============================================================================= 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 2.581 15.863 0.587 -99.200 -91.000 TRP6 15 1.020 4.605 16.471 -0.461 -99.200 -91.000 TRP 40 1.040 2.610 10.805 1.458 -99.200 -91.000 TRP6 40 1.020 3.033 10.684 -0.860 -99.200 -91.000 HIS 41 0.900 4.012 3.523 6.013 -99.200 -91.000 HIS 42 0.900 10.397 4.842 4.980 -99.200 -91.000 PHE 58 1.000 1.282 0.677 0.477 -99.200 -91.000 PHE 61 1.000 3.385 -2.699 7.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weeA11 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.62 1weeA11 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 1weeA11 SER 2 H 0.00 0.13 0.08 -0.55 8.46 8.13 1weeA11 SER 2 HA 0.00 0.03 0.42 -0.75 4.49 4.18 1weeA11 SER 2 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 1weeA11 SER 2 HB3 -0.00 -0.05 0.17 -0.04 3.93 4.01 1weeA11 SER 3 H 0.00 0.15 0.16 -0.55 8.46 8.22 1weeA11 SER 3 HA 0.00 0.20 0.50 -0.75 4.49 4.43 1weeA11 SER 3 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1weeA11 SER 3 HB3 0.00 -0.00 0.19 -0.04 3.93 4.08 1weeA11 GLY 4 H -0.00 0.34 -0.70 -0.55 8.43 7.52 1weeA11 GLY 4 HA2 -0.00 0.18 0.75 -0.51 4.01 4.43 1weeA11 GLY 4 HA3 -0.00 -0.03 0.22 -0.51 4.01 3.69 1weeA11 SER 5 H -0.00 0.14 0.07 -0.55 8.46 8.13 1weeA11 SER 5 HA -0.00 0.18 0.87 -0.75 4.49 4.78 1weeA11 SER 5 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 1weeA11 SER 5 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 1weeA11 SER 6 H -0.00 0.16 0.11 -0.55 8.46 8.19 1weeA11 SER 6 HA 0.00 0.11 0.27 -0.75 4.49 4.11 1weeA11 SER 6 HB2 -0.00 -0.13 0.05 -0.04 3.95 3.82 1weeA11 SER 6 HB3 0.00 0.07 -0.02 -0.04 3.93 3.95 1weeA11 GLY 7 H -0.00 -0.08 -0.31 -0.55 8.43 7.49 1weeA11 GLY 7 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.68 1weeA11 GLY 7 HA3 0.00 0.28 0.75 -0.51 4.01 4.53 1weeA11 MET 8 H -0.00 0.02 -0.01 -0.55 8.47 7.93 1weeA11 MET 8 HA 0.00 0.32 0.85 -0.75 4.52 4.94 1weeA11 MET 8 HB2 -0.00 -0.10 0.04 -0.04 2.15 2.05 1weeA11 MET 8 HB3 -0.00 0.05 0.20 -0.04 2.03 2.24 1weeA11 MET 8 HG2 0.00 0.07 -0.02 -0.04 2.63 2.65 1weeA11 MET 8 HG3 0.00 0.04 -0.34 -0.04 2.56 2.22 1weeA11 MET 8 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.98 1weeA11 GLU 9 H -0.00 -0.04 -0.18 -0.55 8.60 7.83 1weeA11 GLU 9 HA -0.01 0.26 0.88 -0.75 4.29 4.67 1weeA11 GLU 9 HB2 -0.01 0.03 -0.00 -0.04 2.09 2.06 1weeA11 GLU 9 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.84 1weeA11 GLU 9 HG2 -0.01 0.06 -0.10 -0.04 2.34 2.25 1weeA11 GLU 9 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 1weeA11 ARG 10 H -0.00 -0.13 0.03 -0.55 8.46 7.80 1weeA11 ARG 10 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 1weeA11 ARG 10 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1weeA11 ARG 10 HB3 0.00 0.08 0.03 -0.04 1.80 1.87 1weeA11 ARG 10 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 1weeA11 ARG 10 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1weeA11 ARG 10 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1weeA11 ARG 10 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1weeA11 GLY 11 H -0.01 0.01 0.09 -0.55 8.43 7.98 1weeA11 GLY 11 HA2 0.00 -0.13 0.37 -0.51 4.01 3.74 1weeA11 GLY 11 HA3 0.01 0.20 0.51 -0.51 4.01 4.22 1weeA11 VAL 12 H -0.00 0.02 0.11 -0.55 8.24 7.82 1weeA11 VAL 12 HA -0.05 0.01 0.37 -0.75 4.13 3.71 1weeA11 VAL 12 HB -0.03 -0.01 0.20 -0.04 2.12 2.24 1weeA11 VAL 12 HG13 0.03 0.00 0.18 -0.04 0.97 1.15 1weeA11 VAL 12 HG23 -0.13 -0.02 0.04 -0.04 0.95 0.80 1weeA11 ASP 13 H -0.09 0.10 0.11 -0.55 8.40 7.97 1weeA11 ASP 13 HA -0.03 0.24 0.81 -0.75 4.63 4.90 1weeA11 ASP 13 HB2 -0.06 -0.05 0.13 -0.04 2.71 2.69 1weeA11 ASP 13 HB3 -0.04 -0.02 0.21 -0.04 2.70 2.81 1weeA11 ASN 14 H -0.13 0.01 -0.33 -0.55 8.53 7.53 1weeA11 ASN 14 HA -0.23 0.26 0.90 -0.75 4.76 4.93 1weeA11 ASN 14 HB2 -0.45 0.03 -0.09 -0.04 2.88 2.33 1weeA11 ASN 14 HB3 -0.76 -0.09 0.05 -0.04 2.79 1.96 1weeA11 ASN 14 HD21 -1.24 -0.03 -0.03 -0.04 7.03 5.69 1weeA11 ASN 14 HD22 -1.21 0.01 -0.04 -0.04 7.74 6.46 1weeA11 TRP 15 H -0.08 0.02 0.05 -0.55 7.97 7.41 1weeA11 TRP 15 HA 0.16 0.24 0.92 -0.75 4.62 5.19 1weeA11 TRP 15 HB2 -0.30 -0.07 0.07 -0.04 3.23 2.89 1weeA11 TRP 15 HB3 -0.39 0.02 -0.09 -0.04 3.23 2.73 1weeA11 TRP 15 HD1 0.22 0.13 0.01 -0.04 7.22 7.54 1weeA11 TRP 15 HE1 0.08 0.04 -0.05 -0.04 10.20 10.23 1weeA11 TRP 15 HE3 -0.38 -0.06 -0.03 -0.04 7.59 7.09 1weeA11 TRP 15 HZ2 -0.04 0.03 -0.04 -0.04 7.44 7.36 1weeA11 TRP 15 HZ3 -0.21 0.00 -0.03 -0.04 7.13 6.85 1weeA11 TRP 15 HH2 -0.11 0.02 -0.03 -0.04 7.19 7.03 1weeA11 LYS 16 H 0.41 0.24 0.06 -0.55 8.42 8.58 1weeA11 LYS 16 HA 0.18 0.12 0.38 -0.75 4.32 4.25 1weeA11 LYS 16 HB2 0.17 0.05 0.09 -0.04 1.87 2.14 1weeA11 LYS 16 HB3 0.25 0.14 0.27 -0.04 1.79 2.41 1weeA11 LYS 16 HG2 0.17 -0.13 -0.01 -0.04 1.46 1.44 1weeA11 LYS 16 HG3 0.13 0.06 -0.09 -0.04 1.46 1.52 1weeA11 LYS 16 HD2 0.10 0.06 -0.08 -0.04 1.69 1.73 1weeA11 LYS 16 HD3 0.09 -0.06 -0.08 -0.04 1.68 1.59 1weeA11 LYS 16 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1weeA11 LYS 16 HE3 0.07 0.02 -0.04 -0.04 2.99 2.99 1weeA11 VAL 17 H 0.17 0.40 0.46 -0.55 8.24 8.71 1weeA11 VAL 17 HA 0.24 -0.02 0.79 -0.75 4.13 4.39 1weeA11 VAL 17 HB 0.08 0.23 0.23 -0.04 2.12 2.63 1weeA11 VAL 17 HG13 0.06 -0.04 -0.46 -0.04 0.97 0.48 1weeA11 VAL 17 HG23 0.06 -0.05 -0.11 -0.04 0.95 0.81 1weeA11 ASP 18 H 0.06 0.28 0.19 -0.55 8.40 8.39 1weeA11 ASP 18 HA -0.00 0.32 0.70 -0.75 4.63 4.90 1weeA11 ASP 18 HB2 0.06 0.14 -0.18 -0.04 2.71 2.69 1weeA11 ASP 18 HB3 0.09 -0.07 -0.04 -0.04 2.70 2.64 1weeA11 CYS 19 H -0.08 0.29 0.18 -0.55 8.50 8.35 1weeA11 CYS 19 HA -0.29 0.21 0.90 -0.75 4.58 4.65 1weeA11 CYS 19 HB2 -0.77 0.13 -0.03 -0.04 2.97 2.26 1weeA11 CYS 19 HB3 -0.14 -0.12 0.08 -0.04 2.97 2.75 1weeA11 LYS 20 H 0.11 0.17 0.17 -0.55 8.42 8.32 1weeA11 LYS 20 HA -0.02 0.14 0.38 -0.75 4.32 4.07 1weeA11 LYS 20 HB2 -0.11 0.10 0.05 -0.04 1.87 1.87 1weeA11 LYS 20 HB3 -0.19 -0.01 0.15 -0.04 1.79 1.71 1weeA11 LYS 20 HG2 0.05 -0.13 0.15 -0.04 1.46 1.50 1weeA11 LYS 20 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 1weeA11 LYS 20 HD2 -0.21 0.05 0.01 -0.04 1.69 1.49 1weeA11 LYS 20 HD3 -0.54 -0.02 0.05 -0.04 1.68 1.13 1weeA11 LYS 20 HE2 0.18 0.05 0.02 -0.04 2.99 3.20 1weeA11 LYS 20 HE3 0.06 -0.03 0.00 -0.04 2.99 2.98 1weeA11 CYS 21 H 0.07 -0.01 -0.16 -0.55 8.50 7.85 1weeA11 CYS 21 HA 0.04 0.11 0.33 -0.75 4.58 4.30 1weeA11 CYS 21 HB2 0.18 -0.11 -0.03 -0.04 2.97 2.96 1weeA11 CYS 21 HB3 0.07 0.08 0.03 -0.04 2.97 3.11 1weeA11 GLY 22 H 0.04 0.08 -0.53 -0.55 8.43 7.48 1weeA11 GLY 22 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 1weeA11 GLY 22 HA3 0.02 0.23 0.92 -0.51 4.01 4.67 1weeA11 THR 23 H 0.06 -0.08 0.03 -0.55 8.28 7.74 1weeA11 THR 23 HA 0.06 0.14 0.69 -0.75 4.39 4.52 1weeA11 THR 23 HB 0.17 -0.10 0.08 -0.04 4.32 4.43 1weeA11 THR 23 HG23 0.17 -0.01 -0.18 -0.04 1.22 1.16 1weeA11 LYS 24 H 0.03 0.19 0.22 -0.55 8.42 8.31 1weeA11 LYS 24 HA 0.03 0.23 0.69 -0.75 4.32 4.52 1weeA11 LYS 24 HB2 0.03 0.03 0.07 -0.04 1.87 1.95 1weeA11 LYS 24 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 1weeA11 LYS 24 HG2 0.02 0.01 0.20 -0.04 1.46 1.66 1weeA11 LYS 24 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1weeA11 LYS 24 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1weeA11 LYS 24 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 1weeA11 LYS 24 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1weeA11 LYS 24 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1weeA11 ASP 25 H 0.03 0.04 0.11 -0.55 8.40 8.04 1weeA11 ASP 25 HA 0.04 0.26 0.96 -0.75 4.63 5.14 1weeA11 ASP 25 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1weeA11 ASP 25 HB3 0.01 -0.06 0.03 -0.04 2.70 2.65 1weeA11 ASP 26 H 0.04 0.17 0.10 -0.55 8.40 8.16 1weeA11 ASP 26 HA 0.05 0.00 0.49 -0.75 4.63 4.43 1weeA11 ASP 26 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1weeA11 ASP 26 HB3 -0.00 0.02 0.04 -0.04 2.70 2.71 1weeA11 ASP 27 H 0.03 0.15 0.22 -0.55 8.40 8.25 1weeA11 ASP 27 HA 0.01 0.13 0.44 -0.75 4.63 4.45 1weeA11 ASP 27 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 1weeA11 ASP 27 HB3 -0.01 -0.11 0.11 -0.04 2.70 2.65 1weeA11 GLY 28 H 0.01 -0.14 0.02 -0.55 8.43 7.78 1weeA11 GLY 28 HA2 0.00 0.09 0.18 -0.51 4.01 3.77 1weeA11 GLY 28 HA3 -0.00 0.15 0.51 -0.51 4.01 4.16 1weeA11 GLU 29 H 0.02 -0.02 0.12 -0.55 8.60 8.17 1weeA11 GLU 29 HA 0.00 0.26 0.95 -0.75 4.29 4.75 1weeA11 GLU 29 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 1weeA11 GLU 29 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 1weeA11 GLU 29 HG2 -0.04 -0.09 -0.38 -0.04 2.34 1.80 1weeA11 GLU 29 HG3 -0.11 0.00 -0.05 -0.04 2.34 2.14 1weeA11 ARG 30 H 0.02 0.13 0.16 -0.55 8.46 8.21 1weeA11 ARG 30 HA 0.02 0.11 0.51 -0.75 4.34 4.23 1weeA11 ARG 30 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1weeA11 ARG 30 HB3 0.02 -0.10 0.17 -0.04 1.80 1.86 1weeA11 ARG 30 HG2 0.03 0.01 -0.20 -0.04 1.67 1.48 1weeA11 ARG 30 HG3 0.02 0.04 0.06 -0.04 1.67 1.75 1weeA11 ARG 30 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1weeA11 ARG 30 HD3 0.00 0.04 -0.06 -0.04 3.22 3.17 1weeA11 MET 31 H 0.08 0.24 0.22 -0.55 8.47 8.45 1weeA11 MET 31 HA 0.13 0.22 0.87 -0.75 4.52 4.98 1weeA11 MET 31 HB2 0.21 0.04 -0.12 -0.04 2.15 2.23 1weeA11 MET 31 HB3 0.34 -0.18 -0.11 -0.04 2.03 2.04 1weeA11 MET 31 HG2 0.19 -0.04 -0.59 -0.04 2.63 2.14 1weeA11 MET 31 HG3 0.14 0.16 -0.53 -0.04 2.56 2.29 1weeA11 MET 31 HE3 0.10 0.01 -0.15 -0.04 2.10 2.02 1weeA11 LEU 32 H 0.19 0.15 0.27 -0.55 8.37 8.43 1weeA11 LEU 32 HA -0.05 0.15 0.73 -0.75 4.35 4.42 1weeA11 LEU 32 HB2 -0.15 0.09 -0.03 -0.04 1.64 1.52 1weeA11 LEU 32 HB3 -0.08 0.06 -0.22 -0.04 1.64 1.35 1weeA11 LEU 32 HG -0.24 -0.04 -0.13 -0.04 1.64 1.18 1weeA11 LEU 32 HD13 -0.50 0.01 -0.13 -0.04 0.93 0.26 1weeA11 LEU 32 HD23 -0.29 -0.06 -0.06 -0.04 0.89 0.45 1weeA11 ALA 33 H -1.36 0.20 0.03 -0.55 8.40 6.72 1weeA11 ALA 33 HA -0.81 0.11 0.02 -0.75 4.34 2.91 1weeA11 ALA 33 HB3 -1.41 0.05 -0.17 -0.04 1.41 -0.15 1weeA11 CYS 34 H -0.17 0.37 0.14 -0.55 8.50 8.30 1weeA11 CYS 34 HA -0.09 0.19 0.39 -0.75 4.58 4.31 1weeA11 CYS 34 HB2 -0.28 0.07 0.21 -0.04 2.97 2.93 1weeA11 CYS 34 HB3 -0.14 -0.35 0.38 -0.04 2.97 2.82 1weeA11 ASP 35 H -0.10 0.25 0.36 -0.55 8.40 8.36 1weeA11 ASP 35 HA -0.11 0.08 0.28 -0.75 4.63 4.12 1weeA11 ASP 35 HB2 -0.07 0.06 0.19 -0.04 2.71 2.85 1weeA11 ASP 35 HB3 -0.09 -0.07 0.18 -0.04 2.70 2.69 1weeA11 GLY 36 H -0.15 -0.10 -0.67 -0.55 8.43 6.96 1weeA11 GLY 36 HA2 -0.08 0.13 0.44 -0.51 4.01 4.00 1weeA11 GLY 36 HA3 -0.11 -0.14 0.32 -0.51 4.01 3.57 1weeA11 CYS 37 H -0.10 -0.11 0.11 -0.55 8.50 7.86 1weeA11 CYS 37 HA -0.03 0.13 0.44 -0.75 4.58 4.36 1weeA11 CYS 37 HB2 -0.04 -0.20 0.17 -0.04 2.97 2.86 1weeA11 CYS 37 HB3 -0.02 0.09 0.05 -0.04 2.97 3.05 1weeA11 GLY 38 H -0.09 -0.23 0.13 -0.55 8.43 7.69 1weeA11 GLY 38 HA2 -0.15 0.07 0.03 -0.51 4.01 3.44 1weeA11 GLY 38 HA3 -0.03 0.28 0.88 -0.51 4.01 4.63 1weeA11 VAL 39 H -0.07 -0.12 0.26 -0.55 8.24 7.77 1weeA11 VAL 39 HA 0.15 0.41 1.03 -0.75 4.13 4.97 1weeA11 VAL 39 HB 0.13 -0.16 0.18 -0.04 2.12 2.23 1weeA11 VAL 39 HG13 0.32 0.06 0.10 -0.04 0.97 1.41 1weeA11 VAL 39 HG23 0.08 0.01 -0.07 -0.04 0.95 0.92 1weeA11 TRP 40 H 0.42 0.53 0.22 -0.55 7.97 8.60 1weeA11 TRP 40 HA 0.09 0.23 0.22 -0.75 4.62 4.41 1weeA11 TRP 40 HB2 0.04 0.02 -0.05 -0.04 3.23 3.20 1weeA11 TRP 40 HB3 -0.02 -0.07 -0.19 -0.04 3.23 2.91 1weeA11 TRP 40 HD1 0.11 0.15 -0.29 -0.04 7.22 7.15 1weeA11 TRP 40 HE1 -0.03 0.06 -0.07 -0.04 10.20 10.12 1weeA11 TRP 40 HE3 -0.11 -0.13 -0.60 -0.04 7.59 6.70 1weeA11 TRP 40 HZ2 -0.55 0.07 -0.05 -0.04 7.44 6.87 1weeA11 TRP 40 HZ3 -0.20 0.20 -0.08 -0.04 7.13 7.00 1weeA11 TRP 40 HH2 -0.35 0.06 -0.03 -0.04 7.19 6.83 1weeA11 HIS 41 H 0.25 0.15 0.27 -0.55 8.41 8.53 1weeA11 HIS 41 HA -0.17 0.12 0.70 -0.75 4.63 4.52 1weeA11 HIS 41 HB2 0.10 0.07 -0.01 -0.04 3.26 3.38 1weeA11 HIS 41 HB3 0.01 0.01 -0.05 -0.04 3.20 3.13 1weeA11 HIS 41 HD2 0.11 -0.04 -0.79 -0.04 6.97 6.21 1weeA11 HIS 41 HE1 0.16 -0.17 0.18 -0.04 7.75 7.88 1weeA11 HIS 42 H -0.70 0.12 0.09 -0.55 8.41 7.37 1weeA11 HIS 42 HA 0.05 0.34 0.55 -0.75 4.63 4.82 1weeA11 HIS 42 HB2 0.05 -0.12 0.13 -0.04 3.26 3.28 1weeA11 HIS 42 HB3 0.03 0.07 0.07 -0.04 3.20 3.33 1weeA11 HIS 42 HD2 0.03 0.05 -0.13 -0.04 6.97 6.87 1weeA11 HIS 42 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.63 1weeA11 THR 43 H 0.06 0.49 0.30 -0.55 8.28 8.58 1weeA11 THR 43 HA -0.13 0.02 0.32 -0.75 4.39 3.84 1weeA11 THR 43 HB -0.06 0.15 0.00 -0.04 4.32 4.37 1weeA11 THR 43 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1weeA11 ARG 44 H 0.04 0.06 -0.11 -0.55 8.46 7.89 1weeA11 ARG 44 HA 0.01 0.13 -0.17 -0.75 4.34 3.56 1weeA11 ARG 44 HB2 0.02 0.07 -0.01 -0.04 1.90 1.94 1weeA11 ARG 44 HB3 0.01 -0.11 0.12 -0.04 1.80 1.78 1weeA11 ARG 44 HG2 0.06 -0.13 -0.02 -0.04 1.67 1.54 1weeA11 ARG 44 HG3 0.04 0.09 -0.22 -0.04 1.67 1.53 1weeA11 ARG 44 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1weeA11 ARG 44 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1weeA11 CYS 45 H 0.12 0.02 -0.57 -0.55 8.50 7.53 1weeA11 CYS 45 HA 0.11 0.08 0.39 -0.75 4.58 4.41 1weeA11 CYS 45 HB2 0.30 -0.08 0.08 -0.04 2.97 3.22 1weeA11 CYS 45 HB3 0.25 0.16 0.14 -0.04 2.97 3.48 1weeA11 ILE 46 H 0.05 0.46 -0.20 -0.55 8.25 8.00 1weeA11 ILE 46 HA 0.08 0.06 0.59 -0.75 4.18 4.16 1weeA11 ILE 46 HB -0.09 -0.02 0.06 -0.04 1.89 1.80 1weeA11 ILE 46 HG12 -0.13 0.06 0.11 -0.04 1.49 1.48 1weeA11 ILE 46 HG13 -0.14 -0.06 -0.00 -0.04 1.21 0.97 1weeA11 ILE 46 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.82 1weeA11 ILE 46 HD13 -0.75 -0.03 -0.07 -0.04 0.88 -0.00 1weeA11 GLY 47 H 0.00 0.34 -0.38 -0.55 8.43 7.85 1weeA11 GLY 47 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1weeA11 GLY 47 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 1weeA11 ILE 48 H -0.07 0.13 -0.11 -0.55 8.25 7.65 1weeA11 ILE 48 HA -0.03 0.04 0.38 -0.75 4.18 3.82 1weeA11 ILE 48 HB -0.11 -0.11 0.07 -0.04 1.89 1.70 1weeA11 ILE 48 HG12 -0.07 0.06 0.02 -0.04 1.49 1.46 1weeA11 ILE 48 HG13 -0.04 0.00 -0.03 -0.04 1.21 1.10 1weeA11 ILE 48 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.49 1weeA11 ILE 48 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.68 1weeA11 ASN 49 H -0.01 0.21 0.26 -0.55 8.53 8.44 1weeA11 ASN 49 HA -0.00 -0.04 0.50 -0.75 4.76 4.46 1weeA11 ASN 49 HB2 -0.00 0.03 0.18 -0.04 2.88 3.04 1weeA11 ASN 49 HB3 -0.00 -0.11 0.06 -0.04 2.79 2.71 1weeA11 ASN 49 HD21 -0.00 0.19 0.20 -0.04 7.03 7.38 1weeA11 ASN 49 HD22 0.01 0.01 0.06 -0.04 7.74 7.79 1weeA11 ASN 50 H -0.00 0.05 0.16 -0.55 8.53 8.19 1weeA11 ASN 50 HA -0.00 0.09 0.29 -0.75 4.76 4.38 1weeA11 ASN 50 HB2 0.00 -0.09 0.18 -0.04 2.88 2.93 1weeA11 ASN 50 HB3 -0.00 0.02 0.01 -0.04 2.79 2.77 1weeA11 ASN 50 HD21 0.00 -0.11 0.10 -0.04 7.03 6.98 1weeA11 ASN 50 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1weeA11 ALA 51 H -0.00 -0.12 -0.55 -0.55 8.40 7.19 1weeA11 ALA 51 HA -0.00 -0.02 0.31 -0.75 4.34 3.88 1weeA11 ALA 51 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 1weeA11 ASP 52 H -0.01 0.17 -0.09 -0.55 8.40 7.93 1weeA11 ASP 52 HA -0.01 0.07 0.67 -0.75 4.63 4.61 1weeA11 ASP 52 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1weeA11 ASP 52 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 1weeA11 ALA 53 H -0.01 0.01 0.09 -0.55 8.40 7.95 1weeA11 ALA 53 HA -0.01 0.18 0.56 -0.75 4.34 4.31 1weeA11 ALA 53 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1weeA11 LEU 54 H -0.02 0.10 0.11 -0.55 8.37 8.01 1weeA11 LEU 54 HA -0.05 0.16 0.71 -0.75 4.35 4.41 1weeA11 LEU 54 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 1weeA11 LEU 54 HB3 -0.06 0.03 0.01 -0.04 1.64 1.57 1weeA11 LEU 54 HG -0.04 0.03 -0.19 -0.04 1.64 1.40 1weeA11 LEU 54 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1weeA11 LEU 54 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1weeA11 PRO 55 HA -0.01 0.07 0.37 -0.51 4.44 4.36 1weeA11 PRO 55 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1weeA11 PRO 55 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1weeA11 PRO 55 HG2 0.02 -0.00 -0.20 -0.04 2.03 1.80 1weeA11 PRO 55 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1weeA11 PRO 55 HD2 -0.08 0.05 0.12 -0.04 3.68 3.72 1weeA11 PRO 55 HD3 -0.06 0.19 0.14 -0.04 3.65 3.88 1weeA11 SER 56 H -0.01 0.11 0.14 -0.55 8.46 8.16 1weeA11 SER 56 HA -0.01 0.11 0.41 -0.75 4.49 4.24 1weeA11 SER 56 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.02 1weeA11 SER 56 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 1weeA11 LYS 57 H 0.00 0.10 -0.09 -0.55 8.42 7.88 1weeA11 LYS 57 HA -0.01 0.18 0.76 -0.75 4.32 4.50 1weeA11 LYS 57 HB2 -0.04 -0.01 -0.02 -0.04 1.87 1.76 1weeA11 LYS 57 HB3 -0.02 0.07 -0.18 -0.04 1.79 1.61 1weeA11 LYS 57 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1weeA11 LYS 57 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.33 1weeA11 LYS 57 HD2 -0.02 0.06 -0.07 -0.04 1.69 1.62 1weeA11 LYS 57 HD3 -0.01 -0.18 -0.00 -0.04 1.68 1.45 1weeA11 LYS 57 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1weeA11 LYS 57 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1weeA11 PHE 58 H 0.03 0.20 0.15 -0.55 8.34 8.16 1weeA11 PHE 58 HA -0.09 0.20 0.79 -0.75 4.62 4.77 1weeA11 PHE 58 HB2 -0.09 0.10 -0.12 -0.04 3.15 3.00 1weeA11 PHE 58 HB3 -0.11 0.00 -0.10 -0.04 3.06 2.81 1weeA11 PHE 58 HD2 -0.14 0.02 -0.17 -0.04 7.28 6.95 1weeA11 PHE 58 HE2 -0.21 0.06 -0.08 -0.04 7.38 7.11 1weeA11 PHE 58 HZ -0.28 -0.09 -0.11 -0.04 7.32 6.79 1weeA11 LEU 59 H -0.72 0.30 0.13 -0.55 8.37 7.54 1weeA11 LEU 59 HA -0.61 -0.01 0.99 -0.75 4.35 3.97 1weeA11 LEU 59 HB2 -0.33 0.10 0.05 -0.04 1.64 1.42 1weeA11 LEU 59 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.28 1weeA11 LEU 59 HG -0.20 -0.04 -0.38 -0.04 1.64 0.98 1weeA11 LEU 59 HD13 -0.13 0.04 -0.11 -0.04 0.93 0.70 1weeA11 LEU 59 HD23 -0.18 0.01 -0.02 -0.04 0.89 0.65 1weeA11 CYS 60 H -0.51 0.02 0.19 -0.55 8.50 7.66 1weeA11 CYS 60 HA -0.49 0.17 0.46 -0.75 4.58 3.96 1weeA11 CYS 60 HB2 -0.19 0.01 0.17 -0.04 2.97 2.92 1weeA11 CYS 60 HB3 -0.26 0.09 0.20 -0.04 2.97 2.95 1weeA11 PHE 61 H -0.01 0.16 0.19 -0.55 8.34 8.13 1weeA11 PHE 61 HA -0.07 0.16 0.39 -0.75 4.62 4.35 1weeA11 PHE 61 HB2 -0.03 -0.11 0.20 -0.04 3.15 3.17 1weeA11 PHE 61 HB3 -0.02 0.10 0.03 -0.04 3.06 3.14 1weeA11 PHE 61 HD2 -0.02 -0.02 0.10 -0.04 7.28 7.30 1weeA11 PHE 61 HE2 0.08 0.00 0.05 -0.04 7.38 7.48 1weeA11 PHE 61 HZ 0.08 0.10 0.04 -0.04 7.32 7.50 1weeA11 ARG 62 H 0.13 0.09 -0.07 -0.55 8.46 8.06 1weeA11 ARG 62 HA 0.04 0.10 0.32 -0.75 4.34 4.03 1weeA11 ARG 62 HB2 0.00 -0.11 0.04 -0.04 1.90 1.79 1weeA11 ARG 62 HB3 -0.00 0.08 -0.05 -0.04 1.80 1.79 1weeA11 ARG 62 HG2 0.05 -0.05 0.07 -0.04 1.67 1.69 1weeA11 ARG 62 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1weeA11 ARG 62 HD2 0.02 0.01 0.06 -0.04 3.22 3.26 1weeA11 ARG 62 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1weeA11 CYS 63 H -0.08 0.04 -0.51 -0.55 8.50 7.39 1weeA11 CYS 63 HA -0.07 0.03 0.46 -0.75 4.58 4.24 1weeA11 CYS 63 HB2 -0.21 0.14 0.07 -0.04 2.97 2.93 1weeA11 CYS 63 HB3 -0.15 0.06 -0.04 -0.04 2.97 2.79 1weeA11 ILE 64 H -0.13 0.49 0.00 -0.55 8.25 8.06 1weeA11 ILE 64 HA -0.10 0.01 0.33 -0.75 4.18 3.67 1weeA11 ILE 64 HB -0.02 0.07 0.12 -0.04 1.89 2.01 1weeA11 ILE 64 HG12 -0.22 0.11 -0.11 -0.04 1.49 1.22 1weeA11 ILE 64 HG13 -0.23 -0.09 0.02 -0.04 1.21 0.87 1weeA11 ILE 64 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1weeA11 ILE 64 HD13 -0.19 -0.02 0.03 -0.04 0.88 0.65 1weeA11 GLU 65 H -0.02 0.24 -0.61 -0.55 8.60 7.66 1weeA11 GLU 65 HA -0.01 0.11 0.61 -0.75 4.29 4.24 1weeA11 GLU 65 HB2 0.01 0.05 0.06 -0.04 2.09 2.16 1weeA11 GLU 65 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.87 1weeA11 GLU 65 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.18 1weeA11 GLU 65 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.24 1weeA11 LEU 66 H -0.03 0.25 0.10 -0.55 8.37 8.14 1weeA11 LEU 66 HA -0.02 -0.02 0.42 -0.75 4.35 3.98 1weeA11 LEU 66 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 1weeA11 LEU 66 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.63 1weeA11 LEU 66 HG -0.03 -0.07 -0.01 -0.04 1.64 1.49 1weeA11 LEU 66 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1weeA11 LEU 66 HD23 -0.01 0.00 0.05 -0.04 0.89 0.88 1weeA11 SER 67 H -0.05 0.72 -0.18 -0.55 8.46 8.40 1weeA11 SER 67 HA -0.03 0.06 0.87 -0.75 4.49 4.64 1weeA11 SER 67 HB2 -0.04 -0.06 -0.04 -0.04 3.95 3.76 1weeA11 SER 67 HB3 -0.05 -0.07 -0.06 -0.04 3.93 3.70 1weeA11 GLY 68 H -0.02 0.14 0.04 -0.55 8.43 8.03 1weeA11 GLY 68 HA2 -0.02 0.24 0.58 -0.51 4.01 4.30 1weeA11 GLY 68 HA3 -0.02 0.03 0.41 -0.51 4.01 3.92 1weeA11 PRO 69 HA -0.02 0.13 0.37 -0.51 4.44 4.42 1weeA11 PRO 69 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1weeA11 PRO 69 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1weeA11 PRO 69 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1weeA11 PRO 69 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1weeA11 PRO 69 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1weeA11 PRO 69 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1weeA11 SER 70 H -0.02 -0.02 -1.02 -0.55 8.46 6.85 1weeA11 SER 70 HA -0.03 -0.02 0.10 -0.75 4.49 3.79 1weeA11 SER 70 HB2 -0.02 0.24 -0.11 -0.04 3.95 4.02 1weeA11 SER 70 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 1weeA11 SER 71 H -0.02 0.04 -0.14 -0.55 8.46 7.80 1weeA11 SER 71 HA -0.01 0.19 0.75 -0.75 4.49 4.67 1weeA11 SER 71 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 1weeA11 SER 71 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 1weeA11 GLY 72 H -0.01 0.33 0.01 -0.55 8.43 8.21 1weeA11 GLY 72 HA2 -0.01 0.04 0.12 -0.51 4.01 3.65 1weeA11 GLY 72 HA3 -0.01 0.23 0.62 -0.51 4.01 4.33