============================================================================= 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 7.107 10.733 -17.353 -99.200 -91.000 PHE 11 1.000 8.539 9.070 -6.689 -99.200 -91.000 HIS 25 0.900 15.270 -16.578 -3.124 -99.200 -91.000 TYR 30 0.840 13.773 -4.978 -9.709 -99.200 -91.000 TRP 42 1.040 7.900 1.232 -15.070 -99.200 -91.000 TRP6 42 1.020 6.909 0.919 -17.188 -99.200 -91.000 TYR 52 0.840 8.405 -7.873 -8.112 -99.200 -91.000 TRP 54 1.040 3.318 -5.587 -4.838 -99.200 -91.000 TRP6 54 1.020 5.284 -4.327 -5.179 -99.200 -91.000 TYR 56 0.840 -1.928 2.140 -5.529 -99.200 -91.000 PHE 58 1.000 -6.064 -7.905 -3.186 -99.200 -91.000 PHE 62 1.000 -1.017 3.099 2.304 -99.200 -91.000 PHE 69 1.000 6.773 3.583 0.051 -99.200 -91.000 PHE 71 1.000 4.663 -1.907 -0.434 -99.200 -91.000 PHE 84 1.000 7.648 -7.281 -1.030 -99.200 -91.000 PHE 86 1.000 9.708 -0.623 -2.637 -99.200 -91.000 PHE 95 1.000 1.718 7.250 2.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlwA1 GLY 1 HA2 0.01 -0.15 0.00 -0.51 4.01 3.36 2dlwA1 GLY 1 HA3 0.01 0.05 0.11 -0.51 4.01 3.66 2dlwA1 SER 2 H 0.01 0.11 0.04 -0.55 8.46 8.08 2dlwA1 SER 2 HA 0.00 0.18 0.58 -0.75 4.49 4.51 2dlwA1 SER 2 HB2 0.01 0.02 0.03 -0.04 3.95 3.96 2dlwA1 SER 2 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2dlwA1 SER 3 H 0.01 -0.04 -0.07 -0.55 8.46 7.82 2dlwA1 SER 3 HA 0.01 0.16 0.57 -0.75 4.49 4.47 2dlwA1 SER 3 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2dlwA1 SER 3 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 2dlwA1 GLY 4 H 0.01 -0.04 -0.22 -0.55 8.43 7.64 2dlwA1 GLY 4 HA2 0.01 0.17 0.37 -0.51 4.01 4.04 2dlwA1 GLY 4 HA3 0.01 0.02 0.28 -0.51 4.01 3.82 2dlwA1 SER 5 H 0.02 0.21 0.09 -0.55 8.46 8.23 2dlwA1 SER 5 HA 0.02 0.16 0.82 -0.75 4.49 4.73 2dlwA1 SER 5 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 2dlwA1 SER 5 HB3 0.03 0.10 -0.06 -0.04 3.93 3.96 2dlwA1 SER 6 H 0.02 0.15 0.12 -0.55 8.46 8.21 2dlwA1 SER 6 HA 0.03 0.14 0.70 -0.75 4.49 4.61 2dlwA1 SER 6 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 2dlwA1 SER 6 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2dlwA1 GLY 7 H 0.05 0.05 0.04 -0.55 8.43 8.03 2dlwA1 GLY 7 HA2 0.06 0.22 0.62 -0.51 4.01 4.41 2dlwA1 GLY 7 HA3 0.07 -0.00 0.33 -0.51 4.01 3.91 2dlwA1 HIS 8 H 0.12 0.17 0.11 -0.55 8.41 8.27 2dlwA1 HIS 8 HA 0.01 0.01 0.28 -0.75 4.63 4.18 2dlwA1 HIS 8 HB2 -0.00 -0.05 -0.12 -0.04 3.26 3.05 2dlwA1 HIS 8 HB3 -0.02 0.21 0.15 -0.04 3.20 3.50 2dlwA1 HIS 8 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.88 2dlwA1 HIS 8 HE1 -0.07 0.01 0.02 -0.04 7.75 7.67 2dlwA1 LYS 9 H -0.01 0.06 -0.19 -0.55 8.42 7.72 2dlwA1 LYS 9 HA -0.28 0.20 0.92 -0.75 4.32 4.40 2dlwA1 LYS 9 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 2dlwA1 LYS 9 HB3 -0.29 0.01 -0.05 -0.04 1.79 1.42 2dlwA1 LYS 9 HG2 -0.12 0.04 -0.07 -0.04 1.46 1.27 2dlwA1 LYS 9 HG3 -0.02 0.11 -0.34 -0.04 1.46 1.16 2dlwA1 LYS 9 HD2 0.05 0.02 -0.12 -0.04 1.69 1.60 2dlwA1 LYS 9 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.54 2dlwA1 LYS 9 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2dlwA1 LYS 9 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 2dlwA1 GLU 10 H -0.41 0.19 0.06 -0.55 8.60 7.90 2dlwA1 GLU 10 HA -0.15 0.25 0.82 -0.75 4.29 4.45 2dlwA1 GLU 10 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 2dlwA1 GLU 10 HB3 -0.20 -0.03 -0.05 -0.04 1.99 1.67 2dlwA1 GLU 10 HG2 -0.27 0.00 0.01 -0.04 2.34 2.04 2dlwA1 GLU 10 HG3 -0.17 -0.03 -0.32 -0.04 2.34 1.79 2dlwA1 PHE 11 H 0.13 0.51 0.29 -0.55 8.34 8.72 2dlwA1 PHE 11 HA -0.00 0.11 0.81 -0.75 4.62 4.78 2dlwA1 PHE 11 HB2 -0.02 -0.04 -0.01 -0.04 3.15 3.04 2dlwA1 PHE 11 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.92 2dlwA1 PHE 11 HD2 -0.02 0.06 -0.12 -0.04 7.28 7.16 2dlwA1 PHE 11 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.26 2dlwA1 PHE 11 HZ -0.03 0.00 -0.18 -0.04 7.32 7.07 2dlwA1 ALA 12 H 0.11 0.13 0.14 -0.55 8.40 8.23 2dlwA1 ALA 12 HA 0.12 0.12 0.68 -0.75 4.34 4.50 2dlwA1 ALA 12 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 2dlwA1 VAL 13 H 0.20 0.49 0.41 -0.55 8.24 8.78 2dlwA1 VAL 13 HA 0.21 0.51 0.95 -0.75 4.13 5.05 2dlwA1 VAL 13 HB 0.49 -0.14 0.04 -0.04 2.12 2.46 2dlwA1 VAL 13 HG13 0.21 -0.03 -0.44 -0.04 0.97 0.67 2dlwA1 VAL 13 HG23 0.42 0.07 -0.13 -0.04 0.95 1.27 2dlwA1 THR 14 H 0.20 0.02 0.36 -0.55 8.28 8.31 2dlwA1 THR 14 HA 0.16 0.17 1.12 -0.75 4.39 5.09 2dlwA1 THR 14 HB 0.09 -0.05 0.06 -0.04 4.32 4.38 2dlwA1 THR 14 HG23 0.07 0.03 -0.01 -0.04 1.22 1.27 2dlwA1 MET 15 H 0.14 0.52 0.32 -0.55 8.47 8.90 2dlwA1 MET 15 HA 0.02 0.04 0.58 -0.75 4.52 4.41 2dlwA1 MET 15 HB2 0.11 0.03 0.15 -0.04 2.15 2.39 2dlwA1 MET 15 HB3 0.06 0.03 -0.08 -0.04 2.03 1.99 2dlwA1 MET 15 HG2 0.26 -0.12 -0.08 -0.04 2.63 2.65 2dlwA1 MET 15 HG3 0.28 -0.02 -0.31 -0.04 2.56 2.47 2dlwA1 MET 15 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2dlwA1 ARG 16 H -0.07 0.27 0.32 -0.55 8.46 8.43 2dlwA1 ARG 16 HA -0.01 0.17 0.71 -0.75 4.34 4.45 2dlwA1 ARG 16 HB2 -0.07 0.01 0.02 -0.04 1.90 1.82 2dlwA1 ARG 16 HB3 -0.05 0.07 -0.03 -0.04 1.80 1.75 2dlwA1 ARG 16 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 2dlwA1 ARG 16 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 2dlwA1 ARG 16 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2dlwA1 ARG 16 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.01 2dlwA1 PRO 17 HA -0.06 0.06 0.44 -0.51 4.44 4.37 2dlwA1 PRO 17 HB2 -0.04 0.01 0.01 -0.04 2.28 2.21 2dlwA1 PRO 17 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2dlwA1 PRO 17 HG2 -0.04 0.01 0.15 -0.04 2.03 2.11 2dlwA1 PRO 17 HG3 -0.02 0.05 0.09 -0.04 2.03 2.12 2dlwA1 PRO 17 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 2dlwA1 PRO 17 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 2dlwA1 THR 18 H -0.12 0.24 0.24 -0.55 8.28 8.09 2dlwA1 THR 18 HA -0.13 0.16 0.68 -0.75 4.39 4.36 2dlwA1 THR 18 HB -0.24 0.02 0.19 -0.04 4.32 4.25 2dlwA1 THR 18 HG23 -0.17 -0.00 -0.33 -0.04 1.22 0.68 2dlwA1 GLU 19 H -0.14 0.21 0.17 -0.55 8.60 8.30 2dlwA1 GLU 19 HA -0.11 0.10 0.39 -0.75 4.29 3.92 2dlwA1 GLU 19 HB2 -0.13 -0.07 0.18 -0.04 2.09 2.03 2dlwA1 GLU 19 HB3 -0.10 0.07 0.05 -0.04 1.99 1.97 2dlwA1 GLU 19 HG2 -0.07 0.04 0.08 -0.04 2.34 2.35 2dlwA1 GLU 19 HG3 -0.09 -0.02 0.12 -0.04 2.34 2.32 2dlwA1 ALA 20 H -0.29 0.06 -0.18 -0.55 8.40 7.44 2dlwA1 ALA 20 HA -0.26 0.19 0.48 -0.75 4.34 4.00 2dlwA1 ALA 20 HB3 -0.78 -0.04 -0.04 -0.04 1.41 0.51 2dlwA1 SER 21 H -0.53 0.07 -0.07 -0.55 8.46 7.38 2dlwA1 SER 21 HA -0.18 0.02 0.29 -0.75 4.49 3.86 2dlwA1 SER 21 HB2 -0.09 0.03 0.05 -0.04 3.95 3.90 2dlwA1 SER 21 HB3 -0.25 -0.03 0.17 -0.04 3.93 3.78 2dlwA1 GLU 22 H -0.19 0.38 -0.59 -0.55 8.60 7.66 2dlwA1 GLU 22 HA -0.18 -0.00 0.36 -0.75 4.29 3.71 2dlwA1 GLU 22 HB2 -0.16 0.30 0.18 -0.04 2.09 2.37 2dlwA1 GLU 22 HB3 -0.16 -0.02 0.02 -0.04 1.99 1.79 2dlwA1 GLU 22 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.19 2dlwA1 GLU 22 HG3 -0.11 0.18 -0.02 -0.04 2.34 2.35 2dlwA1 ARG 23 H -0.20 0.34 0.06 -0.55 8.46 8.11 2dlwA1 ARG 23 HA -0.24 -0.02 0.39 -0.75 4.34 3.72 2dlwA1 ARG 23 HB2 -0.10 -0.04 0.20 -0.04 1.90 1.92 2dlwA1 ARG 23 HB3 -0.07 0.07 0.10 -0.04 1.80 1.85 2dlwA1 ARG 23 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.64 2dlwA1 ARG 23 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.63 2dlwA1 ARG 23 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.15 2dlwA1 ARG 23 HD3 0.00 0.10 0.03 -0.04 3.22 3.31 2dlwA1 CYS 24 H -0.10 0.24 -0.37 -0.55 8.50 7.72 2dlwA1 CYS 24 HA 0.10 0.06 0.43 -0.75 4.58 4.41 2dlwA1 CYS 24 HB2 0.11 0.03 0.09 -0.04 2.97 3.16 2dlwA1 CYS 24 HB3 0.26 -0.08 0.00 -0.04 2.97 3.11 2dlwA1 HIS 25 H -0.19 0.51 -0.21 -0.55 8.41 7.97 2dlwA1 HIS 25 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 2dlwA1 HIS 25 HB2 0.05 0.15 -0.13 -0.04 3.26 3.30 2dlwA1 HIS 25 HB3 0.04 -0.13 0.21 -0.04 3.20 3.28 2dlwA1 HIS 25 HD2 0.03 0.08 -0.03 -0.04 6.97 7.01 2dlwA1 HIS 25 HE1 0.00 -0.12 -0.01 -0.04 7.75 7.58 2dlwA1 LEU 26 H 0.08 0.10 -0.19 -0.55 8.37 7.82 2dlwA1 LEU 26 HA 0.15 0.14 0.45 -0.75 4.35 4.33 2dlwA1 LEU 26 HB2 0.08 -0.05 -0.02 -0.04 1.64 1.62 2dlwA1 LEU 26 HB3 0.10 -0.05 -0.06 -0.04 1.64 1.60 2dlwA1 LEU 26 HG 0.19 0.12 -0.17 -0.04 1.64 1.74 2dlwA1 LEU 26 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.07 2dlwA1 LEU 26 HD23 -0.28 -0.00 -0.06 -0.04 0.89 0.51 2dlwA1 ARG 27 H 0.22 0.20 0.10 -0.55 8.46 8.42 2dlwA1 ARG 27 HA 0.10 0.08 0.60 -0.75 4.34 4.36 2dlwA1 ARG 27 HB2 0.07 -0.05 0.02 -0.04 1.90 1.90 2dlwA1 ARG 27 HB3 0.08 0.17 -0.18 -0.04 1.80 1.83 2dlwA1 ARG 27 HG2 0.11 0.05 -0.03 -0.04 1.67 1.76 2dlwA1 ARG 27 HG3 0.08 -0.04 0.01 -0.04 1.67 1.69 2dlwA1 ARG 27 HD2 0.06 0.05 -0.05 -0.04 3.22 3.24 2dlwA1 ARG 27 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2dlwA1 GLY 28 H 0.09 0.17 0.17 -0.55 8.43 8.31 2dlwA1 GLY 28 HA2 0.05 0.02 0.36 -0.51 4.01 3.94 2dlwA1 GLY 28 HA3 0.04 0.22 0.90 -0.51 4.01 4.65 2dlwA1 SER 29 H -0.01 0.24 0.25 -0.55 8.46 8.39 2dlwA1 SER 29 HA 0.19 -0.00 1.12 -0.75 4.49 5.04 2dlwA1 SER 29 HB2 0.10 0.31 0.20 -0.04 3.95 4.52 2dlwA1 SER 29 HB3 0.08 -0.08 0.02 -0.04 3.93 3.90 2dlwA1 TYR 30 H 0.35 0.18 0.17 -0.55 8.29 8.43 2dlwA1 TYR 30 HA 0.09 0.26 0.99 -0.75 4.56 5.15 2dlwA1 TYR 30 HB2 0.20 -0.07 -0.05 -0.04 3.06 3.09 2dlwA1 TYR 30 HB3 0.13 0.07 0.10 -0.04 2.98 3.24 2dlwA1 TYR 30 HD2 0.02 0.01 -0.23 -0.04 7.15 6.91 2dlwA1 TYR 30 HE2 -0.06 -0.05 -0.12 -0.04 6.85 6.59 2dlwA1 THR 31 H 0.32 0.50 0.25 -0.55 8.28 8.80 2dlwA1 THR 31 HA 0.19 0.17 0.99 -0.75 4.39 4.98 2dlwA1 THR 31 HB 0.33 -0.14 0.12 -0.04 4.32 4.59 2dlwA1 THR 31 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 2dlwA1 LEU 32 H 0.21 0.62 0.34 -0.55 8.37 8.99 2dlwA1 LEU 32 HA 0.18 0.20 0.99 -0.75 4.35 4.96 2dlwA1 LEU 32 HB2 0.09 0.02 0.01 -0.04 1.64 1.71 2dlwA1 LEU 32 HB3 0.13 -0.07 0.04 -0.04 1.64 1.70 2dlwA1 LEU 32 HG -0.35 -0.05 -0.11 -0.04 1.64 1.09 2dlwA1 LEU 32 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 2dlwA1 LEU 32 HD23 -0.62 0.00 -0.11 -0.04 0.89 0.12 2dlwA1 ARG 33 H 0.16 0.64 0.38 -0.55 8.46 9.10 2dlwA1 ARG 33 HA 0.28 0.18 0.72 -0.75 4.34 4.76 2dlwA1 ARG 33 HB2 0.31 -0.06 -0.28 -0.04 1.90 1.83 2dlwA1 ARG 33 HB3 0.23 0.00 -0.16 -0.04 1.80 1.82 2dlwA1 ARG 33 HG2 0.16 0.19 -0.10 -0.04 1.67 1.88 2dlwA1 ARG 33 HG3 0.29 -0.05 -0.24 -0.04 1.67 1.64 2dlwA1 ARG 33 HD2 0.11 0.14 -0.10 -0.04 3.22 3.34 2dlwA1 ARG 33 HD3 -0.07 -0.08 -0.64 -0.04 3.22 2.39 2dlwA1 ALA 34 H 0.19 0.25 0.15 -0.55 8.40 8.44 2dlwA1 ALA 34 HA 0.17 0.02 1.00 -0.75 4.34 4.78 2dlwA1 ALA 34 HB3 0.05 0.06 0.01 -0.04 1.41 1.48 2dlwA1 GLY 35 H 0.19 0.13 0.17 -0.55 8.43 8.38 2dlwA1 GLY 35 HA2 0.09 0.10 0.59 -0.51 4.01 4.28 2dlwA1 GLY 35 HA3 0.03 0.02 0.34 -0.51 4.01 3.90 2dlwA1 GLU 36 H 0.04 -0.01 0.15 -0.55 8.60 8.23 2dlwA1 GLU 36 HA 0.09 0.25 0.81 -0.75 4.29 4.68 2dlwA1 GLU 36 HB2 0.03 -0.10 0.17 -0.04 2.09 2.15 2dlwA1 GLU 36 HB3 0.04 0.08 -0.01 -0.04 1.99 2.05 2dlwA1 GLU 36 HG2 0.05 0.08 0.02 -0.04 2.34 2.44 2dlwA1 GLU 36 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.24 2dlwA1 SER 37 H -0.01 -0.05 0.17 -0.55 8.46 8.02 2dlwA1 SER 37 HA 0.05 0.26 0.80 -0.75 4.49 4.85 2dlwA1 SER 37 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2dlwA1 SER 37 HB3 -0.05 -0.06 0.11 -0.04 3.93 3.88 2dlwA1 ALA 38 H -0.18 -0.05 0.09 -0.55 8.40 7.71 2dlwA1 ALA 38 HA -0.92 0.05 0.93 -0.75 4.34 3.64 2dlwA1 ALA 38 HB3 -0.26 0.03 -0.18 -0.04 1.41 0.95 2dlwA1 LEU 39 H -0.48 0.53 0.09 -0.55 8.37 7.97 2dlwA1 LEU 39 HA 0.06 -0.01 0.71 -0.75 4.35 4.36 2dlwA1 LEU 39 HB2 0.10 0.14 0.18 -0.04 1.64 2.02 2dlwA1 LEU 39 HB3 0.12 -0.25 0.10 -0.04 1.64 1.56 2dlwA1 LEU 39 HG 0.22 0.03 0.19 -0.04 1.64 2.03 2dlwA1 LEU 39 HD13 0.18 0.00 -0.04 -0.04 0.93 1.03 2dlwA1 LEU 39 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 2dlwA1 GLU 40 H 0.06 0.76 0.36 -0.55 8.60 9.24 2dlwA1 GLU 40 HA -0.23 0.08 0.89 -0.75 4.29 4.28 2dlwA1 GLU 40 HB2 0.09 -0.06 -0.25 -0.04 2.09 1.83 2dlwA1 GLU 40 HB3 -0.12 -0.01 -0.14 -0.04 1.99 1.67 2dlwA1 GLU 40 HG2 -0.12 0.04 -0.21 -0.04 2.34 2.00 2dlwA1 GLU 40 HG3 -0.01 -0.07 -0.43 -0.04 2.34 1.79 2dlwA1 LEU 41 H -0.36 0.09 -0.01 -0.55 8.37 7.54 2dlwA1 LEU 41 HA 0.13 0.36 0.77 -0.75 4.35 4.86 2dlwA1 LEU 41 HB2 0.08 0.04 -0.24 -0.04 1.64 1.48 2dlwA1 LEU 41 HB3 -0.18 -0.21 0.00 -0.04 1.64 1.21 2dlwA1 LEU 41 HG 0.17 0.12 -0.16 -0.04 1.64 1.73 2dlwA1 LEU 41 HD13 0.39 -0.05 -0.11 -0.04 0.93 1.13 2dlwA1 LEU 41 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 2dlwA1 TRP 42 H 0.46 0.20 0.07 -0.55 7.97 8.16 2dlwA1 TRP 42 HA 0.02 0.11 0.64 -0.75 4.62 4.63 2dlwA1 TRP 42 HB2 0.02 0.02 0.01 -0.04 3.23 3.25 2dlwA1 TRP 42 HB3 0.01 0.08 0.02 -0.04 3.23 3.30 2dlwA1 TRP 42 HD1 0.03 0.01 -0.16 -0.04 7.22 7.06 2dlwA1 TRP 42 HE1 0.01 -0.01 -0.20 -0.04 10.20 9.95 2dlwA1 TRP 42 HE3 -0.00 -0.08 -0.23 -0.04 7.59 7.23 2dlwA1 TRP 42 HZ2 0.01 -0.02 -0.13 -0.04 7.44 7.27 2dlwA1 TRP 42 HZ3 -0.00 0.34 -0.39 -0.04 7.13 7.03 2dlwA1 TRP 42 HH2 0.01 0.02 -0.12 -0.04 7.19 7.06 2dlwA1 GLY 43 H 0.21 0.02 0.24 -0.55 8.43 8.36 2dlwA1 GLY 43 HA2 -0.01 0.14 0.75 -0.51 4.01 4.37 2dlwA1 GLY 43 HA3 0.30 0.01 0.32 -0.51 4.01 4.13 2dlwA1 GLY 44 H 0.10 -0.05 0.23 -0.55 8.43 8.16 2dlwA1 GLY 44 HA2 0.04 0.10 0.38 -0.51 4.01 4.02 2dlwA1 GLY 44 HA3 0.06 0.01 0.41 -0.51 4.01 3.98 2dlwA1 PRO 45 HA 0.01 0.08 0.42 -0.51 4.44 4.44 2dlwA1 PRO 45 HB2 0.02 0.13 0.02 -0.04 2.28 2.41 2dlwA1 PRO 45 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2dlwA1 PRO 45 HG2 0.03 0.05 0.01 -0.04 2.03 2.07 2dlwA1 PRO 45 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2dlwA1 PRO 45 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 2dlwA1 PRO 45 HD3 0.03 0.15 0.19 -0.04 3.65 3.97 2dlwA1 GLU 46 H 0.01 0.07 0.09 -0.55 8.60 8.23 2dlwA1 GLU 46 HA 0.02 0.13 0.07 -0.75 4.29 3.76 2dlwA1 GLU 46 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.11 2dlwA1 GLU 46 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 2dlwA1 GLU 46 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 2dlwA1 GLU 46 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 2dlwA1 PRO 47 HA -0.02 0.03 0.36 -0.51 4.44 4.30 2dlwA1 PRO 47 HB2 0.07 0.07 -0.02 -0.04 2.28 2.36 2dlwA1 PRO 47 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2dlwA1 PRO 47 HG2 0.11 0.09 0.12 -0.04 2.03 2.31 2dlwA1 PRO 47 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 2dlwA1 PRO 47 HD2 0.05 0.12 0.30 -0.04 3.68 4.10 2dlwA1 PRO 47 HD3 0.03 0.07 0.20 -0.04 3.65 3.90 2dlwA1 GLY 48 H 0.14 0.14 -0.02 -0.55 8.43 8.15 2dlwA1 GLY 48 HA2 0.21 0.12 0.21 -0.51 4.01 4.04 2dlwA1 GLY 48 HA3 0.50 0.15 0.79 -0.51 4.01 4.94 2dlwA1 THR 49 H 0.15 0.14 0.18 -0.55 8.28 8.20 2dlwA1 THR 49 HA -0.19 0.16 0.67 -0.75 4.39 4.27 2dlwA1 THR 49 HB -0.10 0.04 0.00 -0.04 4.32 4.22 2dlwA1 THR 49 HG23 0.04 0.01 -0.23 -0.04 1.22 1.00 2dlwA1 GLN 50 H -0.41 0.20 0.10 -0.55 8.47 7.81 2dlwA1 GLN 50 HA -0.49 0.08 0.63 -0.75 4.36 3.83 2dlwA1 GLN 50 HB2 -0.37 0.06 0.19 -0.04 2.15 1.99 2dlwA1 GLN 50 HB3 -0.36 0.02 0.06 -0.04 2.02 1.70 2dlwA1 GLN 50 HG2 -0.56 -0.26 0.07 -0.04 2.40 1.61 2dlwA1 GLN 50 HG3 -1.09 0.02 -0.10 -0.04 2.39 1.18 2dlwA1 GLN 50 HE21 -0.15 0.02 -0.07 -0.04 6.97 6.73 2dlwA1 GLN 50 HE22 -0.50 0.02 -0.08 -0.04 7.69 7.09 2dlwA1 LEU 51 H -0.21 0.21 0.34 -0.55 8.37 8.17 2dlwA1 LEU 51 HA -0.14 0.26 0.93 -0.75 4.35 4.65 2dlwA1 LEU 51 HB2 0.07 0.05 0.00 -0.04 1.64 1.72 2dlwA1 LEU 51 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.59 2dlwA1 LEU 51 HG -0.07 0.09 0.17 -0.04 1.64 1.79 2dlwA1 LEU 51 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2dlwA1 LEU 51 HD23 0.02 -0.00 0.02 -0.04 0.89 0.90 2dlwA1 TYR 52 H -0.20 0.03 0.20 -0.55 8.29 7.77 2dlwA1 TYR 52 HA -0.72 0.22 0.75 -0.75 4.56 4.06 2dlwA1 TYR 52 HB2 -0.46 0.05 0.07 -0.04 3.06 2.67 2dlwA1 TYR 52 HB3 -1.43 -0.02 0.03 -0.04 2.98 1.53 2dlwA1 TYR 52 HD2 0.05 -0.09 -0.29 -0.04 7.15 6.78 2dlwA1 TYR 52 HE2 0.07 0.02 -0.09 -0.04 6.85 6.81 2dlwA1 ASP 53 H -0.46 -0.04 -0.31 -0.55 8.40 7.04 2dlwA1 ASP 53 HA -0.45 -0.03 0.14 -0.75 4.63 3.54 2dlwA1 ASP 53 HB2 -0.29 0.02 -0.02 -0.04 2.71 2.37 2dlwA1 ASP 53 HB3 -0.33 -0.13 0.14 -0.04 2.70 2.34 2dlwA1 TRP 54 H -0.13 0.07 0.19 -0.55 7.97 7.56 2dlwA1 TRP 54 HA -0.22 0.21 0.76 -0.75 4.62 4.62 2dlwA1 TRP 54 HB2 -0.30 -0.07 0.07 -0.04 3.23 2.89 2dlwA1 TRP 54 HB3 -0.25 0.03 -0.06 -0.04 3.23 2.92 2dlwA1 TRP 54 HD1 -0.23 -0.05 -0.08 -0.04 7.22 6.81 2dlwA1 TRP 54 HE1 -0.43 -0.11 -0.05 -0.04 10.20 9.56 2dlwA1 TRP 54 HE3 -0.08 -0.12 -0.02 -0.04 7.59 7.32 2dlwA1 TRP 54 HZ2 -0.33 -0.01 -0.05 -0.04 7.44 7.00 2dlwA1 TRP 54 HZ3 0.28 -0.04 -0.12 -0.04 7.13 7.21 2dlwA1 TRP 54 HH2 0.39 -0.02 -0.10 -0.04 7.19 7.42 2dlwA1 PRO 55 HA -0.22 0.03 0.51 -0.51 4.44 4.26 2dlwA1 PRO 55 HB2 0.29 -0.04 0.05 -0.04 2.28 2.55 2dlwA1 PRO 55 HB3 0.02 0.07 0.08 -0.04 2.02 2.16 2dlwA1 PRO 55 HG2 0.03 -0.02 0.14 -0.04 2.03 2.14 2dlwA1 PRO 55 HG3 -0.18 0.13 0.10 -0.04 2.03 2.03 2dlwA1 PRO 55 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2dlwA1 PRO 55 HD3 -0.14 0.27 0.22 -0.04 3.65 3.96 2dlwA1 TYR 56 H -0.56 0.24 0.34 -0.55 8.29 7.76 2dlwA1 TYR 56 HA -0.15 0.02 0.31 -0.75 4.56 3.99 2dlwA1 TYR 56 HB2 -0.06 0.04 0.14 -0.04 3.06 3.14 2dlwA1 TYR 56 HB3 -0.15 0.06 -0.01 -0.04 2.98 2.85 2dlwA1 TYR 56 HD2 -0.15 0.05 -0.09 -0.04 7.15 6.92 2dlwA1 TYR 56 HE2 -0.09 0.03 -0.33 -0.04 6.85 6.41 2dlwA1 ARG 57 H 0.10 0.13 -0.13 -0.55 8.46 8.01 2dlwA1 ARG 57 HA 0.03 0.08 0.28 -0.75 4.34 3.99 2dlwA1 ARG 57 HB2 -0.10 0.04 -0.02 -0.04 1.90 1.77 2dlwA1 ARG 57 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 2dlwA1 ARG 57 HG2 0.10 -0.15 -0.11 -0.04 1.67 1.47 2dlwA1 ARG 57 HG3 0.00 0.05 -0.12 -0.04 1.67 1.57 2dlwA1 ARG 57 HD2 -0.07 0.03 -0.04 -0.04 3.22 3.10 2dlwA1 ARG 57 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 2dlwA1 PHE 58 H 0.24 0.19 -0.55 -0.55 8.34 7.67 2dlwA1 PHE 58 HA 0.02 0.02 0.46 -0.75 4.62 4.36 2dlwA1 PHE 58 HB2 -0.00 0.22 0.16 -0.04 3.15 3.49 2dlwA1 PHE 58 HB3 0.01 -0.19 -0.00 -0.04 3.06 2.84 2dlwA1 PHE 58 HD2 -0.00 -0.09 0.05 -0.04 7.28 7.19 2dlwA1 PHE 58 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 2dlwA1 PHE 58 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 2dlwA1 LEU 59 H 0.14 0.27 0.00 -0.55 8.37 8.24 2dlwA1 LEU 59 HA 0.08 -0.04 0.47 -0.75 4.35 4.11 2dlwA1 LEU 59 HB2 -0.04 0.13 0.16 -0.04 1.64 1.86 2dlwA1 LEU 59 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 2dlwA1 LEU 59 HG -0.05 0.04 -0.15 -0.04 1.64 1.44 2dlwA1 LEU 59 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 2dlwA1 LEU 59 HD23 -0.43 0.03 -0.15 -0.04 0.89 0.30 2dlwA1 ARG 60 H 0.12 0.09 0.35 -0.55 8.46 8.47 2dlwA1 ARG 60 HA 0.09 0.12 0.46 -0.75 4.34 4.25 2dlwA1 ARG 60 HB2 0.08 -0.11 0.19 -0.04 1.90 2.02 2dlwA1 ARG 60 HB3 0.05 -0.04 0.07 -0.04 1.80 1.84 2dlwA1 ARG 60 HG2 0.05 -0.01 0.10 -0.04 1.67 1.76 2dlwA1 ARG 60 HG3 0.09 0.24 0.22 -0.04 1.67 2.18 2dlwA1 ARG 60 HD2 0.07 -0.06 0.04 -0.04 3.22 3.23 2dlwA1 ARG 60 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 2dlwA1 ARG 61 H 0.16 0.16 0.14 -0.55 8.46 8.37 2dlwA1 ARG 61 HA -0.06 0.24 0.78 -0.75 4.34 4.54 2dlwA1 ARG 61 HB2 -0.05 0.01 0.08 -0.04 1.90 1.89 2dlwA1 ARG 61 HB3 0.01 0.05 -0.16 -0.04 1.80 1.65 2dlwA1 ARG 61 HG2 0.07 -0.05 0.03 -0.04 1.67 1.68 2dlwA1 ARG 61 HG3 0.05 -0.03 -0.28 -0.04 1.67 1.36 2dlwA1 ARG 61 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 2dlwA1 ARG 61 HD3 0.00 0.03 -0.06 -0.04 3.22 3.16 2dlwA1 PHE 62 H -0.41 0.31 0.19 -0.55 8.34 7.89 2dlwA1 PHE 62 HA 0.12 -0.02 0.72 -0.75 4.62 4.68 2dlwA1 PHE 62 HB2 0.15 0.07 0.02 -0.04 3.15 3.36 2dlwA1 PHE 62 HB3 0.11 -0.02 0.04 -0.04 3.06 3.15 2dlwA1 PHE 62 HD2 -0.41 -0.03 -0.47 -0.04 7.28 6.33 2dlwA1 PHE 62 HE2 -0.43 0.13 -0.13 -0.04 7.38 6.90 2dlwA1 PHE 62 HZ -0.15 0.03 -0.08 -0.04 7.32 7.07 2dlwA1 GLY 63 H 0.24 0.50 0.31 -0.55 8.43 8.94 2dlwA1 GLY 63 HA2 0.29 0.14 0.83 -0.51 4.01 4.75 2dlwA1 GLY 63 HA3 0.11 0.02 0.27 -0.51 4.01 3.90 2dlwA1 ARG 64 H 0.00 0.22 0.17 -0.55 8.46 8.30 2dlwA1 ARG 64 HA 0.40 0.11 1.05 -0.75 4.34 5.14 2dlwA1 ARG 64 HB2 0.33 -0.03 -0.20 -0.04 1.90 1.96 2dlwA1 ARG 64 HB3 0.47 0.02 -0.09 -0.04 1.80 2.15 2dlwA1 ARG 64 HG2 -0.01 -0.04 -0.37 -0.04 1.67 1.21 2dlwA1 ARG 64 HG3 -0.06 0.01 -0.10 -0.04 1.67 1.48 2dlwA1 ARG 64 HD2 -0.97 0.03 0.05 -0.04 3.22 2.29 2dlwA1 ARG 64 HD3 -0.24 -0.03 0.23 -0.04 3.22 3.15 2dlwA1 ASP 65 H 0.18 0.30 0.04 -0.55 8.40 8.37 2dlwA1 ASP 65 HA 0.03 0.16 0.96 -0.75 4.63 5.02 2dlwA1 ASP 65 HB2 0.05 -0.04 0.27 -0.04 2.71 2.95 2dlwA1 ASP 65 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 2dlwA1 LYS 66 H 0.02 0.22 0.11 -0.55 8.42 8.22 2dlwA1 LYS 66 HA 0.04 0.05 0.34 -0.75 4.32 4.00 2dlwA1 LYS 66 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 2dlwA1 LYS 66 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 2dlwA1 LYS 66 HG2 0.01 0.00 0.09 -0.04 1.46 1.53 2dlwA1 LYS 66 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 2dlwA1 LYS 66 HD2 0.01 0.02 0.04 -0.04 1.69 1.73 2dlwA1 LYS 66 HD3 0.00 0.01 0.04 -0.04 1.68 1.70 2dlwA1 LYS 66 HE2 -0.00 0.00 0.05 -0.04 2.99 3.00 2dlwA1 LYS 66 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2dlwA1 VAL 67 H 0.04 -0.11 -0.70 -0.55 8.24 6.92 2dlwA1 VAL 67 HA 0.04 0.09 0.62 -0.75 4.13 4.12 2dlwA1 VAL 67 HB 0.03 0.02 0.02 -0.04 2.12 2.15 2dlwA1 VAL 67 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 2dlwA1 VAL 67 HG23 0.03 -0.03 0.01 -0.04 0.95 0.91 2dlwA1 THR 68 H 0.07 0.05 0.11 -0.55 8.28 7.96 2dlwA1 THR 68 HA 0.13 0.14 0.80 -0.75 4.39 4.70 2dlwA1 THR 68 HB 0.03 -0.08 -0.03 -0.04 4.32 4.20 2dlwA1 THR 68 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 2dlwA1 PHE 69 H 0.29 0.42 0.31 -0.55 8.34 8.80 2dlwA1 PHE 69 HA 0.10 0.02 1.10 -0.75 4.62 5.08 2dlwA1 PHE 69 HB2 0.08 -0.11 0.01 -0.04 3.15 3.09 2dlwA1 PHE 69 HB3 0.11 -0.00 0.14 -0.04 3.06 3.26 2dlwA1 PHE 69 HD2 0.15 -0.08 -0.08 -0.04 7.28 7.23 2dlwA1 PHE 69 HE2 0.10 -0.02 -0.20 -0.04 7.38 7.22 2dlwA1 PHE 69 HZ 0.15 0.00 -0.21 -0.04 7.32 7.22 2dlwA1 SER 70 H -0.28 0.48 0.40 -0.55 8.46 8.52 2dlwA1 SER 70 HA -0.57 0.21 0.92 -0.75 4.49 4.29 2dlwA1 SER 70 HB2 -0.30 0.18 0.18 -0.04 3.95 3.97 2dlwA1 SER 70 HB3 -0.18 -0.10 -0.16 -0.04 3.93 3.45 2dlwA1 PHE 71 H -0.64 0.37 0.32 -0.55 8.34 7.84 2dlwA1 PHE 71 HA 0.01 -0.02 0.73 -0.75 4.62 4.59 2dlwA1 PHE 71 HB2 0.02 0.08 0.13 -0.04 3.15 3.33 2dlwA1 PHE 71 HB3 -0.10 0.07 -0.09 -0.04 3.06 2.90 2dlwA1 PHE 71 HD2 -0.17 0.02 -0.47 -0.04 7.28 6.62 2dlwA1 PHE 71 HE2 -0.39 0.00 -0.14 -0.04 7.38 6.81 2dlwA1 PHE 71 HZ -1.58 0.02 -0.11 -0.04 7.32 5.61 2dlwA1 GLU 72 H 0.32 0.57 0.35 -0.55 8.60 9.29 2dlwA1 GLU 72 HA 0.14 0.21 1.13 -0.75 4.29 5.01 2dlwA1 GLU 72 HB2 0.09 -0.05 0.00 -0.04 2.09 2.09 2dlwA1 GLU 72 HB3 0.14 0.04 0.28 -0.04 1.99 2.41 2dlwA1 GLU 72 HG2 0.07 -0.05 0.00 -0.04 2.34 2.31 2dlwA1 GLU 72 HG3 0.09 0.10 -0.26 -0.04 2.34 2.23 2dlwA1 ALA 73 H 0.18 0.38 0.26 -0.55 8.40 8.67 2dlwA1 ALA 73 HA 0.01 0.06 0.66 -0.75 4.34 4.31 2dlwA1 ALA 73 HB3 -0.04 0.00 0.00 -0.04 1.41 1.33 2dlwA1 GLY 74 H 0.09 0.08 -0.00 -0.55 8.43 8.05 2dlwA1 GLY 74 HA2 0.10 0.11 0.49 -0.51 4.01 4.20 2dlwA1 GLY 74 HA3 0.19 0.08 0.38 -0.51 4.01 4.15 2dlwA1 ARG 75 H 0.15 0.16 0.13 -0.55 8.46 8.35 2dlwA1 ARG 75 HA 0.03 0.15 0.85 -0.75 4.34 4.62 2dlwA1 ARG 75 HB2 0.04 -0.06 0.15 -0.04 1.90 1.98 2dlwA1 ARG 75 HB3 0.05 0.03 0.03 -0.04 1.80 1.87 2dlwA1 ARG 75 HG2 0.07 0.03 0.01 -0.04 1.67 1.74 2dlwA1 ARG 75 HG3 0.14 -0.03 0.07 -0.04 1.67 1.81 2dlwA1 ARG 75 HD2 0.11 0.03 -0.08 -0.04 3.22 3.24 2dlwA1 ARG 75 HD3 0.09 0.05 -0.58 -0.04 3.22 2.74 2dlwA1 ARG 76 H -0.00 0.13 0.13 -0.55 8.46 8.16 2dlwA1 ARG 76 HA -0.04 0.06 0.30 -0.75 4.34 3.91 2dlwA1 ARG 76 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.76 2dlwA1 ARG 76 HB3 -0.06 0.19 0.06 -0.04 1.80 1.94 2dlwA1 ARG 76 HG2 -0.09 0.01 0.16 -0.04 1.67 1.71 2dlwA1 ARG 76 HG3 -0.03 0.00 0.05 -0.04 1.67 1.65 2dlwA1 ARG 76 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2dlwA1 ARG 76 HD3 0.08 0.01 0.01 -0.04 3.22 3.27 2dlwA1 CYS 77 H -0.05 0.04 -0.20 -0.55 8.50 7.74 2dlwA1 CYS 77 HA -0.18 0.24 0.85 -0.75 4.58 4.74 2dlwA1 CYS 77 HB2 0.01 -0.03 -0.26 -0.04 2.97 2.66 2dlwA1 CYS 77 HB3 0.09 -0.07 -0.11 -0.04 2.97 2.84 2dlwA1 VAL 78 H -0.15 0.18 0.06 -0.55 8.24 7.79 2dlwA1 VAL 78 HA -0.10 0.07 0.30 -0.75 4.13 3.65 2dlwA1 VAL 78 HB -0.33 -0.09 0.12 -0.04 2.12 1.78 2dlwA1 VAL 78 HG13 -0.18 -0.00 -0.04 -0.04 0.97 0.70 2dlwA1 VAL 78 HG23 -0.18 0.00 0.06 -0.04 0.95 0.79 2dlwA1 SER 79 H -0.11 0.02 -0.16 -0.55 8.46 7.66 2dlwA1 SER 79 HA -0.15 0.11 0.41 -0.75 4.49 4.12 2dlwA1 SER 79 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.81 2dlwA1 SER 79 HB3 0.23 0.08 -0.07 -0.04 3.93 4.12 2dlwA1 GLY 80 H 0.11 -0.14 -0.34 -0.55 8.43 7.51 2dlwA1 GLY 80 HA2 0.04 -0.06 0.24 -0.51 4.01 3.72 2dlwA1 GLY 80 HA3 0.08 0.27 0.84 -0.51 4.01 4.69 2dlwA1 GLU 81 H 0.05 0.01 0.14 -0.55 8.60 8.25 2dlwA1 GLU 81 HA 0.09 0.25 0.41 -0.75 4.29 4.28 2dlwA1 GLU 81 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 2dlwA1 GLU 81 HB3 0.04 -0.05 0.11 -0.04 1.99 2.05 2dlwA1 GLU 81 HG2 0.01 -0.01 -0.26 -0.04 2.34 2.04 2dlwA1 GLU 81 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2dlwA1 GLY 82 H 0.06 0.35 0.27 -0.55 8.43 8.57 2dlwA1 GLY 82 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 2dlwA1 GLY 82 HA3 -0.10 0.15 0.84 -0.51 4.01 4.39 2dlwA1 ASN 83 H -0.22 0.07 0.14 -0.55 8.53 7.98 2dlwA1 ASN 83 HA -0.07 0.34 1.14 -0.75 4.76 5.41 2dlwA1 ASN 83 HB2 -0.14 0.06 0.02 -0.04 2.88 2.78 2dlwA1 ASN 83 HB3 -0.08 0.05 0.00 -0.04 2.79 2.73 2dlwA1 ASN 83 HD21 -0.11 -0.03 0.09 -0.04 7.03 6.94 2dlwA1 ASN 83 HD22 -0.09 0.03 0.02 -0.04 7.74 7.66 2dlwA1 PHE 84 H -0.15 0.28 0.17 -0.55 8.34 8.09 2dlwA1 PHE 84 HA -0.37 0.06 0.80 -0.75 4.62 4.36 2dlwA1 PHE 84 HB2 -0.98 -0.01 0.05 -0.04 3.15 2.17 2dlwA1 PHE 84 HB3 -0.72 0.06 -0.05 -0.04 3.06 2.32 2dlwA1 PHE 84 HD2 -0.21 -0.00 -0.14 -0.04 7.28 6.89 2dlwA1 PHE 84 HE2 0.01 0.14 -0.25 -0.04 7.38 7.24 2dlwA1 PHE 84 HZ 0.01 0.14 -0.33 -0.04 7.32 7.09 2dlwA1 GLU 85 H -0.36 0.18 0.18 -0.55 8.60 8.05 2dlwA1 GLU 85 HA -0.24 0.23 0.98 -0.75 4.29 4.51 2dlwA1 GLU 85 HB2 -0.17 -0.01 0.01 -0.04 2.09 1.88 2dlwA1 GLU 85 HB3 -0.09 0.04 -0.10 -0.04 1.99 1.79 2dlwA1 GLU 85 HG2 -0.16 0.05 -0.22 -0.04 2.34 1.96 2dlwA1 GLU 85 HG3 -0.18 -0.02 -0.26 -0.04 2.34 1.84 2dlwA1 PHE 86 H 0.14 0.58 0.27 -0.55 8.34 8.78 2dlwA1 PHE 86 HA 0.11 0.25 1.03 -0.75 4.62 5.26 2dlwA1 PHE 86 HB2 0.34 0.02 0.13 -0.04 3.15 3.60 2dlwA1 PHE 86 HB3 0.22 -0.04 -0.05 -0.04 3.06 3.15 2dlwA1 PHE 86 HD2 0.10 0.13 -0.11 -0.04 7.28 7.35 2dlwA1 PHE 86 HE2 -0.06 -0.00 -0.18 -0.04 7.38 7.10 2dlwA1 PHE 86 HZ 0.24 0.00 -0.15 -0.04 7.32 7.38 2dlwA1 GLU 87 H 0.20 0.26 0.32 -0.55 8.60 8.84 2dlwA1 GLU 87 HA 0.12 0.18 0.80 -0.75 4.29 4.64 2dlwA1 GLU 87 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 2dlwA1 GLU 87 HB3 0.11 -0.13 0.31 -0.04 1.99 2.25 2dlwA1 GLU 87 HG2 0.07 0.08 0.06 -0.04 2.34 2.50 2dlwA1 GLU 87 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 2dlwA1 THR 88 H 0.14 0.43 0.35 -0.55 8.28 8.65 2dlwA1 THR 88 HA 0.11 0.14 0.63 -0.75 4.39 4.51 2dlwA1 THR 88 HB 0.16 0.27 -0.18 -0.04 4.32 4.52 2dlwA1 THR 88 HG23 0.13 -0.03 -0.18 -0.04 1.22 1.10 2dlwA1 ARG 89 H 0.08 0.11 0.21 -0.55 8.46 8.32 2dlwA1 ARG 89 HA 0.06 0.58 0.98 -0.75 4.34 5.20 2dlwA1 ARG 89 HB2 0.06 -0.05 0.17 -0.04 1.90 2.04 2dlwA1 ARG 89 HB3 0.05 -0.00 0.05 -0.04 1.80 1.85 2dlwA1 ARG 89 HG2 0.05 0.01 -0.04 -0.04 1.67 1.65 2dlwA1 ARG 89 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 2dlwA1 ARG 89 HD2 0.03 -0.08 0.06 -0.04 3.22 3.20 2dlwA1 ARG 89 HD3 0.04 0.35 0.24 -0.04 3.22 3.81 2dlwA1 GLN 90 H 0.08 0.07 0.11 -0.55 8.47 8.19 2dlwA1 GLN 90 HA 0.05 0.19 0.58 -0.75 4.36 4.43 2dlwA1 GLN 90 HB2 0.18 0.02 0.11 -0.04 2.15 2.42 2dlwA1 GLN 90 HB3 0.19 -0.02 0.16 -0.04 2.02 2.31 2dlwA1 GLN 90 HG2 0.09 0.03 0.05 -0.04 2.40 2.54 2dlwA1 GLN 90 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.41 2dlwA1 GLN 90 HE21 0.18 -0.03 0.03 -0.04 6.97 7.11 2dlwA1 GLN 90 HE22 0.05 0.06 0.04 -0.04 7.69 7.79 2dlwA1 GLY 91 H 0.03 0.22 -1.07 -0.55 8.43 7.06 2dlwA1 GLY 91 HA2 -0.24 0.03 0.15 -0.51 4.01 3.44 2dlwA1 GLY 91 HA3 0.03 0.14 0.02 -0.51 4.01 3.68 2dlwA1 ASN 92 H -0.01 0.19 -0.59 -0.55 8.53 7.57 2dlwA1 ASN 92 HA -0.01 0.01 0.22 -0.75 4.76 4.23 2dlwA1 ASN 92 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 2dlwA1 ASN 92 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 2dlwA1 ASN 92 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 2dlwA1 ASN 92 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 2dlwA1 GLU 93 H -0.06 0.44 -0.27 -0.55 8.60 8.17 2dlwA1 GLU 93 HA 0.00 0.03 0.38 -0.75 4.29 3.95 2dlwA1 GLU 93 HB2 0.03 0.14 0.12 -0.04 2.09 2.34 2dlwA1 GLU 93 HB3 0.20 0.03 -0.08 -0.04 1.99 2.09 2dlwA1 GLU 93 HG2 0.08 -0.05 0.02 -0.04 2.34 2.34 2dlwA1 GLU 93 HG3 0.22 0.02 0.01 -0.04 2.34 2.55 2dlwA1 ILE 94 H -0.77 0.19 -0.14 -0.55 8.25 6.97 2dlwA1 ILE 94 HA -0.72 0.01 0.23 -0.75 4.18 2.95 2dlwA1 ILE 94 HB -1.00 0.09 0.03 -0.04 1.89 0.97 2dlwA1 ILE 94 HG12 -1.35 0.03 -0.12 -0.04 1.49 0.01 2dlwA1 ILE 94 HG13 -1.51 -0.01 -0.08 -0.04 1.21 -0.43 2dlwA1 ILE 94 HG23 -0.83 -0.01 -0.23 -0.04 0.93 -0.19 2dlwA1 ILE 94 HD13 -0.41 -0.02 -0.15 -0.04 0.88 0.26 2dlwA1 PHE 95 H -0.23 0.45 -0.39 -0.55 8.34 7.62 2dlwA1 PHE 95 HA -0.03 -0.00 0.29 -0.75 4.62 4.12 2dlwA1 PHE 95 HB2 0.10 -0.05 -0.03 -0.04 3.15 3.12 2dlwA1 PHE 95 HB3 0.00 0.11 0.11 -0.04 3.06 3.24 2dlwA1 PHE 95 HD2 0.27 0.02 -0.36 -0.04 7.28 7.17 2dlwA1 PHE 95 HE2 0.15 0.08 -0.25 -0.04 7.38 7.31 2dlwA1 PHE 95 HZ -0.12 0.06 -0.02 -0.04 7.32 7.20 2dlwA1 LEU 96 H 0.21 0.47 0.04 -0.55 8.37 8.55 2dlwA1 LEU 96 HA 0.24 -0.04 0.35 -0.75 4.35 4.15 2dlwA1 LEU 96 HB2 0.05 0.12 0.21 -0.04 1.64 1.98 2dlwA1 LEU 96 HB3 0.07 -0.03 0.01 -0.04 1.64 1.65 2dlwA1 LEU 96 HG 0.10 0.05 0.12 -0.04 1.64 1.87 2dlwA1 LEU 96 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 2dlwA1 LEU 96 HD23 0.08 -0.01 0.02 -0.04 0.89 0.93 2dlwA1 ALA 97 H -0.02 0.62 -0.24 -0.55 8.40 8.21 2dlwA1 ALA 97 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 2dlwA1 ALA 97 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 2dlwA1 LEU 98 H -0.22 0.50 -0.10 -0.55 8.37 8.00 2dlwA1 LEU 98 HA -0.59 -0.03 0.35 -0.75 4.35 3.33 2dlwA1 LEU 98 HB2 -0.51 0.27 0.22 -0.04 1.64 1.58 2dlwA1 LEU 98 HB3 -0.79 -0.03 -0.05 -0.04 1.64 0.73 2dlwA1 LEU 98 HG -0.79 -0.08 0.00 -0.04 1.64 0.74 2dlwA1 LEU 98 HD13 -0.21 0.02 -0.04 -0.04 0.93 0.66 2dlwA1 LEU 98 HD23 -0.65 -0.02 -0.07 -0.04 0.89 0.12 2dlwA1 GLU 99 H -0.19 0.44 -0.09 -0.55 8.60 8.22 2dlwA1 GLU 99 HA -0.05 -0.01 0.38 -0.75 4.29 3.85 2dlwA1 GLU 99 HB2 0.09 0.13 0.16 -0.04 2.09 2.43 2dlwA1 GLU 99 HB3 0.07 -0.03 -0.03 -0.04 1.99 1.96 2dlwA1 GLU 99 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 2dlwA1 GLU 99 HG3 0.39 -0.04 -0.03 -0.04 2.34 2.63 2dlwA1 GLU 100 H -0.03 0.74 -0.08 -0.55 8.60 8.69 2dlwA1 GLU 100 HA 0.01 -0.04 0.37 -0.75 4.29 3.88 2dlwA1 GLU 100 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2dlwA1 GLU 100 HB3 -0.00 0.13 0.15 -0.04 1.99 2.22 2dlwA1 GLU 100 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 2dlwA1 GLU 100 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2dlwA1 ALA 101 H -0.07 0.56 -0.14 -0.55 8.40 8.21 2dlwA1 ALA 101 HA 0.02 -0.04 0.55 -0.75 4.34 4.11 2dlwA1 ALA 101 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 2dlwA1 ILE 102 H -0.11 0.62 0.08 -0.55 8.25 8.29 2dlwA1 ILE 102 HA 0.03 -0.01 0.39 -0.75 4.18 3.83 2dlwA1 ILE 102 HB -0.03 0.06 0.12 -0.04 1.89 2.00 2dlwA1 ILE 102 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 2dlwA1 ILE 102 HG13 -0.25 0.10 0.10 -0.04 1.21 1.12 2dlwA1 ILE 102 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.86 2dlwA1 ILE 102 HD13 -0.24 -0.04 -0.20 -0.04 0.88 0.36 2dlwA1 SER 103 H -0.00 0.61 -0.37 -0.55 8.46 8.16 2dlwA1 SER 103 HA 0.02 0.06 0.59 -0.75 4.49 4.40 2dlwA1 SER 103 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2dlwA1 SER 103 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2dlwA1 ALA 104 H 0.01 0.51 -0.00 -0.55 8.40 8.38 2dlwA1 ALA 104 HA 0.02 -0.03 0.50 -0.75 4.34 4.07 2dlwA1 ALA 104 HB3 0.02 0.01 0.20 -0.04 1.41 1.60 2dlwA1 GLN 105 H 0.02 0.61 0.11 -0.55 8.47 8.66 2dlwA1 GLN 105 HA 0.02 -0.05 0.32 -0.75 4.36 3.89 2dlwA1 GLN 105 HB2 0.02 -0.07 0.05 -0.04 2.15 2.12 2dlwA1 GLN 105 HB3 0.04 -0.01 0.11 -0.04 2.02 2.12 2dlwA1 GLN 105 HG2 0.03 0.13 0.06 -0.04 2.40 2.58 2dlwA1 GLN 105 HG3 0.02 0.03 -0.15 -0.04 2.39 2.25 2dlwA1 GLN 105 HE21 0.04 0.06 0.14 -0.04 6.97 7.17 2dlwA1 GLN 105 HE22 0.04 -0.11 0.04 -0.04 7.69 7.62 2dlwA1 LYS 106 H 0.02 0.07 -1.00 -0.55 8.42 6.95 2dlwA1 LYS 106 HA 0.01 0.10 0.69 -0.75 4.32 4.36 2dlwA1 LYS 106 HB2 0.01 0.11 0.13 -0.04 1.87 2.08 2dlwA1 LYS 106 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.66 2dlwA1 LYS 106 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 2dlwA1 LYS 106 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 2dlwA1 LYS 106 HD2 0.02 -0.07 -0.15 -0.04 1.69 1.45 2dlwA1 LYS 106 HD3 0.02 0.31 0.06 -0.04 1.68 2.03 2dlwA1 LYS 106 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2dlwA1 LYS 106 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 2dlwA1 ASN 107 H 0.01 0.56 0.29 -0.55 8.53 8.84 2dlwA1 ASN 107 HA 0.01 -0.10 0.38 -0.75 4.76 4.30 2dlwA1 ASN 107 HB2 0.01 -0.05 0.14 -0.04 2.88 2.95 2dlwA1 ASN 107 HB3 0.01 0.05 0.29 -0.04 2.79 3.10 2dlwA1 ASN 107 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2dlwA1 ASN 107 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.63 2dlwA1 SER 108 H 0.01 0.36 -0.37 -0.55 8.46 7.92 2dlwA1 SER 108 HA 0.01 0.01 0.77 -0.75 4.49 4.52 2dlwA1 SER 108 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 2dlwA1 SER 108 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2dlwA1 GLY 109 H 0.01 -0.03 0.11 -0.55 8.43 7.97 2dlwA1 GLY 109 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2dlwA1 GLY 109 HA3 0.01 -0.05 0.36 -0.51 4.01 3.81 2dlwA1 PRO 110 HA 0.00 0.09 0.49 -0.51 4.44 4.51 2dlwA1 PRO 110 HB2 0.00 0.03 -0.02 -0.04 2.28 2.24 2dlwA1 PRO 110 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dlwA1 PRO 110 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 2dlwA1 PRO 110 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 2dlwA1 PRO 110 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2dlwA1 PRO 110 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2dlwA1 SER 111 H 0.01 0.18 0.20 -0.55 8.46 8.31 2dlwA1 SER 111 HA 0.01 0.04 0.36 -0.75 4.49 4.14 2dlwA1 SER 111 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 2dlwA1 SER 111 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 2dlwA1 SER 112 H 0.00 0.23 0.13 -0.55 8.46 8.27 2dlwA1 SER 112 HA 0.00 0.07 0.87 -0.75 4.49 4.68 2dlwA1 SER 112 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2dlwA1 SER 112 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 2dlwA1 GLY 113 H 0.00 0.11 -0.02 -0.55 8.43 7.97 2dlwA1 GLY 113 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 2dlwA1 GLY 113 HA3 0.00 0.11 0.21 -0.51 4.01 3.81