============================================================================= 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 1.240 16.048 0.135 -99.200 -91.000 TRP6 15 1.020 -0.776 15.109 -0.651 -99.200 -91.000 TRP 40 1.040 2.595 11.003 1.239 -99.200 -91.000 TRP6 40 1.020 3.195 11.104 -1.041 -99.200 -91.000 HIS 41 0.900 3.916 3.099 5.354 -99.200 -91.000 HIS 42 0.900 11.067 6.834 3.952 -99.200 -91.000 PHE 58 1.000 1.936 0.361 0.863 -99.200 -91.000 PHE 61 1.000 0.606 -0.893 10.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA7 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.65 1weeA7 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1weeA7 SER 2 H 0.00 0.21 0.16 -0.55 8.46 8.29 1weeA7 SER 2 HA 0.00 0.13 0.56 -0.75 4.49 4.43 1weeA7 SER 2 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1weeA7 SER 2 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 1weeA7 SER 3 H 0.00 0.22 0.08 -0.55 8.46 8.22 1weeA7 SER 3 HA 0.00 0.07 0.61 -0.75 4.49 4.42 1weeA7 SER 3 HB2 0.00 0.06 -0.30 -0.04 3.95 3.67 1weeA7 SER 3 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1weeA7 GLY 4 H 0.00 0.24 0.08 -0.55 8.43 8.21 1weeA7 GLY 4 HA2 0.00 0.11 0.70 -0.51 4.01 4.31 1weeA7 GLY 4 HA3 0.00 0.03 0.28 -0.51 4.01 3.82 1weeA7 SER 5 H 0.00 0.25 0.14 -0.55 8.46 8.31 1weeA7 SER 5 HA 0.01 0.14 0.84 -0.75 4.49 4.73 1weeA7 SER 5 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 1weeA7 SER 5 HB3 0.01 0.04 -0.11 -0.04 3.93 3.83 1weeA7 SER 6 H 0.01 0.20 0.16 -0.55 8.46 8.29 1weeA7 SER 6 HA 0.00 0.20 0.93 -0.75 4.49 4.86 1weeA7 SER 6 HB2 0.01 0.05 -0.00 -0.04 3.95 3.96 1weeA7 SER 6 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 1weeA7 GLY 7 H 0.01 0.04 0.13 -0.55 8.43 8.06 1weeA7 GLY 7 HA2 0.01 0.20 0.63 -0.51 4.01 4.34 1weeA7 GLY 7 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 1weeA7 MET 8 H 0.00 0.07 0.16 -0.55 8.47 8.16 1weeA7 MET 8 HA 0.00 0.03 0.31 -0.75 4.52 4.11 1weeA7 MET 8 HB2 0.01 0.09 -0.26 -0.04 2.15 1.94 1weeA7 MET 8 HB3 0.00 0.03 0.23 -0.04 2.03 2.25 1weeA7 MET 8 HG2 0.00 0.04 0.06 -0.04 2.63 2.69 1weeA7 MET 8 HG3 0.00 -0.11 0.06 -0.04 2.56 2.47 1weeA7 MET 8 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 1weeA7 GLU 9 H 0.01 0.01 -0.42 -0.55 8.60 7.65 1weeA7 GLU 9 HA 0.01 0.18 0.91 -0.75 4.29 4.63 1weeA7 GLU 9 HB2 0.01 -0.01 -0.07 -0.04 2.09 1.99 1weeA7 GLU 9 HB3 0.01 0.11 -0.04 -0.04 1.99 2.03 1weeA7 GLU 9 HG2 0.01 -0.13 -0.16 -0.04 2.34 2.03 1weeA7 GLU 9 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 1weeA7 ARG 10 H 0.00 0.24 0.03 -0.55 8.46 8.18 1weeA7 ARG 10 HA 0.00 0.14 0.77 -0.75 4.34 4.49 1weeA7 ARG 10 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1weeA7 ARG 10 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1weeA7 ARG 10 HG2 0.00 -0.04 -0.21 -0.04 1.67 1.38 1weeA7 ARG 10 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 1weeA7 ARG 10 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1weeA7 ARG 10 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1weeA7 GLY 11 H 0.00 0.27 0.09 -0.55 8.43 8.25 1weeA7 GLY 11 HA2 0.00 0.26 1.00 -0.51 4.01 4.76 1weeA7 GLY 11 HA3 0.01 0.06 0.24 -0.51 4.01 3.82 1weeA7 VAL 12 H 0.00 0.19 0.18 -0.55 8.24 8.06 1weeA7 VAL 12 HA -0.01 -0.00 0.42 -0.75 4.13 3.78 1weeA7 VAL 12 HB 0.03 0.28 0.17 -0.04 2.12 2.57 1weeA7 VAL 12 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 1weeA7 VAL 12 HG23 -0.01 0.00 0.11 -0.04 0.95 1.01 1weeA7 ASP 13 H -0.03 0.13 0.21 -0.55 8.40 8.15 1weeA7 ASP 13 HA -0.01 0.12 0.34 -0.75 4.63 4.32 1weeA7 ASP 13 HB2 -0.03 0.06 0.14 -0.04 2.71 2.83 1weeA7 ASP 13 HB3 -0.07 -0.10 0.15 -0.04 2.70 2.64 1weeA7 ASN 14 H -0.15 0.03 -0.03 -0.55 8.53 7.83 1weeA7 ASN 14 HA -0.35 0.09 0.35 -0.75 4.76 4.09 1weeA7 ASN 14 HB2 -0.54 -0.09 0.06 -0.04 2.88 2.27 1weeA7 ASN 14 HB3 -1.02 0.06 -0.00 -0.04 2.79 1.78 1weeA7 ASN 14 HD21 -0.36 0.03 0.01 -0.04 7.03 6.67 1weeA7 ASN 14 HD22 -0.18 0.01 0.02 -0.04 7.74 7.56 1weeA7 TRP 15 H -0.09 -0.03 -0.42 -0.55 7.97 6.88 1weeA7 TRP 15 HA 0.30 0.25 0.89 -0.75 4.62 5.30 1weeA7 TRP 15 HB2 -0.26 -0.07 0.10 -0.04 3.23 2.96 1weeA7 TRP 15 HB3 -0.45 -0.01 -0.04 -0.04 3.23 2.69 1weeA7 TRP 15 HD1 -0.15 -0.03 -0.03 -0.04 7.22 6.96 1weeA7 TRP 15 HE1 0.02 0.01 -0.04 -0.04 10.20 10.14 1weeA7 TRP 15 HE3 0.57 0.07 0.05 -0.04 7.59 8.25 1weeA7 TRP 15 HZ2 0.12 -0.01 -0.03 -0.04 7.44 7.47 1weeA7 TRP 15 HZ3 0.16 0.04 0.00 -0.04 7.13 7.29 1weeA7 TRP 15 HH2 0.12 0.01 -0.02 -0.04 7.19 7.26 1weeA7 LYS 16 H 0.34 0.30 -0.02 -0.55 8.42 8.49 1weeA7 LYS 16 HA 0.12 0.16 0.37 -0.75 4.32 4.22 1weeA7 LYS 16 HB2 0.20 0.05 0.22 -0.04 1.87 2.31 1weeA7 LYS 16 HB3 0.12 -0.08 0.01 -0.04 1.79 1.80 1weeA7 LYS 16 HG2 0.07 0.02 0.02 -0.04 1.46 1.54 1weeA7 LYS 16 HG3 0.11 0.16 0.08 -0.04 1.46 1.76 1weeA7 LYS 16 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 1weeA7 LYS 16 HD3 0.08 -0.06 -0.03 -0.04 1.68 1.62 1weeA7 LYS 16 HE2 0.04 0.02 -0.04 -0.04 2.99 2.98 1weeA7 LYS 16 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 1weeA7 VAL 17 H 0.08 0.21 0.27 -0.55 8.24 8.25 1weeA7 VAL 17 HA 0.12 0.08 0.77 -0.75 4.13 4.35 1weeA7 VAL 17 HB -0.02 0.03 0.17 -0.04 2.12 2.26 1weeA7 VAL 17 HG13 -0.08 -0.03 -0.30 -0.04 0.97 0.52 1weeA7 VAL 17 HG23 -0.16 0.00 -0.05 -0.04 0.95 0.70 1weeA7 ASP 18 H 0.02 0.30 0.10 -0.55 8.40 8.27 1weeA7 ASP 18 HA -0.01 0.28 0.99 -0.75 4.63 5.14 1weeA7 ASP 18 HB2 0.00 -0.06 -0.02 -0.04 2.71 2.60 1weeA7 ASP 18 HB3 0.02 0.04 0.03 -0.04 2.70 2.76 1weeA7 CYS 19 H -0.00 0.34 0.24 -0.55 8.50 8.52 1weeA7 CYS 19 HA -0.07 0.18 0.78 -0.75 4.58 4.71 1weeA7 CYS 19 HB2 -0.11 0.14 -0.18 -0.04 2.97 2.78 1weeA7 CYS 19 HB3 0.09 -0.19 0.05 -0.04 2.97 2.87 1weeA7 LYS 20 H 0.14 0.10 0.20 -0.55 8.42 8.30 1weeA7 LYS 20 HA 0.05 0.23 0.70 -0.75 4.32 4.55 1weeA7 LYS 20 HB2 0.00 0.09 0.07 -0.04 1.87 1.98 1weeA7 LYS 20 HB3 0.06 -0.03 0.08 -0.04 1.79 1.87 1weeA7 LYS 20 HG2 0.06 0.05 0.02 -0.04 1.46 1.56 1weeA7 LYS 20 HG3 0.10 -0.25 0.15 -0.04 1.46 1.42 1weeA7 LYS 20 HD2 0.04 0.07 -0.62 -0.04 1.69 1.14 1weeA7 LYS 20 HD3 0.01 0.04 -0.10 -0.04 1.68 1.58 1weeA7 LYS 20 HE2 0.05 -0.08 -0.00 -0.04 2.99 2.92 1weeA7 LYS 20 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1weeA7 CYS 21 H 0.10 -0.07 0.08 -0.55 8.50 8.07 1weeA7 CYS 21 HA 0.04 0.13 0.38 -0.75 4.58 4.37 1weeA7 CYS 21 HB2 0.04 0.10 -0.00 -0.04 2.97 3.07 1weeA7 CYS 21 HB3 0.08 0.01 0.12 -0.04 2.97 3.14 1weeA7 GLY 22 H 0.07 -0.20 -0.29 -0.55 8.43 7.47 1weeA7 GLY 22 HA2 0.04 0.10 0.14 -0.51 4.01 3.77 1weeA7 GLY 22 HA3 0.03 0.25 0.88 -0.51 4.01 4.66 1weeA7 THR 23 H 0.08 -0.11 0.06 -0.55 8.28 7.76 1weeA7 THR 23 HA 0.06 0.21 0.92 -0.75 4.39 4.83 1weeA7 THR 23 HB 0.20 -0.06 0.01 -0.04 4.32 4.43 1weeA7 THR 23 HG23 0.13 -0.11 0.03 -0.04 1.22 1.23 1weeA7 LYS 24 H 0.03 0.10 0.21 -0.55 8.42 8.21 1weeA7 LYS 24 HA 0.02 0.31 0.96 -0.75 4.32 4.85 1weeA7 LYS 24 HB2 0.01 -0.01 0.02 -0.04 1.87 1.86 1weeA7 LYS 24 HB3 0.02 0.02 -0.08 -0.04 1.79 1.71 1weeA7 LYS 24 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1weeA7 LYS 24 HG3 0.02 -0.09 0.04 -0.04 1.46 1.39 1weeA7 LYS 24 HD2 0.01 0.02 -0.56 -0.04 1.69 1.12 1weeA7 LYS 24 HD3 0.01 -0.11 -0.15 -0.04 1.68 1.38 1weeA7 LYS 24 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1weeA7 LYS 24 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1weeA7 ASP 25 H 0.03 -0.03 0.18 -0.55 8.40 8.03 1weeA7 ASP 25 HA -0.01 0.20 0.92 -0.75 4.63 4.99 1weeA7 ASP 25 HB2 0.00 0.08 -0.08 -0.04 2.71 2.68 1weeA7 ASP 25 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.62 1weeA7 ASP 26 H -0.03 0.18 0.13 -0.55 8.40 8.13 1weeA7 ASP 26 HA 0.03 0.06 0.46 -0.75 4.63 4.42 1weeA7 ASP 26 HB2 -0.09 0.05 0.14 -0.04 2.71 2.77 1weeA7 ASP 26 HB3 -0.05 0.02 0.23 -0.04 2.70 2.86 1weeA7 ASP 27 H 0.09 0.22 0.21 -0.55 8.40 8.38 1weeA7 ASP 27 HA 0.01 0.17 0.54 -0.75 4.63 4.59 1weeA7 ASP 27 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 1weeA7 ASP 27 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 1weeA7 GLY 28 H -0.00 0.26 -0.84 -0.55 8.43 7.30 1weeA7 GLY 28 HA2 -0.01 0.02 0.22 -0.51 4.01 3.72 1weeA7 GLY 28 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 1weeA7 GLU 29 H 0.03 0.03 -0.20 -0.55 8.60 7.92 1weeA7 GLU 29 HA 0.01 0.20 0.85 -0.75 4.29 4.60 1weeA7 GLU 29 HB2 0.05 -0.09 -0.08 -0.04 2.09 1.93 1weeA7 GLU 29 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 1weeA7 GLU 29 HG2 -0.06 0.07 -0.12 -0.04 2.34 2.19 1weeA7 GLU 29 HG3 -0.04 0.16 -0.67 -0.04 2.34 1.76 1weeA7 ARG 30 H 0.04 0.13 0.09 -0.55 8.46 8.17 1weeA7 ARG 30 HA 0.05 0.09 0.40 -0.75 4.34 4.13 1weeA7 ARG 30 HB2 0.03 0.05 0.10 -0.04 1.90 2.04 1weeA7 ARG 30 HB3 0.04 -0.07 0.01 -0.04 1.80 1.75 1weeA7 ARG 30 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1weeA7 ARG 30 HG3 0.07 0.04 0.05 -0.04 1.67 1.78 1weeA7 ARG 30 HD2 0.05 -0.03 0.09 -0.04 3.22 3.28 1weeA7 ARG 30 HD3 0.02 0.01 0.02 -0.04 3.22 3.24 1weeA7 MET 31 H 0.15 0.28 0.23 -0.55 8.47 8.58 1weeA7 MET 31 HA 0.13 0.07 0.70 -0.75 4.52 4.68 1weeA7 MET 31 HB2 0.32 0.00 -0.16 -0.04 2.15 2.26 1weeA7 MET 31 HB3 0.28 -0.10 -0.22 -0.04 2.03 1.95 1weeA7 MET 31 HG2 0.13 -0.02 -0.26 -0.04 2.63 2.45 1weeA7 MET 31 HG3 0.12 0.19 -0.70 -0.04 2.56 2.13 1weeA7 MET 31 HE3 -0.03 -0.02 -0.12 -0.04 2.10 1.89 1weeA7 LEU 32 H 0.11 0.38 0.29 -0.55 8.37 8.61 1weeA7 LEU 32 HA -0.28 0.15 0.80 -0.75 4.35 4.27 1weeA7 LEU 32 HB2 -0.15 0.11 0.05 -0.04 1.64 1.61 1weeA7 LEU 32 HB3 -0.10 -0.03 -0.20 -0.04 1.64 1.26 1weeA7 LEU 32 HG -0.06 0.03 -0.36 -0.04 1.64 1.21 1weeA7 LEU 32 HD13 -0.28 0.01 -0.12 -0.04 0.93 0.49 1weeA7 LEU 32 HD23 -0.48 -0.00 0.03 -0.04 0.89 0.39 1weeA7 ALA 33 H -1.10 0.19 0.06 -0.55 8.40 7.00 1weeA7 ALA 33 HA -0.44 0.18 -0.10 -0.75 4.34 3.22 1weeA7 ALA 33 HB3 -1.10 0.05 -0.22 -0.04 1.41 0.10 1weeA7 CYS 34 H -0.02 0.14 0.13 -0.55 8.50 8.20 1weeA7 CYS 34 HA 0.04 0.32 0.59 -0.75 4.58 4.77 1weeA7 CYS 34 HB2 -0.00 0.09 0.21 -0.04 2.97 3.23 1weeA7 CYS 34 HB3 0.01 -0.32 0.39 -0.04 2.97 3.01 1weeA7 ASP 35 H -0.05 0.31 0.31 -0.55 8.40 8.43 1weeA7 ASP 35 HA -0.06 0.08 0.24 -0.75 4.63 4.14 1weeA7 ASP 35 HB2 -0.06 -0.09 0.13 -0.04 2.71 2.65 1weeA7 ASP 35 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.64 1weeA7 GLY 36 H -0.09 -0.10 -0.51 -0.55 8.43 7.18 1weeA7 GLY 36 HA2 -0.05 0.12 0.38 -0.51 4.01 3.94 1weeA7 GLY 36 HA3 -0.08 -0.14 0.31 -0.51 4.01 3.60 1weeA7 CYS 37 H -0.06 -0.15 0.09 -0.55 8.50 7.82 1weeA7 CYS 37 HA -0.02 0.17 0.55 -0.75 4.58 4.53 1weeA7 CYS 37 HB2 -0.01 -0.19 0.16 -0.04 2.97 2.89 1weeA7 CYS 37 HB3 -0.01 0.09 0.05 -0.04 2.97 3.05 1weeA7 GLY 38 H -0.01 -0.25 0.19 -0.55 8.43 7.82 1weeA7 GLY 38 HA2 -0.04 0.02 0.05 -0.51 4.01 3.53 1weeA7 GLY 38 HA3 0.06 0.30 0.90 -0.51 4.01 4.76 1weeA7 VAL 39 H 0.03 -0.12 0.28 -0.55 8.24 7.88 1weeA7 VAL 39 HA 0.16 0.40 1.01 -0.75 4.13 4.94 1weeA7 VAL 39 HB 0.15 -0.16 0.19 -0.04 2.12 2.26 1weeA7 VAL 39 HG13 -0.04 0.04 -0.03 -0.04 0.97 0.90 1weeA7 VAL 39 HG23 0.07 0.01 -0.10 -0.04 0.95 0.88 1weeA7 TRP 40 H 0.42 0.58 0.21 -0.55 7.97 8.64 1weeA7 TRP 40 HA 0.02 0.07 -0.07 -0.75 4.62 3.88 1weeA7 TRP 40 HB2 -0.05 0.02 0.03 -0.04 3.23 3.19 1weeA7 TRP 40 HB3 -0.08 -0.06 -0.21 -0.04 3.23 2.83 1weeA7 TRP 40 HD1 0.14 0.21 -0.26 -0.04 7.22 7.27 1weeA7 TRP 40 HE1 0.33 0.06 -0.06 -0.04 10.20 10.49 1weeA7 TRP 40 HE3 -0.11 -0.12 -0.52 -0.04 7.59 6.80 1weeA7 TRP 40 HZ2 -1.59 0.04 -0.05 -0.04 7.44 5.80 1weeA7 TRP 40 HZ3 -0.18 0.13 -0.05 -0.04 7.13 6.98 1weeA7 TRP 40 HH2 -0.46 0.03 -0.03 -0.04 7.19 6.69 1weeA7 HIS 41 H 0.15 0.58 0.35 -0.55 8.41 8.94 1weeA7 HIS 41 HA 0.02 0.23 0.97 -0.75 4.63 5.10 1weeA7 HIS 41 HB2 -0.02 0.12 0.12 -0.04 3.26 3.44 1weeA7 HIS 41 HB3 -0.03 -0.04 -0.07 -0.04 3.20 3.01 1weeA7 HIS 41 HD2 0.28 0.15 -0.02 -0.04 6.97 7.33 1weeA7 HIS 41 HE1 0.24 -0.04 0.01 -0.04 7.75 7.90 1weeA7 HIS 42 H 0.06 0.13 0.12 -0.55 8.41 8.19 1weeA7 HIS 42 HA 0.05 0.31 0.57 -0.75 4.63 4.81 1weeA7 HIS 42 HB2 0.06 -0.05 0.23 -0.04 3.26 3.47 1weeA7 HIS 42 HB3 0.03 -0.09 0.09 -0.04 3.20 3.18 1weeA7 HIS 42 HD2 0.04 -0.10 0.03 -0.04 6.97 6.89 1weeA7 HIS 42 HE1 0.00 -0.06 -0.08 -0.04 7.75 7.57 1weeA7 THR 43 H 0.09 0.35 0.18 -0.55 8.28 8.34 1weeA7 THR 43 HA -0.09 0.04 0.23 -0.75 4.39 3.81 1weeA7 THR 43 HB -0.03 0.06 -0.10 -0.04 4.32 4.20 1weeA7 THR 43 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1weeA7 ARG 44 H 0.04 0.03 -0.44 -0.55 8.46 7.54 1weeA7 ARG 44 HA -0.00 0.57 0.28 -0.75 4.34 4.44 1weeA7 ARG 44 HB2 -0.01 0.07 -0.03 -0.04 1.90 1.88 1weeA7 ARG 44 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 1weeA7 ARG 44 HG2 -0.00 -0.11 -0.04 -0.04 1.67 1.47 1weeA7 ARG 44 HG3 -0.02 0.01 -0.07 -0.04 1.67 1.55 1weeA7 ARG 44 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.10 1weeA7 ARG 44 HD3 -0.18 -0.02 -0.03 -0.04 3.22 2.94 1weeA7 CYS 45 H 0.09 0.01 -0.17 -0.55 8.50 7.88 1weeA7 CYS 45 HA 0.04 0.07 0.37 -0.75 4.58 4.31 1weeA7 CYS 45 HB2 0.18 0.05 0.23 -0.04 2.97 3.39 1weeA7 CYS 45 HB3 0.13 -0.04 0.03 -0.04 2.97 3.05 1weeA7 ILE 46 H 0.03 0.44 -0.20 -0.55 8.25 7.98 1weeA7 ILE 46 HA 0.03 -0.00 0.37 -0.75 4.18 3.82 1weeA7 ILE 46 HB -0.07 -0.01 0.03 -0.04 1.89 1.80 1weeA7 ILE 46 HG12 -0.10 -0.00 -0.05 -0.04 1.49 1.29 1weeA7 ILE 46 HG13 -0.08 -0.05 -0.05 -0.04 1.21 0.98 1weeA7 ILE 46 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.59 1weeA7 ILE 46 HD13 -0.41 -0.03 -0.06 -0.04 0.88 0.33 1weeA7 GLY 47 H -0.00 0.25 -0.71 -0.55 8.43 7.43 1weeA7 GLY 47 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 1weeA7 GLY 47 HA3 0.00 0.07 0.76 -0.51 4.01 4.33 1weeA7 ILE 48 H -0.03 0.03 -0.05 -0.55 8.25 7.65 1weeA7 ILE 48 HA -0.02 -0.03 0.26 -0.75 4.18 3.64 1weeA7 ILE 48 HB -0.03 -0.16 -0.32 -0.04 1.89 1.34 1weeA7 ILE 48 HG12 -0.09 0.01 0.07 -0.04 1.49 1.44 1weeA7 ILE 48 HG13 -0.09 -0.08 0.00 -0.04 1.21 1.01 1weeA7 ILE 48 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 1weeA7 ILE 48 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1weeA7 ASN 49 H -0.01 0.15 0.09 -0.55 8.53 8.22 1weeA7 ASN 49 HA -0.01 0.21 0.84 -0.75 4.76 5.04 1weeA7 ASN 49 HB2 -0.00 -0.07 -0.05 -0.04 2.88 2.71 1weeA7 ASN 49 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.82 1weeA7 ASN 49 HD21 -0.00 -0.06 -0.10 -0.04 7.03 6.82 1weeA7 ASN 49 HD22 -0.00 0.06 -0.12 -0.04 7.74 7.63 1weeA7 ASN 50 H -0.01 0.17 0.15 -0.55 8.53 8.29 1weeA7 ASN 50 HA -0.00 0.15 0.51 -0.75 4.76 4.67 1weeA7 ASN 50 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 1weeA7 ASN 50 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 1weeA7 ASN 50 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1weeA7 ASN 50 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 1weeA7 ALA 51 H -0.00 0.03 -0.17 -0.55 8.40 7.71 1weeA7 ALA 51 HA -0.00 0.15 0.54 -0.75 4.34 4.27 1weeA7 ALA 51 HB3 -0.00 0.00 0.13 -0.04 1.41 1.50 1weeA7 ASP 52 H -0.00 0.44 -0.93 -0.55 8.40 7.35 1weeA7 ASP 52 HA -0.00 -0.01 0.41 -0.75 4.63 4.27 1weeA7 ASP 52 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.73 1weeA7 ASP 52 HB3 -0.00 0.13 0.04 -0.04 2.70 2.83 1weeA7 ALA 53 H -0.00 0.07 0.08 -0.55 8.40 7.99 1weeA7 ALA 53 HA -0.01 0.13 0.56 -0.75 4.34 4.27 1weeA7 ALA 53 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1weeA7 LEU 54 H -0.01 0.09 0.13 -0.55 8.37 8.03 1weeA7 LEU 54 HA -0.03 0.16 0.69 -0.75 4.35 4.41 1weeA7 LEU 54 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 1weeA7 LEU 54 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 1weeA7 LEU 54 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 1weeA7 LEU 54 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1weeA7 LEU 54 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1weeA7 PRO 55 HA 0.00 0.06 0.39 -0.51 4.44 4.38 1weeA7 PRO 55 HB2 0.04 0.04 -0.13 -0.04 2.28 2.19 1weeA7 PRO 55 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 1weeA7 PRO 55 HG2 -0.00 -0.01 -0.12 -0.04 2.03 1.86 1weeA7 PRO 55 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 1weeA7 PRO 55 HD2 -0.06 0.04 0.15 -0.04 3.68 3.77 1weeA7 PRO 55 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 1weeA7 SER 56 H 0.01 0.12 0.15 -0.55 8.46 8.18 1weeA7 SER 56 HA -0.01 0.13 0.47 -0.75 4.49 4.33 1weeA7 SER 56 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1weeA7 SER 56 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.98 1weeA7 LYS 57 H 0.02 0.09 -0.04 -0.55 8.42 7.93 1weeA7 LYS 57 HA 0.01 0.18 0.81 -0.75 4.32 4.56 1weeA7 LYS 57 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.80 1weeA7 LYS 57 HB3 -0.01 0.05 -0.16 -0.04 1.79 1.63 1weeA7 LYS 57 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 1weeA7 LYS 57 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1weeA7 LYS 57 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1weeA7 LYS 57 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1weeA7 LYS 57 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1weeA7 LYS 57 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1weeA7 PHE 58 H 0.07 0.22 0.11 -0.55 8.34 8.19 1weeA7 PHE 58 HA -0.04 0.19 0.84 -0.75 4.62 4.85 1weeA7 PHE 58 HB2 -0.04 0.08 -0.12 -0.04 3.15 3.03 1weeA7 PHE 58 HB3 -0.07 0.02 -0.08 -0.04 3.06 2.90 1weeA7 PHE 58 HD2 -0.05 0.02 -0.17 -0.04 7.28 7.04 1weeA7 PHE 58 HE2 -0.06 0.03 -0.09 -0.04 7.38 7.21 1weeA7 PHE 58 HZ -0.40 -0.09 -0.10 -0.04 7.32 6.69 1weeA7 LEU 59 H -0.54 0.27 0.11 -0.55 8.37 7.66 1weeA7 LEU 59 HA -0.47 0.02 0.99 -0.75 4.35 4.14 1weeA7 LEU 59 HB2 -0.26 0.07 0.02 -0.04 1.64 1.43 1weeA7 LEU 59 HB3 -0.27 0.01 -0.09 -0.04 1.64 1.25 1weeA7 LEU 59 HG -0.16 -0.03 -0.25 -0.04 1.64 1.16 1weeA7 LEU 59 HD13 -0.11 0.05 -0.08 -0.04 0.93 0.75 1weeA7 LEU 59 HD23 -0.15 -0.03 0.03 -0.04 0.89 0.70 1weeA7 CYS 60 H -0.39 0.04 0.19 -0.55 8.50 7.79 1weeA7 CYS 60 HA -0.40 0.20 0.46 -0.75 4.58 4.09 1weeA7 CYS 60 HB2 -0.04 0.03 0.18 -0.04 2.97 3.11 1weeA7 CYS 60 HB3 -0.03 0.10 0.19 -0.04 2.97 3.19 1weeA7 PHE 61 H 0.17 0.20 0.18 -0.55 8.34 8.33 1weeA7 PHE 61 HA -0.07 0.16 0.38 -0.75 4.62 4.34 1weeA7 PHE 61 HB2 -0.01 0.09 0.09 -0.04 3.15 3.28 1weeA7 PHE 61 HB3 -0.01 0.05 0.17 -0.04 3.06 3.22 1weeA7 PHE 61 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 1weeA7 PHE 61 HE2 0.07 0.05 -0.03 -0.04 7.38 7.42 1weeA7 PHE 61 HZ 0.04 0.06 -0.02 -0.04 7.32 7.36 1weeA7 ARG 62 H -1.13 0.02 -0.34 -0.55 8.46 6.45 1weeA7 ARG 62 HA -0.35 0.16 0.48 -0.75 4.34 3.87 1weeA7 ARG 62 HB2 -0.62 0.09 0.07 -0.04 1.90 1.40 1weeA7 ARG 62 HB3 -0.65 -0.09 0.08 -0.04 1.80 1.10 1weeA7 ARG 62 HG2 -0.21 -0.04 -0.19 -0.04 1.67 1.19 1weeA7 ARG 62 HG3 -0.18 -0.01 -0.17 -0.04 1.67 1.26 1weeA7 ARG 62 HD2 -0.16 -0.01 -0.02 -0.04 3.22 2.99 1weeA7 ARG 62 HD3 -0.10 0.06 -0.05 -0.04 3.22 3.09 1weeA7 CYS 63 H -0.29 0.08 -0.20 -0.55 8.50 7.54 1weeA7 CYS 63 HA -0.13 0.08 0.40 -0.75 4.58 4.17 1weeA7 CYS 63 HB2 -0.24 -0.01 0.10 -0.04 2.97 2.78 1weeA7 CYS 63 HB3 -0.16 0.08 0.03 -0.04 2.97 2.87 1weeA7 ILE 64 H -0.14 0.22 -0.76 -0.55 8.25 7.02 1weeA7 ILE 64 HA -0.07 0.06 0.38 -0.75 4.18 3.79 1weeA7 ILE 64 HB -0.01 0.24 0.15 -0.04 1.89 2.23 1weeA7 ILE 64 HG12 -0.09 0.12 -0.11 -0.04 1.49 1.37 1weeA7 ILE 64 HG13 0.00 -0.05 0.01 -0.04 1.21 1.14 1weeA7 ILE 64 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1weeA7 ILE 64 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 1weeA7 GLU 65 H -0.05 0.23 -0.11 -0.55 8.60 8.12 1weeA7 GLU 65 HA -0.02 0.16 0.75 -0.75 4.29 4.43 1weeA7 GLU 65 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1weeA7 GLU 65 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1weeA7 GLU 65 HG2 -0.01 0.03 0.18 -0.04 2.34 2.50 1weeA7 GLU 65 HG3 -0.04 0.06 0.12 -0.04 2.34 2.44 1weeA7 LEU 66 H -0.07 0.46 0.09 -0.55 8.37 8.30 1weeA7 LEU 66 HA -0.04 0.06 0.38 -0.75 4.35 4.00 1weeA7 LEU 66 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 1weeA7 LEU 66 HB3 -0.09 -0.11 0.08 -0.04 1.64 1.48 1weeA7 LEU 66 HG -0.05 0.13 -0.31 -0.04 1.64 1.37 1weeA7 LEU 66 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1weeA7 LEU 66 HD23 -0.07 -0.04 -0.10 -0.04 0.89 0.65 1weeA7 SER 67 H -0.06 0.26 -0.32 -0.55 8.46 7.79 1weeA7 SER 67 HA -0.05 -0.05 0.28 -0.75 4.49 3.91 1weeA7 SER 67 HB2 -0.06 0.11 0.13 -0.04 3.95 4.08 1weeA7 SER 67 HB3 -0.04 0.04 -0.05 -0.04 3.93 3.83 1weeA7 GLY 68 H -0.03 0.14 -0.71 -0.55 8.43 7.28 1weeA7 GLY 68 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1weeA7 GLY 68 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.76 1weeA7 PRO 69 HA -0.01 0.17 0.43 -0.51 4.44 4.52 1weeA7 PRO 69 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1weeA7 PRO 69 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1weeA7 PRO 69 HG2 -0.01 -0.13 0.05 -0.04 2.03 1.90 1weeA7 PRO 69 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1weeA7 PRO 69 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1weeA7 PRO 69 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1weeA7 SER 70 H -0.01 0.03 -0.70 -0.55 8.46 7.24 1weeA7 SER 70 HA -0.01 -0.04 0.21 -0.75 4.49 3.89 1weeA7 SER 70 HB2 -0.01 0.17 -0.27 -0.04 3.95 3.80 1weeA7 SER 70 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.97 1weeA7 SER 71 H -0.01 0.01 -0.31 -0.55 8.46 7.60 1weeA7 SER 71 HA -0.01 0.12 0.26 -0.75 4.49 4.11 1weeA7 SER 71 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.86 1weeA7 SER 71 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 1weeA7 GLY 72 H -0.00 -0.01 -0.38 -0.55 8.43 7.49 1weeA7 GLY 72 HA2 -0.00 0.01 0.10 -0.51 4.01 3.61 1weeA7 GLY 72 HA3 -0.00 -0.00 0.09 -0.51 4.01 3.58