS 16 HD2 0.06 0.06 -0.06 -0.04 1.69 1.71 1weeA15 LYS 16 HD3 0.05 0.03 -0.03 -0.04 1.68 1.68 1weeA15 LYS 16 HE2 0.05 -0.05 -0.15 -0.04 2.99 2.80 1weeA15 LYS 16 HE3 0.04 0.03 -0.07 -0.04 2.99 2.95 1weeA15 VAL 17 H 0.12 0.31 0.21 -0.55 8.24 8.34 1weeA15 VAL 17 HA 0.09 0.12 0.89 -0.75 4.13 4.48 1weeA15 VAL 17 HB -0.03 -0.05 -0.09 -0.04 2.12 1.91 1weeA15 VAL 17 HG13 0.06 -0.05 -0.21 -0.04 0.97 0.72 1weeA15 VAL 17 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1weeA15 ASP 18 H -0.15 0.21 -0.03 -0.55 8.40 7.89 1weeA15 ASP 18 HA -0.02 0.28 0.90 -0.75 4.63 5.03 1weeA15 ASP 18 HB2 0.05 0.03 -0.00 -0.04 2.71 2.75 1weeA15 ASP 18 HB3 0.03 0.08 -0.15 -0.04 2.70 2.62 1weeA15 CYS 19 H -0.07 0.25 0.09 -0.55 8.50 8.22 1weeA15 CYS 19 HA 0.08 0.23 0.92 -0.75 4.58 5.05 1weeA15 CYS 19 HB2 -0.25 0.08 0.07 -0.04 2.97 2.83 1weeA15 CYS 19 HB3 -0.03 -0.13 0.08 -0.04 2.97 2.85 1weeA15 LYS 20 H 0.15 0.13 0.17 -0.55 8.42 8.32 1weeA15 LYS 20 HA 0.07 0.20 0.45 -0.75 4.32 4.28 1weeA15 LYS 20 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 1weeA15 LYS 20 HB3 0.06 0.01 0.11 -0.04 1.79 1.93 1weeA15 LYS 20 HG2 0.06 0.06 0.03 -0.04 1.46 1.57 1weeA15 LYS 20 HG3 0.10 -0.26 0.13 -0.04 1.46 1.40 1weeA15 LYS 20 HD2 0.05 0.07 -0.62 -0.04 1.69 1.16 1weeA15 LYS 20 HD3 0.03 0.06 -0.11 -0.04 1.68 1.61 1weeA15 LYS 20 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 1weeA15 LYS 20 HE3 0.07 -0.10 -0.01 -0.04 2.99 2.91 1weeA15 CYS 21 H 0.10 -0.07 -0.09 -0.55 8.50 7.89 1weeA15 CYS 21 HA 0.06 0.12 0.35 -0.75 4.58 4.35 1weeA15 CYS 21 HB2 0.16 -0.14 0.02 -0.04 2.97 2.97 1weeA15 CYS 21 HB3 0.09 0.09 -0.01 -0.04 2.97 3.10 1weeA15 GLY 22 H 0.06 -0.14 -0.36 -0.55 8.43 7.44 1weeA15 GLY 22 HA2 0.03 0.12 0.15 -0.51 4.01 3.81 1weeA15 GLY 22 HA3 0.04 0.26 0.90 -0.51 4.01 4.69 1weeA15 THR 23 H 0.04 -0.12 0.04 -0.55 8.28 7.68 1weeA15 THR 23 HA 0.04 0.13 0.69 -0.75 4.39 4.50 1weeA15 THR 23 HB -0.03 -0.09 0.08 -0.04 4.32 4.24 1weeA15 THR 23 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 1weeA15 LYS 24 H 0.02 0.17 0.21 -0.55 8.42 8.26 1weeA15 LYS 24 HA 0.02 0.15 0.57 -0.75 4.32 4.31 1weeA15 LYS 24 HB2 0.02 0.04 0.07 -0.04 1.87 1.95 1weeA15 LYS 24 HB3 0.02 0.05 0.11 -0.04 1.79 1.92 1weeA15 LYS 24 HG2 0.02 -0.06 0.20 -0.04 1.46 1.57 1weeA15 LYS 24 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 1weeA15 LYS 24 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1weeA15 LYS 24 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1weeA15 LYS 24 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 1weeA15 LYS 24 HE3 0.02 0.04 0.06 -0.04 2.99 3.06 1weeA15 ASP 25 H 0.01 0.09 0.08 -0.55 8.40 8.03 1weeA15 ASP 25 HA 0.02 0.21 0.73 -0.75 4.63 4.84 1weeA15 ASP 25 HB2 0.02 0.07 -0.13 -0.04 2.71 2.63 1weeA15 ASP 25 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 1weeA15 ASP 26 H -0.03 0.15 0.11 -0.55 8.40 8.08 1weeA15 ASP 26 HA -0.05 -0.05 0.39 -0.75 4.63 4.16 1weeA15 ASP 26 HB2 -0.13 0.04 0.14 -0.04 2.71 2.71 1weeA15 ASP 26 HB3 -0.17 0.01 -0.02 -0.04 2.70 2.48 1weeA15 ASP 27 H 0.01 0.01 0.26 -0.55 8.40 8.14 1weeA15 ASP 27 HA -0.01 0.21 0.72 -0.75 4.63 4.79 1weeA15 ASP 27 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1weeA15 ASP 27 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 1weeA15 GLY 28 H -0.01 -0.15 0.13 -0.55 8.43 7.86 1weeA15 GLY 28 HA2 -0.05 0.07 0.20 -0.51 4.01 3.72 1weeA15 GLY 28 HA3 -0.04 0.18 0.61 -0.51 4.01 4.26 1weeA15 GLU 29 H -0.01 0.01 0.18 -0.55 8.60 8.23 1weeA15 GLU 29 HA -0.03 0.25 0.91 -0.75 4.29 4.66 1weeA15 GLU 29 HB2 0.03 -0.09 0.02 -0.04 2.09 2.02 1weeA15 GLU 29 HB3 -0.04 0.03 0.07 -0.04 1.99 2.00 1weeA15 GLU 29 HG2 -0.07 0.15 -0.03 -0.04 2.34 2.35 1weeA15 GLU 29 HG3 -0.07 -0.07 -0.29 -0.04 2.34 1.87 1weeA15 ARG 30 H 0.01 0.14 0.14 -0.55 8.46 8.20 1weeA15 ARG 30 HA 0.01 0.12 0.50 -0.75 4.34 4.21 1weeA15 ARG 30 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1weeA15 ARG 30 HB3 0.03 -0.07 0.09 -0.04 1.80 1.81 1weeA15 ARG 30 HG2 0.07 0.04 -0.07 -0.04 1.67 1.66 1weeA15 ARG 30 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 1weeA15 ARG 30 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 1weeA15 ARG 30 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1weeA15 MET 31 H 0.12 0.29 0.22 -0.55 8.47 8.55 1weeA15 MET 31 HA 0.16 0.08 0.68 -0.75 4.52 4.68 1weeA15 MET 31 HB2 0.28 0.04 -0.18 -0.04 2.15 2.24 1weeA15 MET 31 HB3 0.27 -0.09 -0.36 -0.04 2.03 1.81 1weeA15 MET 31 HG2 0.22 0.01 -0.44 -0.04 2.63 2.37 1weeA15 MET 31 HG3 0.10 0.18 -0.61 -0.04 2.56 2.18 1weeA15 MET 31 HE3 -0.04 0.03 -0.10 -0.04 2.10 1.95 1weeA15 LEU 32 H 0.14 0.37 0.21 -0.55 8.37 8.55 1weeA15 LEU 32 HA -0.00 0.19 0.85 -0.75 4.35 4.63 1weeA15 LEU 32 HB2 -0.06 0.11 -0.02 -0.04 1.64 1.63 1weeA15 LEU 32 HB3 0.00 -0.01 -0.18 -0.04 1.64 1.41 1weeA15 LEU 32 HG -0.13 -0.05 -0.22 -0.04 1.64 1.20 1weeA15 LEU 32 HD13 -0.13 0.02 -0.13 -0.04 0.93 0.65 1weeA15 LEU 32 HD23 -0.23 -0.03 0.02 -0.04 0.89 0.62 1weeA15 ALA 33 H -0.96 0.20 0.01 -0.55 8.40 7.10 1weeA15 ALA 33 HA -0.54 0.15 -0.09 -0.75 4.34 3.11 1weeA15 ALA 33 HB3 -1.19 0.03 -0.17 -0.04 1.41 0.03 1weeA15 CYS 34 H -0.01 0.35 0.28 -0.55 8.50 8.57 1weeA15 CYS 34 HA 0.21 0.11 0.43 -0.75 4.58 4.57 1weeA15 CYS 34 HB2 0.03 0.09 0.27 -0.04 2.97 3.32 1weeA15 CYS 34 HB3 -0.03 -0.40 0.35 -0.04 2.97 2.85 1weeA15 ASP 35 H 0.01 0.15 0.32 -0.55 8.40 8.32 1weeA15 ASP 35 HA -0.06 0.13 0.36 -0.75 4.63 4.32 1weeA15 ASP 35 HB2 -0.02 -0.19 0.25 -0.04 2.71 2.72 1weeA15 ASP 35 HB3 -0.06 -0.04 0.01 -0.04 2.70 2.57 1weeA15 GLY 36 H -0.11 -0.11 -0.47 -0.55 8.43 7.19 1weeA15 GLY 36 HA2 -0.07 0.17 0.51 -0.51 4.01 4.11 1weeA15 GLY 36 HA3 -0.10 -0.13 0.31 -0.51 4.01 3.58 1weeA15 CYS 37 H -0.11 -0.10 0.08 -0.55 8.50 7.82 1weeA15 CYS 37 HA -0.05 0.12 0.40 -0.75 4.58 4.29 1weeA15 CYS 37 HB2 -0.06 -0.22 0.16 -0.04 2.97 2.81 1weeA15 CYS 37 HB3 -0.05 0.10 0.04 -0.04 2.97 3.02 1weeA15 GLY 38 H -0.06 -0.25 0.07 -0.55 8.43 7.64 1weeA15 GLY 38 HA2 -0.15 0.10 0.01 -0.51 4.01 3.47 1weeA15 GLY 38 HA3 -0.07 0.29 0.91 -0.51 4.01 4.63 1weeA15 VAL 39 H -0.03 -0.11 0.27 -0.55 8.24 7.82 1weeA15 VAL 39 HA 0.06 0.43 1.04 -0.75 4.13 4.91 1weeA15 VAL 39 HB 0.25 -0.16 0.17 -0.04 2.12 2.34 1weeA15 VAL 39 HG13 -0.01 0.09 -0.12 -0.04 0.97 0.89 1weeA15 VAL 39 HG23 0.06 0.01 -0.14 -0.04 0.95 0.84 1weeA15 TRP 40 H 0.28 0.60 0.11 -0.55 7.97 8.41 1weeA15 TRP 40 HA 0.04 0.12 0.03 -0.75 4.62 4.06 1weeA15 TRP 40 HB2 -0.03 0.02 -0.08 -0.04 3.23 3.11 1weeA15 TRP 40 HB3 -0.04 -0.06 -0.23 -0.04 3.23 2.86 1weeA15 TRP 40 HD1 0.14 0.07 -0.39 -0.04 7.22 7.01 1weeA15 TRP 40 HE1 0.40 0.07 -0.05 -0.04 10.20 10.59 1weeA15 TRP 40 HE3 -0.02 -0.12 -0.73 -0.04 7.59 6.68 1weeA15 TRP 40 HZ2 0.19 0.04 -0.06 -0.04 7.44 7.57 1weeA15 TRP 40 HZ3 -0.04 0.18 0.02 -0.04 7.13 7.25 1weeA15 TRP 40 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1weeA15 HIS 41 H 0.16 0.56 0.32 -0.55 8.41 8.91 1weeA15 HIS 41 HA -0.03 0.13 0.89 -0.75 4.63 4.87 1weeA15 HIS 41 HB2 -0.07 0.08 0.10 -0.04 3.26 3.34 1weeA15 HIS 41 HB3 -0.01 -0.01 -0.04 -0.04 3.20 3.09 1weeA15 HIS 41 HD2 0.11 -0.14 0.07 -0.04 6.97 6.96 1weeA15 HIS 41 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 1weeA15 HIS 42 H -0.12 0.12 0.12 -0.55 8.41 7.99 1weeA15 HIS 42 HA 0.04 0.28 0.49 -0.75 4.63 4.69 1weeA15 HIS 42 HB2 0.05 -0.04 0.24 -0.04 3.26 3.47 1weeA15 HIS 42 HB3 0.02 -0.05 0.11 -0.04 3.20 3.24 1weeA15 HIS 42 HD2 0.04 -0.04 0.06 -0.04 6.97 6.99 1weeA15 HIS 42 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1weeA15 THR 43 H 0.10 0.42 0.30 -0.55 8.28 8.54 1weeA15 THR 43 HA -0.07 0.08 0.31 -0.75 4.39 3.96 1weeA15 THR 43 HB -0.01 0.07 -0.04 -0.04 4.32 4.30 1weeA15 THR 43 HG23 0.02 0.01 -0.18 -0.04 1.22 1.04 1weeA15 ARG 44 H 0.05 0.04 -0.39 -0.55 8.46 7.61 1weeA15 ARG 44 HA 0.00 0.15 0.48 -0.75 4.34 4.22 1weeA15 ARG 44 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.89 1weeA15 ARG 44 HB3 -0.01 0.07 0.08 -0.04 1.80 1.89 1weeA15 ARG 44 HG2 -0.01 -0.10 0.03 -0.04 1.67 1.55 1weeA15 ARG 44 HG3 0.01 0.03 -0.07 -0.04 1.67 1.60 1weeA15 ARG 44 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.02 1weeA15 ARG 44 HD3 -0.05 0.05 -0.03 -0.04 3.22 3.15 1weeA15 CYS 45 H 0.10 0.05 -0.15 -0.55 8.50 7.94 1weeA15 CYS 45 HA 0.05 0.09 0.38 -0.75 4.58 4.34 1weeA15 CYS 45 HB2 0.17 0.06 0.20 -0.04 2.97 3.35 1weeA15 CYS 45 HB3 0.12 0.01 -0.00 -0.04 2.97 3.06 1weeA15 ILE 46 H 0.01 0.40 -0.22 -0.55 8.25 7.89 1weeA15 ILE 46 HA 0.04 0.01 0.38 -0.75 4.18 3.86 1weeA15 ILE 46 HB -0.16 0.00 -0.05 -0.04 1.89 1.64 1weeA15 ILE 46 HG12 -0.13 -0.05 -0.01 -0.04 1.49 1.27 1weeA15 ILE 46 HG13 -0.09 0.12 -0.11 -0.04 1.21 1.09 1weeA15 ILE 46 HG23 -0.37 -0.03 -0.08 -0.04 0.93 0.41 1weeA15 ILE 46 HD13 -0.38 -0.02 -0.09 -0.04 0.88 0.35 1weeA15 GLY 47 H -0.01 0.14 -0.40 -0.55 8.43 7.62 1weeA15 GLY 47 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1weeA15 GLY 47 HA3 0.02 0.16 0.88 -0.51 4.01 4.56 1weeA15 ILE 48 H -0.00 0.17 0.21 -0.55 8.25 8.07 1weeA15 ILE 48 HA -0.00 0.18 0.89 -0.75 4.18 4.49 1weeA15 ILE 48 HB -0.01 -0.22 -0.28 -0.04 1.89 1.34 1weeA15 ILE 48 HG12 -0.04 -0.02 -0.32 -0.04 1.49 1.07 1weeA15 ILE 48 HG13 -0.05 -0.15 -0.07 -0.04 1.21 0.89 1weeA15 ILE 48 HG23 -0.00 0.00 -0.36 -0.04 0.93 0.53 1weeA15 ILE 48 HD13 -0.01 0.12 -0.07 -0.04 0.88 0.88 1weeA15 ASN 49 H 0.00 0.17 0.00 -0.55 8.53 8.16 1weeA15 ASN 49 HA -0.00 0.14 0.66 -0.75 4.76 4.80 1weeA15 ASN 49 HB2 0.00 0.08 0.04 -0.04 2.88 2.96 1weeA15 ASN 49 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 1weeA15 ASN 49 HD21 -0.00 0.07 0.08 -0.04 7.03 7.14 1weeA15 ASN 49 HD22 -0.00 0.05 0.06 -0.04 7.74 7.81 1weeA15 ASN 50 H -0.00 0.12 0.14 -0.55 8.53 8.25 1weeA15 ASN 50 HA -0.00 0.09 0.31 -0.75 4.76 4.40 1weeA15 ASN 50 HB2 -0.00 0.05 0.07 -0.04 2.88 2.95 1weeA15 ASN 50 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 1weeA15 ASN 50 HD21 -0.00 -0.03 0.09 -0.04 7.03 7.05 1weeA15 ASN 50 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 1weeA15 ALA 51 H -0.00 -0.08 -0.39 -0.55 8.40 7.38 1weeA15 ALA 51 HA 0.00 0.06 0.39 -0.75 4.34 4.04 1weeA15 ALA 51 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1weeA15 ASP 52 H 0.00 -0.01 -0.20 -0.55 8.40 7.65 1weeA15 ASP 52 HA 0.00 0.04 0.53 -0.75 4.63 4.45 1weeA15 ASP 52 HB2 0.00 -0.20 0.15 -0.04 2.71 2.63 1weeA15 ASP 52 HB3 0.00 0.12 0.11 -0.04 2.70 2.90 1weeA15 ALA 53 H 0.01 0.07 0.12 -0.55 8.40 8.05 1weeA15 ALA 53 HA 0.00 0.25 0.82 -0.75 4.34 4.66 1weeA15 ALA 53 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 1weeA15 LEU 54 H 0.01 0.12 0.07 -0.55 8.37 8.02 1weeA15 LEU 54 HA 0.00 0.12 0.50 -0.75 4.35 4.22 1weeA15 LEU 54 HB2 0.01 -0.03 0.09 -0.04 1.64 1.68 1weeA15 LEU 54 HB3 0.01 0.09 -0.07 -0.04 1.64 1.63 1weeA15 LEU 54 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 1weeA15 LEU 54 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1weeA15 LEU 54 HD23 0.01 0.00 -0.11 -0.04 0.89 0.76 1weeA15 PRO 55 HA 0.02 0.03 0.41 -0.51 4.44 4.39 1weeA15 PRO 55 HB2 0.06 0.09 -0.10 -0.04 2.28 2.29 1weeA15 PRO 55 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1weeA15 PRO 55 HG2 0.04 -0.05 -0.08 -0.04 2.03 1.89 1weeA15 PRO 55 HG3 0.02 0.05 -0.01 -0.04 2.03 2.06 1weeA15 PRO 55 HD2 -0.01 0.00 0.15 -0.04 3.68 3.78 1weeA15 PRO 55 HD3 -0.00 0.31 0.22 -0.04 3.65 4.14 1weeA15 SER 56 H 0.02 0.13 0.16 -0.55 8.46 8.23 1weeA15 SER 56 HA 0.01 0.09 0.36 -0.75 4.49 4.20 1weeA15 SER 56 HB2 0.01 0.00 0.16 -0.04 3.95 4.09 1weeA15 SER 56 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1weeA15 LYS 57 H 0.03 0.10 -0.20 -0.55 8.42 7.80 1weeA15 LYS 57 HA 0.03 0.17 0.75 -0.75 4.32 4.51 1weeA15 LYS 57 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.77 1weeA15 LYS 57 HB3 -0.01 -0.04 -0.09 -0.04 1.79 1.61 1weeA15 LYS 57 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1weeA15 LYS 57 HG3 0.00 0.03 -0.47 -0.04 1.46 0.97 1weeA15 LYS 57 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 1weeA15 LYS 57 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1weeA15 LYS 57 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.81 1weeA15 LYS 57 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1weeA15 PHE 58 H 0.08 0.16 0.12 -0.55 8.34 8.14 1weeA15 PHE 58 HA -0.03 0.22 0.88 -0.75 4.62 4.93 1weeA15 PHE 58 HB2 -0.02 0.14 -0.11 -0.04 3.15 3.11 1weeA15 PHE 58 HB3 -0.05 -0.01 -0.01 -0.04 3.06 2.95 1weeA15 PHE 58 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.14 1weeA15 PHE 58 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.27 1weeA15 PHE 58 HZ -0.17 -0.05 -0.03 -0.04 7.32 7.04 1weeA15 LEU 59 H -0.34 0.29 0.04 -0.55 8.37 7.81 1weeA15 LEU 59 HA -0.46 0.03 0.93 -0.75 4.35 4.10 1weeA15 LEU 59 HB2 -0.20 0.06 0.14 -0.04 1.64 1.59 1weeA15 LEU 59 HB3 -0.23 0.01 0.02 -0.04 1.64 1.39 1weeA15 LEU 59 HG -0.11 0.09 -0.06 -0.04 1.64 1.52 1weeA15 LEU 59 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.71 1weeA15 LEU 59 HD23 -0.12 -0.00 -0.32 -0.04 0.89 0.40 1weeA15 CYS 60 H -0.78 0.09 0.13 -0.55 8.50 7.40 1weeA15 CYS 60 HA -0.59 0.12 0.39 -0.75 4.58 3.75 1weeA15 CYS 60 HB2 -0.53 0.08 0.14 -0.04 2.97 2.62 1weeA15 CYS 60 HB3 -0.35 0.03 0.20 -0.04 2.97 2.81 1weeA15 PHE 61 H 0.04 0.17 0.19 -0.55 8.34 8.18 1weeA15 PHE 61 HA -0.07 0.12 0.35 -0.75 4.62 4.27 1weeA15 PHE 61 HB2 -0.03 0.09 0.02 -0.04 3.15 3.19 1weeA15 PHE 61 HB3 -0.02 0.06 0.16 -0.04 3.06 3.21 1weeA15 PHE 61 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.26 1weeA15 PHE 61 HE2 -0.02 0.04 0.01 -0.04 7.38 7.38 1weeA15 PHE 61 HZ 0.06 0.07 -0.00 -0.04 7.32 7.41 1weeA15 ARG 62 H -1.48 -0.01 -0.37 -0.55 8.46 6.05 1weeA15 ARG 62 HA -0.03 0.11 0.34 -0.75 4.34 4.00 1weeA15 ARG 62 HB2 -0.70 -0.03 0.08 -0.04 1.90 1.21 1weeA15 ARG 62 HB3 -0.31 -0.07 0.04 -0.04 1.80 1.43 1weeA15 ARG 62 HG2 -0.05 0.05 0.01 -0.04 1.67 1.62 1weeA15 ARG 62 HG3 -0.01 0.03 0.02 -0.04 1.67 1.66 1weeA15 ARG 62 HD2 -0.07 0.01 -0.01 -0.04 3.22 3.11 1weeA15 ARG 62 HD3 -0.11 -0.06 -0.04 -0.04 3.22 2.97 1weeA15 CYS 63 H -0.31 0.07 -0.11 -0.55 8.50 7.60 1weeA15 CYS 63 HA -0.13 0.01 0.35 -0.75 4.58 4.07 1weeA15 CYS 63 HB2 -0.26 0.19 0.02 -0.04 2.97 2.88 1weeA15 CYS 63 HB3 -0.16 0.07 -0.03 -0.04 2.97 2.82 1weeA15 ILE 64 H -0.13 0.21 -0.20 -0.55 8.25 7.58 1weeA15 ILE 64 HA -0.06 -0.04 0.30 -0.75 4.18 3.63 1weeA15 ILE 64 HB -0.02 0.17 0.03 -0.04 1.89 2.03 1weeA15 ILE 64 HG12 -0.04 -0.02 0.02 -0.04 1.49 1.41 1weeA15 ILE 64 HG13 -0.08 -0.10 0.03 -0.04 1.21 1.01 1weeA15 ILE 64 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1weeA15 ILE 64 HD13 -0.09 0.10 -0.16 -0.04 0.88 0.70 1weeA15 GLU 65 H -0.04 0.32 -0.67 -0.55 8.60 7.68 1weeA15 GLU 65 HA -0.01 0.05 0.67 -0.75 4.29 4.26 1weeA15 GLU 65 HB2 0.01 0.11 0.22 -0.04 2.09 2.40 1weeA15 GLU 65 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 1weeA15 GLU 65 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1weeA15 GLU 65 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 1weeA15 LEU 66 H -0.05 0.50 0.28 -0.55 8.37 8.55 1weeA15 LEU 66 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 1weeA15 LEU 66 HB2 -0.05 -0.12 0.02 -0.04 1.64 1.45 1weeA15 LEU 66 HB3 -0.07 -0.07 0.15 -0.04 1.64 1.61 1weeA15 LEU 66 HG -0.04 0.06 -0.40 -0.04 1.64 1.22 1weeA15 LEU 66 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1weeA15 LEU 66 HD23 -0.06 -0.05 -0.07 -0.04 0.89 0.67 1weeA15 SER 67 H -0.05 0.47 -0.26 -0.55 8.46 8.08 1weeA15 SER 67 HA -0.03 -0.09 0.27 -0.75 4.49 3.88 1weeA15 SER 67 HB2 -0.05 -0.12 -0.05 -0.04 3.95 3.69 1weeA15 SER 67 HB3 -0.03 0.17 -0.06 -0.04 3.93 3.97 1weeA15 GLY 68 H -0.02 0.01 0.10 -0.55 8.43 7.97 1weeA15 GLY 68 HA2 -0.01 -0.12 0.34 -0.51 4.01 3.71 1weeA15 GLY 68 HA3 -0.01 0.25 0.93 -0.51 4.01 4.66 1weeA15 PRO 69 HA -0.01 -0.06 0.47 -0.51 4.44 4.33 1weeA15 PRO 69 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1weeA15 PRO 69 HB3 -0.01 -0.07 0.12 -0.04 2.02 2.02 1weeA15 PRO 69 HG2 -0.01 0.12 0.04 -0.04 2.03 2.15 1weeA15 PRO 69 HG3 -0.01 -0.05 0.09 -0.04 2.03 2.02 1weeA15 PRO 69 HD2 -0.01 0.61 0.14 -0.04 3.68 4.38 1weeA15 PRO 69 HD3 -0.01 -0.02 0.22 -0.04 3.65 3.81 1weeA15 SER 70 H -0.01 0.00 0.14 -0.55 8.46 8.05 1weeA15 SER 70 HA -0.01 0.07 0.36 -0.75 4.49 4.15 1weeA15 SER 70 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1weeA15 SER 70 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.88 1weeA15 SER 71 H -0.01 0.07 0.13 -0.55 8.46 8.10 1weeA15 SER 71 HA -0.01 0.14 0.57 -0.75 4.49 4.44 1weeA15 SER 71 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1weeA15 SER 71 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 1weeA15 GLY 72 H -0.00 0.19 0.07 -0.55 8.43 8.15 1weeA15 GLY 72 HA2 -0.00 0.18 0.44 -0.51 4.01 4.12 1weeA15 GLY 72 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72