============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 2.316 7.442 -16.520 -99.200 -91.000 PHE 11 1.000 8.626 8.962 -7.091 -99.200 -91.000 HIS 25 0.900 17.484 -15.437 -5.154 -99.200 -91.000 TYR 30 0.840 13.895 -5.248 -9.286 -99.200 -91.000 TRP 42 1.040 8.138 0.880 -15.468 -99.200 -91.000 TRP6 42 1.020 7.956 0.797 -17.819 -99.200 -91.000 TYR 52 0.840 8.085 -8.581 -8.162 -99.200 -91.000 TRP 54 1.040 3.236 -5.724 -5.124 -99.200 -91.000 TRP6 54 1.020 5.263 -4.532 -5.321 -99.200 -91.000 TYR 56 0.840 -1.994 2.523 -5.372 -99.200 -91.000 PHE 58 1.000 -6.457 -7.117 -4.882 -99.200 -91.000 PHE 62 1.000 -1.364 2.703 1.344 -99.200 -91.000 PHE 69 1.000 6.224 3.580 -0.674 -99.200 -91.000 PHE 71 1.000 4.958 -1.996 -1.183 -99.200 -91.000 PHE 84 1.000 8.240 -7.466 -0.803 -99.200 -91.000 PHE 86 1.000 10.463 -0.678 -3.120 -99.200 -91.000 PHE 95 1.000 1.815 8.090 3.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlwA12 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.59 2dlwA12 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2dlwA12 SER 2 H 0.00 0.08 0.07 -0.55 8.46 8.06 2dlwA12 SER 2 HA 0.00 0.06 0.50 -0.75 4.49 4.30 2dlwA12 SER 2 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2dlwA12 SER 2 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.76 2dlwA12 SER 3 H 0.00 0.18 0.18 -0.55 8.46 8.27 2dlwA12 SER 3 HA 0.00 0.17 0.90 -0.75 4.49 4.80 2dlwA12 SER 3 HB2 0.00 0.13 -0.10 -0.04 3.95 3.94 2dlwA12 SER 3 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2dlwA12 GLY 4 H 0.00 0.24 0.04 -0.55 8.43 8.17 2dlwA12 GLY 4 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2dlwA12 GLY 4 HA3 -0.00 0.16 1.00 -0.51 4.01 4.66 2dlwA12 SER 5 H -0.01 0.21 0.05 -0.55 8.46 8.17 2dlwA12 SER 5 HA -0.02 0.03 0.29 -0.75 4.49 4.04 2dlwA12 SER 5 HB2 -0.00 -0.03 -0.28 -0.04 3.95 3.59 2dlwA12 SER 5 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 2dlwA12 SER 6 H -0.02 0.08 -0.12 -0.55 8.46 7.86 2dlwA12 SER 6 HA -0.09 0.18 0.89 -0.75 4.49 4.72 2dlwA12 SER 6 HB2 0.01 0.12 -0.20 -0.04 3.95 3.83 2dlwA12 SER 6 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.80 2dlwA12 GLY 7 H -0.10 0.16 0.03 -0.55 8.43 7.97 2dlwA12 GLY 7 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 2dlwA12 GLY 7 HA3 -0.03 0.08 0.41 -0.51 4.01 3.96 2dlwA12 HIS 8 H -0.19 0.18 0.08 -0.55 8.41 7.94 2dlwA12 HIS 8 HA 0.02 0.08 0.30 -0.75 4.63 4.27 2dlwA12 HIS 8 HB2 -0.03 0.19 -0.18 -0.04 3.26 3.21 2dlwA12 HIS 8 HB3 -0.02 -0.01 0.17 -0.04 3.20 3.30 2dlwA12 HIS 8 HD2 0.10 -0.02 -0.04 -0.04 6.97 6.96 2dlwA12 HIS 8 HE1 0.03 0.05 -0.01 -0.04 7.75 7.77 2dlwA12 LYS 9 H -0.02 0.01 -0.20 -0.55 8.42 7.65 2dlwA12 LYS 9 HA -0.21 0.08 0.42 -0.75 4.32 3.86 2dlwA12 LYS 9 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 2dlwA12 LYS 9 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.69 2dlwA12 LYS 9 HG2 -0.46 0.08 -0.08 -0.04 1.46 0.96 2dlwA12 LYS 9 HG3 -0.18 0.02 0.03 -0.04 1.46 1.29 2dlwA12 LYS 9 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2dlwA12 LYS 9 HD3 0.14 -0.04 -0.03 -0.04 1.68 1.70 2dlwA12 LYS 9 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2dlwA12 LYS 9 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2dlwA12 GLU 10 H -0.37 0.12 0.25 -0.55 8.60 8.06 2dlwA12 GLU 10 HA -0.31 0.26 0.82 -0.75 4.29 4.31 2dlwA12 GLU 10 HB2 -0.17 -0.03 0.06 -0.04 2.09 1.92 2dlwA12 GLU 10 HB3 -0.22 0.05 0.05 -0.04 1.99 1.83 2dlwA12 GLU 10 HG2 -0.26 -0.03 0.10 -0.04 2.34 2.11 2dlwA12 GLU 10 HG3 -0.21 -0.06 -0.23 -0.04 2.34 1.80 2dlwA12 PHE 11 H -0.01 0.53 0.26 -0.55 8.34 8.57 2dlwA12 PHE 11 HA -0.02 0.08 0.75 -0.75 4.62 4.67 2dlwA12 PHE 11 HB2 -0.06 -0.03 -0.06 -0.04 3.15 2.95 2dlwA12 PHE 11 HB3 -0.02 -0.08 -0.03 -0.04 3.06 2.89 2dlwA12 PHE 11 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 2dlwA12 PHE 11 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 2dlwA12 PHE 11 HZ -0.04 -0.03 -0.19 -0.04 7.32 7.03 2dlwA12 ALA 12 H 0.09 0.11 0.14 -0.55 8.40 8.19 2dlwA12 ALA 12 HA 0.07 0.11 0.60 -0.75 4.34 4.36 2dlwA12 ALA 12 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2dlwA12 VAL 13 H 0.13 0.46 0.39 -0.55 8.24 8.67 2dlwA12 VAL 13 HA 0.18 0.47 0.89 -0.75 4.13 4.91 2dlwA12 VAL 13 HB 0.47 -0.13 -0.04 -0.04 2.12 2.38 2dlwA12 VAL 13 HG13 0.09 0.01 -0.50 -0.04 0.97 0.53 2dlwA12 VAL 13 HG23 0.11 0.04 -0.11 -0.04 0.95 0.95 2dlwA12 THR 14 H 0.21 0.18 0.34 -0.55 8.28 8.45 2dlwA12 THR 14 HA 0.19 0.15 1.14 -0.75 4.39 5.12 2dlwA12 THR 14 HB 0.11 -0.05 0.10 -0.04 4.32 4.44 2dlwA12 THR 14 HG23 0.09 0.02 0.09 -0.04 1.22 1.38 2dlwA12 MET 15 H 0.18 0.42 0.30 -0.55 8.47 8.81 2dlwA12 MET 15 HA 0.05 -0.00 0.46 -0.75 4.52 4.28 2dlwA12 MET 15 HB2 0.12 -0.01 0.17 -0.04 2.15 2.39 2dlwA12 MET 15 HB3 0.07 0.09 0.00 -0.04 2.03 2.15 2dlwA12 MET 15 HG2 0.28 0.02 -0.25 -0.04 2.63 2.65 2dlwA12 MET 15 HG3 0.16 -0.00 -0.43 -0.04 2.56 2.25 2dlwA12 MET 15 HE3 -0.05 0.02 -0.01 -0.04 2.10 2.02 2dlwA12 ARG 16 H -0.05 0.23 0.32 -0.55 8.46 8.40 2dlwA12 ARG 16 HA 0.01 0.18 0.82 -0.75 4.34 4.60 2dlwA12 ARG 16 HB2 -0.08 0.17 0.11 -0.04 1.90 2.07 2dlwA12 ARG 16 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.73 2dlwA12 ARG 16 HG2 0.04 0.05 -0.16 -0.04 1.67 1.56 2dlwA12 ARG 16 HG3 0.01 -0.10 -0.28 -0.04 1.67 1.25 2dlwA12 ARG 16 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 2dlwA12 ARG 16 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 2dlwA12 PRO 17 HA -0.00 0.04 0.49 -0.51 4.44 4.45 2dlwA12 PRO 17 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 2dlwA12 PRO 17 HB3 -0.00 0.05 0.11 -0.04 2.02 2.15 2dlwA12 PRO 17 HG2 -0.02 0.01 0.18 -0.04 2.03 2.16 2dlwA12 PRO 17 HG3 -0.00 0.05 0.12 -0.04 2.03 2.16 2dlwA12 PRO 17 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 2dlwA12 PRO 17 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2dlwA12 THR 18 H -0.02 0.19 0.33 -0.55 8.28 8.23 2dlwA12 THR 18 HA -0.07 0.24 0.80 -0.75 4.39 4.60 2dlwA12 THR 18 HB -0.17 -0.15 0.27 -0.04 4.32 4.23 2dlwA12 THR 18 HG23 -0.13 0.03 -0.09 -0.04 1.22 0.98 2dlwA12 GLU 19 H -0.11 0.21 0.22 -0.55 8.60 8.37 2dlwA12 GLU 19 HA -0.05 0.15 0.48 -0.75 4.29 4.11 2dlwA12 GLU 19 HB2 -0.11 -0.06 0.16 -0.04 2.09 2.04 2dlwA12 GLU 19 HB3 -0.07 0.08 0.10 -0.04 1.99 2.06 2dlwA12 GLU 19 HG2 -0.07 0.03 0.07 -0.04 2.34 2.33 2dlwA12 GLU 19 HG3 -0.05 0.06 0.07 -0.04 2.34 2.37 2dlwA12 ALA 20 H -0.16 -0.01 -0.22 -0.55 8.40 7.46 2dlwA12 ALA 20 HA -0.04 0.25 0.70 -0.75 4.34 4.50 2dlwA12 ALA 20 HB3 -0.37 0.02 -0.12 -0.04 1.41 0.90 2dlwA12 SER 21 H 0.01 -0.00 -0.10 -0.55 8.46 7.82 2dlwA12 SER 21 HA 0.18 0.04 0.33 -0.75 4.49 4.28 2dlwA12 SER 21 HB2 0.06 0.13 0.09 -0.04 3.95 4.19 2dlwA12 SER 21 HB3 0.04 0.03 0.26 -0.04 3.93 4.22 2dlwA12 GLU 22 H 0.01 0.19 -0.50 -0.55 8.60 7.76 2dlwA12 GLU 22 HA -0.02 0.05 0.36 -0.75 4.29 3.92 2dlwA12 GLU 22 HB2 -0.03 0.01 0.03 -0.04 2.09 2.05 2dlwA12 GLU 22 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.99 2dlwA12 GLU 22 HG2 -0.01 0.16 -0.02 -0.04 2.34 2.43 2dlwA12 GLU 22 HG3 -0.01 0.07 -0.18 -0.04 2.34 2.18 2dlwA12 ARG 23 H 0.04 0.16 -0.18 -0.55 8.46 7.93 2dlwA12 ARG 23 HA 0.04 0.04 0.48 -0.75 4.34 4.14 2dlwA12 ARG 23 HB2 0.03 -0.04 0.19 -0.04 1.90 2.04 2dlwA12 ARG 23 HB3 0.09 0.04 0.19 -0.04 1.80 2.08 2dlwA12 ARG 23 HG2 0.07 0.06 -0.07 -0.04 1.67 1.69 2dlwA12 ARG 23 HG3 0.04 -0.05 0.06 -0.04 1.67 1.67 2dlwA12 ARG 23 HD2 0.03 -0.06 0.06 -0.04 3.22 3.21 2dlwA12 ARG 23 HD3 0.07 0.05 0.06 -0.04 3.22 3.36 2dlwA12 CYS 24 H 0.16 0.56 0.00 -0.55 8.50 8.68 2dlwA12 CYS 24 HA 0.17 0.09 0.37 -0.75 4.58 4.45 2dlwA12 CYS 24 HB2 0.23 -0.08 -0.03 -0.04 2.97 3.05 2dlwA12 CYS 24 HB3 0.17 -0.07 -0.09 -0.04 2.97 2.94 2dlwA12 HIS 25 H 0.15 0.46 -0.42 -0.55 8.41 8.05 2dlwA12 HIS 25 HA 0.06 0.03 0.24 -0.75 4.63 4.20 2dlwA12 HIS 25 HB2 0.06 0.14 -0.29 -0.04 3.26 3.13 2dlwA12 HIS 25 HB3 0.07 0.09 0.27 -0.04 3.20 3.58 2dlwA12 HIS 25 HD2 0.05 -0.04 -0.11 -0.04 6.97 6.83 2dlwA12 HIS 25 HE1 0.03 -0.05 0.01 -0.04 7.75 7.71 2dlwA12 LEU 26 H 0.15 0.15 -0.10 -0.55 8.37 8.02 2dlwA12 LEU 26 HA 0.11 0.15 0.64 -0.75 4.35 4.50 2dlwA12 LEU 26 HB2 0.04 -0.07 0.08 -0.04 1.64 1.65 2dlwA12 LEU 26 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.42 2dlwA12 LEU 26 HG 0.07 0.08 -0.32 -0.04 1.64 1.44 2dlwA12 LEU 26 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2dlwA12 LEU 26 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 2dlwA12 ARG 27 H 0.16 0.28 0.14 -0.55 8.46 8.48 2dlwA12 ARG 27 HA 0.13 0.15 0.93 -0.75 4.34 4.79 2dlwA12 ARG 27 HB2 0.10 0.03 0.08 -0.04 1.90 2.07 2dlwA12 ARG 27 HB3 0.09 -0.02 -0.02 -0.04 1.80 1.81 2dlwA12 ARG 27 HG2 0.11 -0.01 -0.09 -0.04 1.67 1.65 2dlwA12 ARG 27 HG3 0.20 -0.01 -0.56 -0.04 1.67 1.26 2dlwA12 ARG 27 HD2 0.24 0.00 -0.10 -0.04 3.22 3.33 2dlwA12 ARG 27 HD3 0.20 0.06 -0.06 -0.04 3.22 3.37 2dlwA12 GLY 28 H 0.11 0.20 0.17 -0.55 8.43 8.37 2dlwA12 GLY 28 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 2dlwA12 GLY 28 HA3 0.07 0.22 1.00 -0.51 4.01 4.79 2dlwA12 SER 29 H 0.02 0.26 0.20 -0.55 8.46 8.40 2dlwA12 SER 29 HA 0.21 0.01 1.07 -0.75 4.49 5.02 2dlwA12 SER 29 HB2 0.10 0.16 0.10 -0.04 3.95 4.27 2dlwA12 SER 29 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.89 2dlwA12 TYR 30 H 0.37 0.21 0.22 -0.55 8.29 8.54 2dlwA12 TYR 30 HA 0.08 0.38 1.04 -0.75 4.56 5.31 2dlwA12 TYR 30 HB2 0.26 -0.10 -0.06 -0.04 3.06 3.12 2dlwA12 TYR 30 HB3 0.15 0.03 0.00 -0.04 2.98 3.12 2dlwA12 TYR 30 HD2 0.05 -0.07 -0.27 -0.04 7.15 6.82 2dlwA12 TYR 30 HE2 -0.08 -0.07 -0.14 -0.04 6.85 6.53 2dlwA12 THR 31 H 0.23 0.47 0.21 -0.55 8.28 8.64 2dlwA12 THR 31 HA 0.10 0.12 0.93 -0.75 4.39 4.78 2dlwA12 THR 31 HB 0.17 -0.11 0.11 -0.04 4.32 4.44 2dlwA12 THR 31 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 2dlwA12 LEU 32 H 0.08 0.52 0.30 -0.55 8.37 8.72 2dlwA12 LEU 32 HA 0.06 0.19 0.92 -0.75 4.35 4.78 2dlwA12 LEU 32 HB2 -0.15 0.02 0.01 -0.04 1.64 1.48 2dlwA12 LEU 32 HB3 0.09 -0.06 0.02 -0.04 1.64 1.64 2dlwA12 LEU 32 HG -0.30 -0.09 -0.10 -0.04 1.64 1.11 2dlwA12 LEU 32 HD13 0.07 0.02 -0.00 -0.04 0.93 0.98 2dlwA12 LEU 32 HD23 -0.88 0.01 -0.11 -0.04 0.89 -0.13 2dlwA12 ARG 33 H 0.16 0.62 0.39 -0.55 8.46 9.08 2dlwA12 ARG 33 HA 0.22 0.23 0.61 -0.75 4.34 4.65 2dlwA12 ARG 33 HB2 0.27 -0.13 -0.34 -0.04 1.90 1.66 2dlwA12 ARG 33 HB3 0.21 -0.04 -0.09 -0.04 1.80 1.84 2dlwA12 ARG 33 HG2 0.03 0.16 -0.05 -0.04 1.67 1.77 2dlwA12 ARG 33 HG3 0.19 -0.10 -0.66 -0.04 1.67 1.06 2dlwA12 ARG 33 HD2 0.38 -0.07 -0.20 -0.04 3.22 3.29 2dlwA12 ARG 33 HD3 0.02 0.14 -0.19 -0.04 3.22 3.15 2dlwA12 ALA 34 H 0.17 0.25 0.04 -0.55 8.40 8.31 2dlwA12 ALA 34 HA 0.20 -0.00 1.05 -0.75 4.34 4.83 2dlwA12 ALA 34 HB3 0.14 0.04 0.01 -0.04 1.41 1.56 2dlwA12 GLY 35 H 0.08 0.19 0.07 -0.55 8.43 8.22 2dlwA12 GLY 35 HA2 0.07 0.09 0.55 -0.51 4.01 4.21 2dlwA12 GLY 35 HA3 0.02 -0.01 0.21 -0.51 4.01 3.72 2dlwA12 GLU 36 H -0.00 0.11 0.07 -0.55 8.60 8.24 2dlwA12 GLU 36 HA 0.02 0.10 0.58 -0.75 4.29 4.24 2dlwA12 GLU 36 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.17 2dlwA12 GLU 36 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2dlwA12 GLU 36 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 2dlwA12 GLU 36 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2dlwA12 SER 37 H 0.11 0.23 0.20 -0.55 8.46 8.45 2dlwA12 SER 37 HA 0.20 0.02 0.28 -0.75 4.49 4.24 2dlwA12 SER 37 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 2dlwA12 SER 37 HB3 0.03 0.02 -0.10 -0.04 3.93 3.84 2dlwA12 ALA 38 H -0.33 0.32 -0.64 -0.55 8.40 7.21 2dlwA12 ALA 38 HA -1.20 -0.20 0.50 -0.75 4.34 2.68 2dlwA12 ALA 38 HB3 -0.31 0.07 -0.27 -0.04 1.41 0.87 2dlwA12 LEU 39 H -0.30 0.66 0.05 -0.55 8.37 8.23 2dlwA12 LEU 39 HA 0.21 0.09 0.76 -0.75 4.35 4.66 2dlwA12 LEU 39 HB2 0.28 0.07 0.16 -0.04 1.64 2.11 2dlwA12 LEU 39 HB3 0.26 -0.28 0.15 -0.04 1.64 1.73 2dlwA12 LEU 39 HG 0.28 0.15 0.20 -0.04 1.64 2.23 2dlwA12 LEU 39 HD13 0.33 -0.02 -0.04 -0.04 0.93 1.17 2dlwA12 LEU 39 HD23 0.41 -0.01 -0.19 -0.04 0.89 1.06 2dlwA12 GLU 40 H 0.14 0.73 0.08 -0.55 8.60 9.00 2dlwA12 GLU 40 HA -0.07 0.14 0.82 -0.75 4.29 4.43 2dlwA12 GLU 40 HB2 0.17 -0.14 -0.45 -0.04 2.09 1.63 2dlwA12 GLU 40 HB3 0.21 0.03 -0.22 -0.04 1.99 1.97 2dlwA12 GLU 40 HG2 -0.03 0.07 -0.15 -0.04 2.34 2.19 2dlwA12 GLU 40 HG3 0.06 -0.09 -0.30 -0.04 2.34 1.97 2dlwA12 LEU 41 H -0.11 0.10 -0.02 -0.55 8.37 7.79 2dlwA12 LEU 41 HA 0.20 0.35 0.69 -0.75 4.35 4.84 2dlwA12 LEU 41 HB2 0.09 0.05 -0.32 -0.04 1.64 1.41 2dlwA12 LEU 41 HB3 -0.12 -0.20 -0.04 -0.04 1.64 1.24 2dlwA12 LEU 41 HG 0.23 0.12 -0.21 -0.04 1.64 1.74 2dlwA12 LEU 41 HD13 0.27 -0.04 -0.14 -0.04 0.93 0.98 2dlwA12 LEU 41 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.80 2dlwA12 TRP 42 H 0.50 0.25 0.00 -0.55 7.97 8.17 2dlwA12 TRP 42 HA -0.02 0.03 0.47 -0.75 4.62 4.35 2dlwA12 TRP 42 HB2 -0.02 0.02 0.01 -0.04 3.23 3.20 2dlwA12 TRP 42 HB3 -0.04 0.09 -0.13 -0.04 3.23 3.11 2dlwA12 TRP 42 HD1 -0.01 -0.06 -0.24 -0.04 7.22 6.87 2dlwA12 TRP 42 HE1 -0.03 -0.01 -0.17 -0.04 10.20 9.96 2dlwA12 TRP 42 HE3 -0.05 0.08 -0.15 -0.04 7.59 7.43 2dlwA12 TRP 42 HZ2 -0.09 -0.01 -0.07 -0.04 7.44 7.22 2dlwA12 TRP 42 HZ3 -0.05 0.16 -0.16 -0.04 7.13 7.04 2dlwA12 TRP 42 HH2 -0.07 0.01 -0.06 -0.04 7.19 7.03 2dlwA12 GLY 43 H 0.04 0.14 0.19 -0.55 8.43 8.26 2dlwA12 GLY 43 HA2 0.17 0.03 0.34 -0.51 4.01 4.05 2dlwA12 GLY 43 HA3 0.01 -0.02 0.43 -0.51 4.01 3.92 2dlwA12 GLY 44 H -0.01 0.09 -0.03 -0.55 8.43 7.94 2dlwA12 GLY 44 HA2 -0.10 0.11 0.55 -0.51 4.01 4.06 2dlwA12 GLY 44 HA3 -0.17 0.04 0.36 -0.51 4.01 3.72 2dlwA12 PRO 45 HA -0.02 0.07 0.43 -0.51 4.44 4.41 2dlwA12 PRO 45 HB2 -0.01 0.15 0.01 -0.04 2.28 2.39 2dlwA12 PRO 45 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2dlwA12 PRO 45 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.96 2dlwA12 PRO 45 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2dlwA12 PRO 45 HD2 -0.06 -0.06 0.19 -0.04 3.68 3.71 2dlwA12 PRO 45 HD3 -0.08 0.17 0.14 -0.04 3.65 3.85 2dlwA12 GLU 46 H -0.00 0.08 0.13 -0.55 8.60 8.27 2dlwA12 GLU 46 HA 0.07 0.34 0.45 -0.75 4.29 4.39 2dlwA12 GLU 46 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 2dlwA12 GLU 46 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2dlwA12 GLU 46 HG2 -0.01 -0.07 0.13 -0.04 2.34 2.35 2dlwA12 GLU 46 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 2dlwA12 PRO 47 HA 0.07 0.05 0.39 -0.51 4.44 4.44 2dlwA12 PRO 47 HB2 0.10 0.16 0.03 -0.04 2.28 2.53 2dlwA12 PRO 47 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2dlwA12 PRO 47 HG2 0.03 -0.07 0.13 -0.04 2.03 2.08 2dlwA12 PRO 47 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2dlwA12 PRO 47 HD2 0.01 0.11 0.29 -0.04 3.68 4.05 2dlwA12 PRO 47 HD3 0.02 0.09 0.21 -0.04 3.65 3.92 2dlwA12 GLY 48 H 0.05 0.09 0.01 -0.55 8.43 8.03 2dlwA12 GLY 48 HA2 0.04 -0.02 0.34 -0.51 4.01 3.86 2dlwA12 GLY 48 HA3 0.24 0.23 0.67 -0.51 4.01 4.63 2dlwA12 THR 49 H -0.14 0.16 0.21 -0.55 8.28 7.97 2dlwA12 THR 49 HA -0.86 0.13 0.53 -0.75 4.39 3.43 2dlwA12 THR 49 HB -0.21 0.13 -0.19 -0.04 4.32 4.01 2dlwA12 THR 49 HG23 -0.15 -0.01 -0.18 -0.04 1.22 0.84 2dlwA12 GLN 50 H -0.72 0.19 0.08 -0.55 8.47 7.47 2dlwA12 GLN 50 HA -0.41 0.22 0.57 -0.75 4.36 3.99 2dlwA12 GLN 50 HB2 -0.31 -0.03 0.05 -0.04 2.15 1.82 2dlwA12 GLN 50 HB3 -0.54 -0.04 0.02 -0.04 2.02 1.41 2dlwA12 GLN 50 HG2 -0.44 -0.01 0.14 -0.04 2.40 2.05 2dlwA12 GLN 50 HG3 -0.28 0.08 0.16 -0.04 2.39 2.31 2dlwA12 GLN 50 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.82 2dlwA12 GLN 50 HE22 -0.19 0.02 0.00 -0.04 7.69 7.49 2dlwA12 LEU 51 H -0.20 0.20 0.39 -0.55 8.37 8.21 2dlwA12 LEU 51 HA -0.15 0.26 0.94 -0.75 4.35 4.65 2dlwA12 LEU 51 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 2dlwA12 LEU 51 HB3 -0.07 0.04 -0.00 -0.04 1.64 1.56 2dlwA12 LEU 51 HG -0.13 0.14 0.21 -0.04 1.64 1.83 2dlwA12 LEU 51 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.82 2dlwA12 LEU 51 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.82 2dlwA12 TYR 52 H -0.15 0.04 0.21 -0.55 8.29 7.84 2dlwA12 TYR 52 HA -0.56 0.20 0.68 -0.75 4.56 4.13 2dlwA12 TYR 52 HB2 -0.38 0.02 0.07 -0.04 3.06 2.73 2dlwA12 TYR 52 HB3 -1.18 -0.01 0.03 -0.04 2.98 1.78 2dlwA12 TYR 52 HD2 0.05 -0.05 -0.23 -0.04 7.15 6.87 2dlwA12 TYR 52 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 2dlwA12 ASP 53 H -0.42 -0.05 -0.43 -0.55 8.40 6.95 2dlwA12 ASP 53 HA -0.47 -0.01 0.20 -0.75 4.63 3.60 2dlwA12 ASP 53 HB2 -0.26 0.02 -0.10 -0.04 2.71 2.34 2dlwA12 ASP 53 HB3 -0.25 -0.19 0.14 -0.04 2.70 2.35 2dlwA12 TRP 54 H -0.10 0.06 0.17 -0.55 7.97 7.55 2dlwA12 TRP 54 HA -0.16 0.26 0.87 -0.75 4.62 4.84 2dlwA12 TRP 54 HB2 -0.26 -0.10 0.09 -0.04 3.23 2.92 2dlwA12 TRP 54 HB3 -0.11 0.05 -0.02 -0.04 3.23 3.10 2dlwA12 TRP 54 HD1 -0.03 -0.05 -0.04 -0.04 7.22 7.05 2dlwA12 TRP 54 HE1 -0.17 -0.12 -0.04 -0.04 10.20 9.82 2dlwA12 TRP 54 HE3 -0.13 -0.12 -0.02 -0.04 7.59 7.28 2dlwA12 TRP 54 HZ2 -0.13 -0.04 -0.04 -0.04 7.44 7.19 2dlwA12 TRP 54 HZ3 0.48 -0.04 -0.14 -0.04 7.13 7.40 2dlwA12 TRP 54 HH2 0.38 -0.02 -0.10 -0.04 7.19 7.40 2dlwA12 PRO 55 HA -0.42 0.04 0.60 -0.51 4.44 4.15 2dlwA12 PRO 55 HB2 -0.35 -0.03 0.06 -0.04 2.28 1.91 2dlwA12 PRO 55 HB3 -0.38 0.11 0.12 -0.04 2.02 1.84 2dlwA12 PRO 55 HG2 -0.72 -0.02 0.14 -0.04 2.03 1.39 2dlwA12 PRO 55 HG3 -0.83 0.10 0.08 -0.04 2.03 1.34 2dlwA12 PRO 55 HD2 -0.05 0.07 0.22 -0.04 3.68 3.87 2dlwA12 PRO 55 HD3 -0.25 0.30 0.16 -0.04 3.65 3.82 2dlwA12 TYR 56 H -0.84 0.14 0.12 -0.55 8.29 7.17 2dlwA12 TYR 56 HA -0.11 0.03 0.28 -0.75 4.56 4.02 2dlwA12 TYR 56 HB2 0.00 -0.00 0.02 -0.04 3.06 3.04 2dlwA12 TYR 56 HB3 -0.16 0.06 -0.03 -0.04 2.98 2.81 2dlwA12 TYR 56 HD2 -0.11 0.04 -0.06 -0.04 7.15 6.97 2dlwA12 TYR 56 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 2dlwA12 ARG 57 H 0.15 0.11 -0.18 -0.55 8.46 7.99 2dlwA12 ARG 57 HA 0.20 0.05 0.26 -0.75 4.34 4.10 2dlwA12 ARG 57 HB2 0.25 0.04 -0.05 -0.04 1.90 2.10 2dlwA12 ARG 57 HB3 0.15 -0.00 0.07 -0.04 1.80 1.98 2dlwA12 ARG 57 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 2dlwA12 ARG 57 HG3 0.21 -0.10 -0.14 -0.04 1.67 1.59 2dlwA12 ARG 57 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 2dlwA12 ARG 57 HD3 0.42 0.02 -0.08 -0.04 3.22 3.55 2dlwA12 PHE 58 H 0.36 0.27 -0.61 -0.55 8.34 7.81 2dlwA12 PHE 58 HA 0.06 0.03 0.53 -0.75 4.62 4.48 2dlwA12 PHE 58 HB2 0.06 0.16 0.15 -0.04 3.15 3.47 2dlwA12 PHE 58 HB3 0.06 -0.03 0.01 -0.04 3.06 3.06 2dlwA12 PHE 58 HD2 0.04 -0.09 -0.13 -0.04 7.28 7.06 2dlwA12 PHE 58 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.31 2dlwA12 PHE 58 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2dlwA12 LEU 59 H 0.23 0.23 0.02 -0.55 8.37 8.31 2dlwA12 LEU 59 HA 0.16 0.05 0.39 -0.75 4.35 4.20 2dlwA12 LEU 59 HB2 0.16 0.07 0.13 -0.04 1.64 1.96 2dlwA12 LEU 59 HB3 0.25 -0.11 -0.09 -0.04 1.64 1.65 2dlwA12 LEU 59 HG 0.08 0.04 -0.25 -0.04 1.64 1.46 2dlwA12 LEU 59 HD13 -0.16 -0.05 -0.11 -0.04 0.93 0.56 2dlwA12 LEU 59 HD23 -0.08 -0.04 -0.15 -0.04 0.89 0.58 2dlwA12 ARG 60 H 0.12 0.09 0.19 -0.55 8.46 8.31 2dlwA12 ARG 60 HA 0.09 0.14 0.39 -0.75 4.34 4.21 2dlwA12 ARG 60 HB2 0.05 -0.16 0.14 -0.04 1.90 1.89 2dlwA12 ARG 60 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 2dlwA12 ARG 60 HG2 0.03 0.08 0.10 -0.04 1.67 1.84 2dlwA12 ARG 60 HG3 0.05 0.06 0.14 -0.04 1.67 1.88 2dlwA12 ARG 60 HD2 0.01 -0.15 0.04 -0.04 3.22 3.07 2dlwA12 ARG 60 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 2dlwA12 ARG 61 H 0.15 0.10 -0.01 -0.55 8.46 8.15 2dlwA12 ARG 61 HA -0.03 0.21 0.58 -0.75 4.34 4.34 2dlwA12 ARG 61 HB2 -0.09 0.03 0.07 -0.04 1.90 1.87 2dlwA12 ARG 61 HB3 -0.02 0.09 -0.25 -0.04 1.80 1.58 2dlwA12 ARG 61 HG2 0.01 -0.09 -0.07 -0.04 1.67 1.47 2dlwA12 ARG 61 HG3 -0.01 -0.04 -0.35 -0.04 1.67 1.23 2dlwA12 ARG 61 HD2 -0.06 0.06 -0.10 -0.04 3.22 3.08 2dlwA12 ARG 61 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.07 2dlwA12 PHE 62 H -0.45 0.32 0.18 -0.55 8.34 7.83 2dlwA12 PHE 62 HA -0.02 0.03 0.66 -0.75 4.62 4.54 2dlwA12 PHE 62 HB2 0.10 -0.02 0.18 -0.04 3.15 3.37 2dlwA12 PHE 62 HB3 0.14 -0.02 0.01 -0.04 3.06 3.16 2dlwA12 PHE 62 HD2 0.24 -0.02 -0.33 -0.04 7.28 7.12 2dlwA12 PHE 62 HE2 0.14 0.11 -0.14 -0.04 7.38 7.45 2dlwA12 PHE 62 HZ 0.06 0.03 -0.12 -0.04 7.32 7.25 2dlwA12 GLY 63 H -0.02 0.41 0.23 -0.55 8.43 8.49 2dlwA12 GLY 63 HA2 -0.72 -0.07 0.40 -0.51 4.01 3.11 2dlwA12 GLY 63 HA3 -0.50 0.24 0.80 -0.51 4.01 4.05 2dlwA12 ARG 64 H -0.48 0.09 0.15 -0.55 8.46 7.67 2dlwA12 ARG 64 HA -0.09 0.12 0.76 -0.75 4.34 4.37 2dlwA12 ARG 64 HB2 0.08 0.05 -0.08 -0.04 1.90 1.91 2dlwA12 ARG 64 HB3 0.27 -0.11 -0.03 -0.04 1.80 1.89 2dlwA12 ARG 64 HG2 0.19 -0.08 -0.23 -0.04 1.67 1.52 2dlwA12 ARG 64 HG3 -0.09 -0.01 0.10 -0.04 1.67 1.62 2dlwA12 ARG 64 HD2 0.07 0.03 -0.10 -0.04 3.22 3.18 2dlwA12 ARG 64 HD3 -0.01 0.15 -0.61 -0.04 3.22 2.70 2dlwA12 ASP 65 H -0.05 0.24 0.15 -0.55 8.40 8.20 2dlwA12 ASP 65 HA -0.07 0.22 0.79 -0.75 4.63 4.81 2dlwA12 ASP 65 HB2 -0.07 0.04 0.00 -0.04 2.71 2.64 2dlwA12 ASP 65 HB3 -0.04 -0.08 0.17 -0.04 2.70 2.70 2dlwA12 LYS 66 H -0.01 0.17 0.10 -0.55 8.42 8.13 2dlwA12 LYS 66 HA 0.01 0.15 0.79 -0.75 4.32 4.51 2dlwA12 LYS 66 HB2 0.01 0.03 0.03 -0.04 1.87 1.89 2dlwA12 LYS 66 HB3 -0.00 0.09 -0.12 -0.04 1.79 1.71 2dlwA12 LYS 66 HG2 -0.01 -0.09 0.12 -0.04 1.46 1.44 2dlwA12 LYS 66 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 2dlwA12 LYS 66 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.61 2dlwA12 LYS 66 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2dlwA12 LYS 66 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dlwA12 LYS 66 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dlwA12 VAL 67 H 0.03 0.19 0.08 -0.55 8.24 7.99 2dlwA12 VAL 67 HA 0.05 -0.01 0.39 -0.75 4.13 3.81 2dlwA12 VAL 67 HB 0.04 0.01 0.30 -0.04 2.12 2.43 2dlwA12 VAL 67 HG13 0.03 -0.01 0.06 -0.04 0.97 1.01 2dlwA12 VAL 67 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.70 2dlwA12 THR 68 H 0.06 -0.04 -0.58 -0.55 8.28 7.17 2dlwA12 THR 68 HA 0.12 0.19 0.85 -0.75 4.39 4.79 2dlwA12 THR 68 HB 0.02 -0.18 0.01 -0.04 4.32 4.13 2dlwA12 THR 68 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 2dlwA12 PHE 69 H 0.28 0.42 0.27 -0.55 8.34 8.76 2dlwA12 PHE 69 HA 0.07 0.08 0.74 -0.75 4.62 4.75 2dlwA12 PHE 69 HB2 0.10 -0.08 0.03 -0.04 3.15 3.15 2dlwA12 PHE 69 HB3 0.26 0.03 0.05 -0.04 3.06 3.35 2dlwA12 PHE 69 HD2 0.28 -0.01 -0.09 -0.04 7.28 7.42 2dlwA12 PHE 69 HE2 0.48 -0.01 -0.10 -0.04 7.38 7.71 2dlwA12 PHE 69 HZ 0.26 0.04 -0.12 -0.04 7.32 7.46 2dlwA12 SER 70 H -0.96 0.21 0.10 -0.55 8.46 7.27 2dlwA12 SER 70 HA -0.54 0.30 0.46 -0.75 4.49 3.96 2dlwA12 SER 70 HB2 -0.30 -0.05 -0.05 -0.04 3.95 3.51 2dlwA12 SER 70 HB3 -0.22 0.08 -0.19 -0.04 3.93 3.56 2dlwA12 PHE 71 H -0.64 0.22 0.19 -0.55 8.34 7.56 2dlwA12 PHE 71 HA -0.08 0.11 0.58 -0.75 4.62 4.49 2dlwA12 PHE 71 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 2dlwA12 PHE 71 HB3 -0.11 0.07 0.00 -0.04 3.06 2.99 2dlwA12 PHE 71 HD2 -0.11 -0.02 -0.45 -0.04 7.28 6.67 2dlwA12 PHE 71 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.18 2dlwA12 PHE 71 HZ -0.72 0.04 -0.09 -0.04 7.32 6.51 2dlwA12 GLU 72 H 0.27 0.54 0.27 -0.55 8.60 9.13 2dlwA12 GLU 72 HA 0.01 0.13 1.00 -0.75 4.29 4.67 2dlwA12 GLU 72 HB2 -0.00 0.03 -0.04 -0.04 2.09 2.03 2dlwA12 GLU 72 HB3 0.08 0.03 0.23 -0.04 1.99 2.29 2dlwA12 GLU 72 HG2 -0.00 0.10 0.00 -0.04 2.34 2.39 2dlwA12 GLU 72 HG3 0.03 -0.06 -0.18 -0.04 2.34 2.08 2dlwA12 ALA 73 H 0.02 0.29 0.18 -0.55 8.40 8.35 2dlwA12 ALA 73 HA -0.03 0.14 0.40 -0.75 4.34 4.09 2dlwA12 ALA 73 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2dlwA12 GLY 74 H 0.02 -0.03 -0.08 -0.55 8.43 7.80 2dlwA12 GLY 74 HA2 0.02 0.02 0.26 -0.51 4.01 3.81 2dlwA12 GLY 74 HA3 0.06 0.31 0.57 -0.51 4.01 4.43 2dlwA12 ARG 75 H 0.03 -0.09 -0.07 -0.55 8.46 7.78 2dlwA12 ARG 75 HA 0.05 -0.01 0.13 -0.75 4.34 3.75 2dlwA12 ARG 75 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2dlwA12 ARG 75 HB3 0.01 -0.12 -0.06 -0.04 1.80 1.58 2dlwA12 ARG 75 HG2 0.01 -0.08 -0.36 -0.04 1.67 1.19 2dlwA12 ARG 75 HG3 0.02 0.23 0.06 -0.04 1.67 1.95 2dlwA12 ARG 75 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2dlwA12 ARG 75 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2dlwA12 ARG 76 H 0.11 -0.08 -0.69 -0.55 8.46 7.25 2dlwA12 ARG 76 HA 0.10 0.20 0.71 -0.75 4.34 4.60 2dlwA12 ARG 76 HB2 0.27 0.02 0.02 -0.04 1.90 2.16 2dlwA12 ARG 76 HB3 0.42 -0.04 -0.05 -0.04 1.80 2.09 2dlwA12 ARG 76 HG2 0.06 0.21 -0.14 -0.04 1.67 1.76 2dlwA12 ARG 76 HG3 0.13 0.05 0.02 -0.04 1.67 1.83 2dlwA12 ARG 76 HD2 -0.33 0.01 0.02 -0.04 3.22 2.88 2dlwA12 ARG 76 HD3 0.00 -0.06 0.02 -0.04 3.22 3.13 2dlwA12 CYS 77 H 0.19 -0.05 -0.05 -0.55 8.50 8.05 2dlwA12 CYS 77 HA 0.11 0.21 0.62 -0.75 4.58 4.77 2dlwA12 CYS 77 HB2 0.39 -0.04 0.05 -0.04 2.97 3.33 2dlwA12 CYS 77 HB3 0.17 -0.11 0.00 -0.04 2.97 2.98 2dlwA12 VAL 78 H 0.03 0.19 0.12 -0.55 8.24 8.03 2dlwA12 VAL 78 HA 0.05 0.12 0.31 -0.75 4.13 3.85 2dlwA12 VAL 78 HB 0.03 0.06 -0.01 -0.04 2.12 2.15 2dlwA12 VAL 78 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 2dlwA12 VAL 78 HG23 -0.03 -0.04 0.01 -0.04 0.95 0.86 2dlwA12 SER 79 H -0.03 0.02 -0.26 -0.55 8.46 7.65 2dlwA12 SER 79 HA -0.03 0.05 0.25 -0.75 4.49 4.00 2dlwA12 SER 79 HB2 -0.34 -0.01 0.03 -0.04 3.95 3.59 2dlwA12 SER 79 HB3 0.22 -0.04 -0.08 -0.04 3.93 3.98 2dlwA12 GLY 80 H 0.12 0.14 -0.84 -0.55 8.43 7.31 2dlwA12 GLY 80 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 2dlwA12 GLY 80 HA3 0.11 0.22 0.82 -0.51 4.01 4.65 2dlwA12 GLU 81 H 0.03 0.18 0.13 -0.55 8.60 8.39 2dlwA12 GLU 81 HA -0.01 -0.16 0.58 -0.75 4.29 3.94 2dlwA12 GLU 81 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 2dlwA12 GLU 81 HB3 -0.00 0.03 0.13 -0.04 1.99 2.11 2dlwA12 GLU 81 HG2 -0.00 0.04 0.13 -0.04 2.34 2.47 2dlwA12 GLU 81 HG3 -0.04 0.01 0.01 -0.04 2.34 2.27 2dlwA12 GLY 82 H -0.16 -0.04 0.23 -0.55 8.43 7.92 2dlwA12 GLY 82 HA2 -0.24 0.01 0.35 -0.51 4.01 3.62 2dlwA12 GLY 82 HA3 -0.40 0.20 0.69 -0.51 4.01 3.99 2dlwA12 ASN 83 H -0.34 0.12 0.18 -0.55 8.53 7.94 2dlwA12 ASN 83 HA -0.42 0.39 0.94 -0.75 4.76 4.92 2dlwA12 ASN 83 HB2 -0.28 0.03 0.04 -0.04 2.88 2.63 2dlwA12 ASN 83 HB3 -0.22 -0.01 0.09 -0.04 2.79 2.61 2dlwA12 ASN 83 HD21 -0.20 0.04 -0.07 -0.04 7.03 6.77 2dlwA12 ASN 83 HD22 -0.16 0.02 0.03 -0.04 7.74 7.58 2dlwA12 PHE 84 H -0.63 0.27 0.21 -0.55 8.34 7.64 2dlwA12 PHE 84 HA -0.37 0.09 0.80 -0.75 4.62 4.39 2dlwA12 PHE 84 HB2 -0.82 -0.03 0.12 -0.04 3.15 2.38 2dlwA12 PHE 84 HB3 -0.58 0.07 -0.05 -0.04 3.06 2.46 2dlwA12 PHE 84 HD2 -0.27 -0.02 -0.05 -0.04 7.28 6.89 2dlwA12 PHE 84 HE2 -0.09 -0.02 -0.20 -0.04 7.38 7.03 2dlwA12 PHE 84 HZ -0.01 0.19 -0.31 -0.04 7.32 7.15 2dlwA12 GLU 85 H -0.25 0.17 0.13 -0.55 8.60 8.11 2dlwA12 GLU 85 HA -0.23 0.28 0.73 -0.75 4.29 4.32 2dlwA12 GLU 85 HB2 -0.12 -0.02 0.08 -0.04 2.09 1.98 2dlwA12 GLU 85 HB3 -0.07 0.04 -0.02 -0.04 1.99 1.90 2dlwA12 GLU 85 HG2 -0.17 -0.01 -0.07 -0.04 2.34 2.05 2dlwA12 GLU 85 HG3 -0.16 -0.00 -0.02 -0.04 2.34 2.11 2dlwA12 PHE 86 H 0.12 0.65 0.33 -0.55 8.34 8.88 2dlwA12 PHE 86 HA 0.11 0.27 0.96 -0.75 4.62 5.20 2dlwA12 PHE 86 HB2 0.28 -0.10 0.06 -0.04 3.15 3.35 2dlwA12 PHE 86 HB3 0.19 -0.01 -0.12 -0.04 3.06 3.08 2dlwA12 PHE 86 HD2 0.27 -0.04 -0.21 -0.04 7.28 7.27 2dlwA12 PHE 86 HE2 0.31 -0.01 -0.18 -0.04 7.38 7.46 2dlwA12 PHE 86 HZ 0.45 0.00 -0.16 -0.04 7.32 7.57 2dlwA12 GLU 87 H 0.23 0.43 0.27 -0.55 8.60 8.99 2dlwA12 GLU 87 HA 0.12 0.14 0.75 -0.75 4.29 4.54 2dlwA12 GLU 87 HB2 0.13 -0.04 0.32 -0.04 2.09 2.45 2dlwA12 GLU 87 HB3 0.10 0.02 0.10 -0.04 1.99 2.17 2dlwA12 GLU 87 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2dlwA12 GLU 87 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.31 2dlwA12 THR 88 H 0.12 0.44 0.41 -0.55 8.28 8.70 2dlwA12 THR 88 HA 0.09 0.14 0.58 -0.75 4.39 4.45 2dlwA12 THR 88 HB 0.13 0.30 -0.17 -0.04 4.32 4.54 2dlwA12 THR 88 HG23 0.10 -0.02 -0.27 -0.04 1.22 0.99 2dlwA12 ARG 89 H 0.07 0.17 0.21 -0.55 8.46 8.36 2dlwA12 ARG 89 HA 0.05 0.28 0.89 -0.75 4.34 4.81 2dlwA12 ARG 89 HB2 0.05 0.05 0.12 -0.04 1.90 2.07 2dlwA12 ARG 89 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 2dlwA12 ARG 89 HG2 0.04 0.04 0.14 -0.04 1.67 1.85 2dlwA12 ARG 89 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 2dlwA12 ARG 89 HD2 0.04 -0.07 -0.07 -0.04 3.22 3.08 2dlwA12 ARG 89 HD3 0.03 0.02 0.06 -0.04 3.22 3.29 2dlwA12 GLN 90 H 0.06 0.11 0.09 -0.55 8.47 8.18 2dlwA12 GLN 90 HA 0.02 0.17 0.51 -0.75 4.36 4.31 2dlwA12 GLN 90 HB2 0.11 0.04 0.06 -0.04 2.15 2.32 2dlwA12 GLN 90 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 2dlwA12 GLN 90 HG2 0.10 0.04 0.05 -0.04 2.40 2.55 2dlwA12 GLN 90 HG3 0.08 -0.04 0.02 -0.04 2.39 2.41 2dlwA12 GLN 90 HE21 0.25 -0.03 0.02 -0.04 6.97 7.17 2dlwA12 GLN 90 HE22 0.14 0.08 0.04 -0.04 7.69 7.91 2dlwA12 GLY 91 H 0.02 0.15 -1.15 -0.55 8.43 6.90 2dlwA12 GLY 91 HA2 -0.07 0.05 0.12 -0.51 4.01 3.60 2dlwA12 GLY 91 HA3 0.10 0.09 -0.03 -0.51 4.01 3.66 2dlwA12 ASN 92 H 0.04 0.19 -0.46 -0.55 8.53 7.75 2dlwA12 ASN 92 HA 0.21 0.03 0.32 -0.75 4.76 4.57 2dlwA12 ASN 92 HB2 0.07 0.03 0.07 -0.04 2.88 3.00 2dlwA12 ASN 92 HB3 0.04 0.02 0.02 -0.04 2.79 2.83 2dlwA12 ASN 92 HD21 0.07 0.00 0.01 -0.04 7.03 7.07 2dlwA12 ASN 92 HD22 0.09 0.05 -0.01 -0.04 7.74 7.83 2dlwA12 GLU 93 H -0.07 0.23 -0.11 -0.55 8.60 8.11 2dlwA12 GLU 93 HA -0.06 0.03 0.34 -0.75 4.29 3.85 2dlwA12 GLU 93 HB2 -0.29 0.13 0.12 -0.04 2.09 2.00 2dlwA12 GLU 93 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.88 2dlwA12 GLU 93 HG2 0.12 0.02 0.04 -0.04 2.34 2.47 2dlwA12 GLU 93 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 2dlwA12 ILE 94 H -0.54 0.32 -0.33 -0.55 8.25 7.15 2dlwA12 ILE 94 HA -0.48 0.05 0.31 -0.75 4.18 3.30 2dlwA12 ILE 94 HB -0.95 0.10 0.05 -0.04 1.89 1.06 2dlwA12 ILE 94 HG12 -1.10 0.05 -0.16 -0.04 1.49 0.23 2dlwA12 ILE 94 HG13 -1.30 -0.00 -0.16 -0.04 1.21 -0.29 2dlwA12 ILE 94 HG23 -1.15 -0.01 -0.15 -0.04 0.93 -0.42 2dlwA12 ILE 94 HD13 -0.41 -0.03 -0.20 -0.04 0.88 0.20 2dlwA12 PHE 95 H 0.02 0.55 -0.08 -0.55 8.34 8.28 2dlwA12 PHE 95 HA 0.37 0.00 0.41 -0.75 4.62 4.65 2dlwA12 PHE 95 HB2 0.44 -0.12 0.12 -0.04 3.15 3.54 2dlwA12 PHE 95 HB3 0.13 0.14 0.21 -0.04 3.06 3.49 2dlwA12 PHE 95 HD2 0.26 -0.02 0.04 -0.04 7.28 7.51 2dlwA12 PHE 95 HE2 0.06 0.04 -0.03 -0.04 7.38 7.41 2dlwA12 PHE 95 HZ 0.00 0.05 -0.00 -0.04 7.32 7.33 2dlwA12 LEU 96 H -0.07 0.75 -0.06 -0.55 8.37 8.45 2dlwA12 LEU 96 HA -0.48 0.02 0.44 -0.75 4.35 3.58 2dlwA12 LEU 96 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 2dlwA12 LEU 96 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.47 2dlwA12 LEU 96 HG -0.07 0.12 0.02 -0.04 1.64 1.68 2dlwA12 LEU 96 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 2dlwA12 LEU 96 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.70 2dlwA12 ALA 97 H -0.11 0.63 -0.17 -0.55 8.40 8.21 2dlwA12 ALA 97 HA -0.05 0.00 0.39 -0.75 4.34 3.94 2dlwA12 ALA 97 HB3 -0.01 0.04 0.09 -0.04 1.41 1.50 2dlwA12 LEU 98 H -0.12 0.45 -0.25 -0.55 8.37 7.91 2dlwA12 LEU 98 HA -0.60 0.02 0.42 -0.75 4.35 3.44 2dlwA12 LEU 98 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 2dlwA12 LEU 98 HB3 -0.69 -0.02 -0.05 -0.04 1.64 0.84 2dlwA12 LEU 98 HG -0.60 -0.05 -0.02 -0.04 1.64 0.92 2dlwA12 LEU 98 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 2dlwA12 LEU 98 HD23 -0.32 -0.02 -0.04 -0.04 0.89 0.47 2dlwA12 GLU 99 H -0.16 0.43 -0.14 -0.55 8.60 8.18 2dlwA12 GLU 99 HA 0.03 0.03 0.44 -0.75 4.29 4.05 2dlwA12 GLU 99 HB2 -0.30 0.08 0.19 -0.04 2.09 2.01 2dlwA12 GLU 99 HB3 -0.11 -0.01 0.00 -0.04 1.99 1.82 2dlwA12 GLU 99 HG2 0.17 -0.02 0.02 -0.04 2.34 2.47 2dlwA12 GLU 99 HG3 -0.49 -0.02 0.00 -0.04 2.34 1.79 2dlwA12 GLU 100 H -0.11 0.65 -0.15 -0.55 8.60 8.44 2dlwA12 GLU 100 HA -0.04 0.02 0.40 -0.75 4.29 3.92 2dlwA12 GLU 100 HB2 -0.05 0.09 0.17 -0.04 2.09 2.27 2dlwA12 GLU 100 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2dlwA12 GLU 100 HG2 -0.09 0.12 0.06 -0.04 2.34 2.40 2dlwA12 GLU 100 HG3 -0.05 -0.08 -0.07 -0.04 2.34 2.10 2dlwA12 ALA 101 H -0.05 0.50 -0.13 -0.55 8.40 8.17 2dlwA12 ALA 101 HA 0.03 0.03 0.41 -0.75 4.34 4.05 2dlwA12 ALA 101 HB3 0.10 0.02 0.15 -0.04 1.41 1.64 2dlwA12 ILE 102 H -0.02 0.42 -0.23 -0.55 8.25 7.88 2dlwA12 ILE 102 HA 0.10 0.00 0.45 -0.75 4.18 3.98 2dlwA12 ILE 102 HB 0.07 0.05 0.17 -0.04 1.89 2.13 2dlwA12 ILE 102 HG12 0.19 -0.08 -0.01 -0.04 1.49 1.55 2dlwA12 ILE 102 HG13 0.00 0.00 0.10 -0.04 1.21 1.27 2dlwA12 ILE 102 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 2dlwA12 ILE 102 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.69 2dlwA12 SER 103 H 0.02 0.69 0.03 -0.55 8.46 8.66 2dlwA12 SER 103 HA 0.03 -0.05 0.32 -0.75 4.49 4.04 2dlwA12 SER 103 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2dlwA12 SER 103 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 2dlwA12 ALA 104 H 0.02 0.40 -0.38 -0.55 8.40 7.89 2dlwA12 ALA 104 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2dlwA12 ALA 104 HB3 0.02 0.00 0.07 -0.04 1.41 1.45 2dlwA12 GLN 105 H 0.04 0.31 -0.14 -0.55 8.47 8.14 2dlwA12 GLN 105 HA 0.03 -0.09 0.37 -0.75 4.36 3.91 2dlwA12 GLN 105 HB2 0.06 0.17 0.21 -0.04 2.15 2.54 2dlwA12 GLN 105 HB3 0.05 -0.11 0.04 -0.04 2.02 1.96 2dlwA12 GLN 105 HG2 0.05 -0.09 0.09 -0.04 2.40 2.41 2dlwA12 GLN 105 HG3 0.06 0.27 0.24 -0.04 2.39 2.92 2dlwA12 GLN 105 HE21 0.08 -0.02 0.02 -0.04 6.97 7.00 2dlwA12 GLN 105 HE22 0.12 -0.08 0.04 -0.04 7.69 7.72 2dlwA12 LYS 106 H 0.04 0.27 -0.20 -0.55 8.42 7.97 2dlwA12 LYS 106 HA 0.03 0.05 0.68 -0.75 4.32 4.32 2dlwA12 LYS 106 HB2 0.03 -0.06 0.03 -0.04 1.87 1.82 2dlwA12 LYS 106 HB3 0.04 -0.06 0.02 -0.04 1.79 1.74 2dlwA12 LYS 106 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2dlwA12 LYS 106 HG3 0.02 0.11 -0.22 -0.04 1.46 1.33 2dlwA12 LYS 106 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 2dlwA12 LYS 106 HD3 0.02 0.00 -0.13 -0.04 1.68 1.54 2dlwA12 LYS 106 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 2dlwA12 LYS 106 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 2dlwA12 ASN 107 H 0.02 0.12 0.10 -0.55 8.53 8.22 2dlwA12 ASN 107 HA 0.01 0.21 0.95 -0.75 4.76 5.18 2dlwA12 ASN 107 HB2 0.01 -0.03 0.11 -0.04 2.88 2.94 2dlwA12 ASN 107 HB3 0.01 -0.06 -0.04 -0.04 2.79 2.65 2dlwA12 ASN 107 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 2dlwA12 ASN 107 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2dlwA12 SER 108 H 0.01 0.23 0.04 -0.55 8.46 8.20 2dlwA12 SER 108 HA 0.01 0.03 0.33 -0.75 4.49 4.10 2dlwA12 SER 108 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2dlwA12 SER 108 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2dlwA12 GLY 109 H 0.01 0.07 -0.38 -0.55 8.43 7.59 2dlwA12 GLY 109 HA2 0.01 0.03 0.24 -0.51 4.01 3.77 2dlwA12 GLY 109 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 2dlwA12 PRO 110 HA 0.00 0.01 0.47 -0.51 4.44 4.42 2dlwA12 PRO 110 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 2dlwA12 PRO 110 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2dlwA12 PRO 110 HG2 0.00 0.04 0.03 -0.04 2.03 2.07 2dlwA12 PRO 110 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 2dlwA12 PRO 110 HD2 0.01 0.09 -0.20 -0.04 3.68 3.53 2dlwA12 PRO 110 HD3 0.01 0.16 0.05 -0.04 3.65 3.82 2dlwA12 SER 111 H 0.00 0.14 0.21 -0.55 8.46 8.27 2dlwA12 SER 111 HA 0.00 0.14 0.32 -0.75 4.49 4.19 2dlwA12 SER 111 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2dlwA12 SER 111 HB3 0.00 0.10 0.14 -0.04 3.93 4.12 2dlwA12 SER 112 H 0.00 0.02 -0.19 -0.55 8.46 7.75 2dlwA12 SER 112 HA 0.00 -0.01 0.23 -0.75 4.49 3.96 2dlwA12 SER 112 HB2 0.00 0.27 -0.21 -0.04 3.95 3.98 2dlwA12 SER 112 HB3 0.00 -0.03 0.18 -0.04 3.93 4.05 2dlwA12 GLY 113 H 0.00 -0.01 -0.29 -0.55 8.43 7.59 2dlwA12 GLY 113 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 2dlwA12 GLY 113 HA3 0.00 0.07 0.14 -0.51 4.01 3.71