============================================================================= 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 7.555 10.998 -17.514 -99.200 -91.000 PHE 11 1.000 8.359 8.909 -7.021 -99.200 -91.000 HIS 25 0.900 15.381 -16.517 -3.519 -99.200 -91.000 TYR 30 0.840 13.732 -5.087 -9.648 -99.200 -91.000 TRP 42 1.040 7.930 1.050 -15.502 -99.200 -91.000 TRP6 42 1.020 7.786 1.083 -17.856 -99.200 -91.000 TYR 52 0.840 8.067 -8.251 -8.435 -99.200 -91.000 TRP 54 1.040 3.267 -5.555 -4.991 -99.200 -91.000 TRP6 54 1.020 5.230 -4.293 -5.339 -99.200 -91.000 TYR 56 0.840 -2.388 2.064 -5.785 -99.200 -91.000 PHE 58 1.000 -6.563 -7.994 -3.908 -99.200 -91.000 PHE 62 1.000 -0.841 2.864 0.967 -99.200 -91.000 PHE 69 1.000 7.028 3.565 -0.364 -99.200 -91.000 PHE 71 1.000 4.973 -2.301 -0.935 -99.200 -91.000 PHE 84 1.000 7.510 -7.041 -0.838 -99.200 -91.000 PHE 86 1.000 10.263 -0.340 -2.408 -99.200 -91.000 PHE 95 1.000 1.971 7.672 3.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlwA13 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2dlwA13 GLY 1 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.64 2dlwA13 SER 2 H -0.00 0.04 0.09 -0.55 8.46 8.04 2dlwA13 SER 2 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2dlwA13 SER 2 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 2dlwA13 SER 2 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2dlwA13 SER 3 H -0.00 0.20 0.16 -0.55 8.46 8.27 2dlwA13 SER 3 HA -0.00 0.12 0.96 -0.75 4.49 4.81 2dlwA13 SER 3 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2dlwA13 SER 3 HB3 0.00 0.03 0.00 -0.04 3.93 3.92 2dlwA13 GLY 4 H -0.00 0.09 0.08 -0.55 8.43 8.05 2dlwA13 GLY 4 HA2 -0.00 0.08 0.33 -0.51 4.01 3.90 2dlwA13 GLY 4 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.82 2dlwA13 SER 5 H -0.00 0.14 0.07 -0.55 8.46 8.12 2dlwA13 SER 5 HA 0.00 0.19 0.84 -0.75 4.49 4.76 2dlwA13 SER 5 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 2dlwA13 SER 5 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 2dlwA13 SER 6 H 0.01 0.24 0.09 -0.55 8.46 8.25 2dlwA13 SER 6 HA 0.01 0.19 0.89 -0.75 4.49 4.83 2dlwA13 SER 6 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2dlwA13 SER 6 HB3 -0.01 -0.02 -0.12 -0.04 3.93 3.75 2dlwA13 GLY 7 H 0.03 0.16 -0.07 -0.55 8.43 7.99 2dlwA13 GLY 7 HA2 0.04 0.11 0.42 -0.51 4.01 4.08 2dlwA13 GLY 7 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 2dlwA13 HIS 8 H 0.29 0.14 0.08 -0.55 8.41 8.37 2dlwA13 HIS 8 HA -0.00 0.11 0.56 -0.75 4.63 4.54 2dlwA13 HIS 8 HB2 -0.04 0.02 -0.00 -0.04 3.26 3.20 2dlwA13 HIS 8 HB3 -0.02 0.01 0.09 -0.04 3.20 3.24 2dlwA13 HIS 8 HD2 -0.14 0.01 -0.08 -0.04 6.97 6.71 2dlwA13 HIS 8 HE1 -0.07 0.02 0.03 -0.04 7.75 7.69 2dlwA13 LYS 9 H -0.02 0.26 0.24 -0.55 8.42 8.35 2dlwA13 LYS 9 HA -0.38 0.12 0.96 -0.75 4.32 4.27 2dlwA13 LYS 9 HB2 -0.35 0.03 0.02 -0.04 1.87 1.53 2dlwA13 LYS 9 HB3 -0.14 -0.00 -0.10 -0.04 1.79 1.51 2dlwA13 LYS 9 HG2 0.04 0.07 0.21 -0.04 1.46 1.73 2dlwA13 LYS 9 HG3 0.19 -0.05 0.07 -0.04 1.46 1.63 2dlwA13 LYS 9 HD2 0.14 -0.05 -0.03 -0.04 1.69 1.72 2dlwA13 LYS 9 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2dlwA13 LYS 9 HE2 0.06 -0.01 0.00 -0.04 2.99 3.01 2dlwA13 LYS 9 HE3 0.08 0.09 0.06 -0.04 2.99 3.19 2dlwA13 GLU 10 H -0.47 0.13 0.13 -0.55 8.60 7.85 2dlwA13 GLU 10 HA -0.09 0.29 0.99 -0.75 4.29 4.72 2dlwA13 GLU 10 HB2 -0.25 -0.02 -0.00 -0.04 2.09 1.78 2dlwA13 GLU 10 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.90 2dlwA13 GLU 10 HG2 -0.27 0.02 -0.11 -0.04 2.34 1.95 2dlwA13 GLU 10 HG3 -0.15 0.03 -0.24 -0.04 2.34 1.94 2dlwA13 PHE 11 H 0.08 0.43 0.26 -0.55 8.34 8.56 2dlwA13 PHE 11 HA -0.04 0.06 0.68 -0.75 4.62 4.56 2dlwA13 PHE 11 HB2 -0.05 -0.03 -0.06 -0.04 3.15 2.97 2dlwA13 PHE 11 HB3 -0.04 -0.08 -0.07 -0.04 3.06 2.83 2dlwA13 PHE 11 HD2 -0.04 0.04 -0.21 -0.04 7.28 7.03 2dlwA13 PHE 11 HE2 -0.05 0.02 -0.11 -0.04 7.38 7.20 2dlwA13 PHE 11 HZ -0.06 0.02 -0.18 -0.04 7.32 7.07 2dlwA13 ALA 12 H 0.07 0.14 0.13 -0.55 8.40 8.18 2dlwA13 ALA 12 HA 0.07 0.16 0.67 -0.75 4.34 4.48 2dlwA13 ALA 12 HB3 0.04 0.02 0.08 -0.04 1.41 1.50 2dlwA13 VAL 13 H 0.11 0.55 0.35 -0.55 8.24 8.70 2dlwA13 VAL 13 HA 0.17 0.06 0.89 -0.75 4.13 4.49 2dlwA13 VAL 13 HB 0.25 -0.04 -0.04 -0.04 2.12 2.25 2dlwA13 VAL 13 HG13 -0.06 -0.02 -0.32 -0.04 0.97 0.53 2dlwA13 VAL 13 HG23 -0.01 0.07 -0.05 -0.04 0.95 0.92 2dlwA13 THR 14 H 0.21 0.04 0.11 -0.55 8.28 8.09 2dlwA13 THR 14 HA 0.18 0.14 0.95 -0.75 4.39 4.91 2dlwA13 THR 14 HB 0.12 -0.05 0.10 -0.04 4.32 4.44 2dlwA13 THR 14 HG23 0.09 0.05 -0.07 -0.04 1.22 1.26 2dlwA13 MET 15 H 0.22 0.38 0.36 -0.55 8.47 8.88 2dlwA13 MET 15 HA 0.17 -0.02 0.44 -0.75 4.52 4.35 2dlwA13 MET 15 HB2 0.17 0.07 0.08 -0.04 2.15 2.43 2dlwA13 MET 15 HB3 0.13 0.07 -0.07 -0.04 2.03 2.11 2dlwA13 MET 15 HG2 0.36 -0.04 -0.20 -0.04 2.63 2.72 2dlwA13 MET 15 HG3 0.22 -0.02 -0.30 -0.04 2.56 2.42 2dlwA13 MET 15 HE3 0.16 0.01 -0.03 -0.04 2.10 2.20 2dlwA13 ARG 16 H -0.00 0.27 0.40 -0.55 8.46 8.58 2dlwA13 ARG 16 HA 0.02 0.15 0.62 -0.75 4.34 4.37 2dlwA13 ARG 16 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.84 2dlwA13 ARG 16 HB3 -0.08 0.13 0.11 -0.04 1.80 1.91 2dlwA13 ARG 16 HG2 -0.10 -0.14 -0.39 -0.04 1.67 1.00 2dlwA13 ARG 16 HG3 -0.04 0.15 -0.21 -0.04 1.67 1.52 2dlwA13 ARG 16 HD2 -0.03 0.03 -0.09 -0.04 3.22 3.09 2dlwA13 ARG 16 HD3 -0.08 -0.10 -0.14 -0.04 3.22 2.86 2dlwA13 PRO 17 HA -0.02 0.08 0.45 -0.51 4.44 4.43 2dlwA13 PRO 17 HB2 -0.02 0.01 0.12 -0.04 2.28 2.36 2dlwA13 PRO 17 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2dlwA13 PRO 17 HG2 -0.02 -0.01 0.16 -0.04 2.03 2.13 2dlwA13 PRO 17 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 2dlwA13 PRO 17 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 2dlwA13 PRO 17 HD3 0.02 0.23 0.25 -0.04 3.65 4.11 2dlwA13 THR 18 H -0.09 0.21 0.32 -0.55 8.28 8.18 2dlwA13 THR 18 HA -0.10 0.26 0.90 -0.75 4.39 4.70 2dlwA13 THR 18 HB -0.19 -0.17 0.22 -0.04 4.32 4.14 2dlwA13 THR 18 HG23 -0.16 0.05 -0.14 -0.04 1.22 0.93 2dlwA13 GLU 19 H -0.13 0.16 0.18 -0.55 8.60 8.26 2dlwA13 GLU 19 HA -0.09 0.15 0.46 -0.75 4.29 4.06 2dlwA13 GLU 19 HB2 -0.12 -0.06 0.20 -0.04 2.09 2.06 2dlwA13 GLU 19 HB3 -0.10 0.07 0.02 -0.04 1.99 1.94 2dlwA13 GLU 19 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.27 2dlwA13 GLU 19 HG3 -0.07 0.02 0.05 -0.04 2.34 2.30 2dlwA13 ALA 20 H -0.22 0.06 0.05 -0.55 8.40 7.73 2dlwA13 ALA 20 HA -0.19 0.17 0.47 -0.75 4.34 4.04 2dlwA13 ALA 20 HB3 -0.47 0.07 0.09 -0.04 1.41 1.06 2dlwA13 SER 21 H -0.28 0.05 -0.11 -0.55 8.46 7.57 2dlwA13 SER 21 HA -0.07 0.03 0.30 -0.75 4.49 3.99 2dlwA13 SER 21 HB2 -0.02 0.09 0.06 -0.04 3.95 4.04 2dlwA13 SER 21 HB3 -0.13 0.01 0.21 -0.04 3.93 3.99 2dlwA13 GLU 22 H -0.12 0.23 -0.65 -0.55 8.60 7.52 2dlwA13 GLU 22 HA -0.14 -0.01 0.32 -0.75 4.29 3.71 2dlwA13 GLU 22 HB2 -0.12 0.20 0.18 -0.04 2.09 2.30 2dlwA13 GLU 22 HB3 -0.13 -0.02 0.02 -0.04 1.99 1.81 2dlwA13 GLU 22 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.23 2dlwA13 GLU 22 HG3 -0.08 0.17 0.14 -0.04 2.34 2.52 2dlwA13 ARG 23 H -0.16 0.29 -0.00 -0.55 8.46 8.04 2dlwA13 ARG 23 HA -0.23 -0.01 0.38 -0.75 4.34 3.72 2dlwA13 ARG 23 HB2 -0.09 -0.07 0.16 -0.04 1.90 1.87 2dlwA13 ARG 23 HB3 -0.07 0.06 0.10 -0.04 1.80 1.85 2dlwA13 ARG 23 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.62 2dlwA13 ARG 23 HG3 -0.00 0.06 -0.12 -0.04 1.67 1.57 2dlwA13 ARG 23 HD2 -0.02 -0.01 0.08 -0.04 3.22 3.22 2dlwA13 ARG 23 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.15 2dlwA13 CYS 24 H -0.06 0.19 -0.30 -0.55 8.50 7.79 2dlwA13 CYS 24 HA 0.12 0.06 0.41 -0.75 4.58 4.42 2dlwA13 CYS 24 HB2 0.13 0.02 0.12 -0.04 2.97 3.20 2dlwA13 CYS 24 HB3 0.26 -0.08 -0.01 -0.04 2.97 3.09 2dlwA13 HIS 25 H -0.11 0.61 -0.15 -0.55 8.41 8.20 2dlwA13 HIS 25 HA 0.05 -0.03 0.27 -0.75 4.63 4.17 2dlwA13 HIS 25 HB2 0.07 0.21 -0.18 -0.04 3.26 3.32 2dlwA13 HIS 25 HB3 0.06 -0.14 0.23 -0.04 3.20 3.30 2dlwA13 HIS 25 HD2 0.03 -0.11 0.03 -0.04 6.97 6.87 2dlwA13 HIS 25 HE1 0.02 -0.09 0.00 -0.04 7.75 7.63 2dlwA13 LEU 26 H 0.11 0.12 -0.19 -0.55 8.37 7.86 2dlwA13 LEU 26 HA 0.16 0.15 0.67 -0.75 4.35 4.58 2dlwA13 LEU 26 HB2 0.12 -0.07 0.03 -0.04 1.64 1.68 2dlwA13 LEU 26 HB3 0.09 -0.02 -0.14 -0.04 1.64 1.53 2dlwA13 LEU 26 HG 0.17 0.13 -0.28 -0.04 1.64 1.62 2dlwA13 LEU 26 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.05 2dlwA13 LEU 26 HD23 -0.22 0.01 -0.08 -0.04 0.89 0.56 2dlwA13 ARG 27 H 0.18 0.25 0.14 -0.55 8.46 8.47 2dlwA13 ARG 27 HA 0.11 0.17 0.92 -0.75 4.34 4.80 2dlwA13 ARG 27 HB2 0.08 -0.02 0.02 -0.04 1.90 1.93 2dlwA13 ARG 27 HB3 0.10 0.05 -0.15 -0.04 1.80 1.75 2dlwA13 ARG 27 HG2 0.10 0.05 0.11 -0.04 1.67 1.89 2dlwA13 ARG 27 HG3 0.08 -0.02 -0.06 -0.04 1.67 1.63 2dlwA13 ARG 27 HD2 0.06 0.03 -0.02 -0.04 3.22 3.25 2dlwA13 ARG 27 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 2dlwA13 GLY 28 H 0.11 0.22 0.17 -0.55 8.43 8.38 2dlwA13 GLY 28 HA2 0.08 0.01 0.34 -0.51 4.01 3.93 2dlwA13 GLY 28 HA3 0.09 0.21 0.99 -0.51 4.01 4.79 2dlwA13 SER 29 H 0.05 0.28 0.23 -0.55 8.46 8.48 2dlwA13 SER 29 HA 0.23 -0.06 1.06 -0.75 4.49 4.97 2dlwA13 SER 29 HB2 0.12 0.11 0.02 -0.04 3.95 4.16 2dlwA13 SER 29 HB3 0.09 -0.06 -0.11 -0.04 3.93 3.81 2dlwA13 TYR 30 H 0.34 0.36 0.32 -0.55 8.29 8.76 2dlwA13 TYR 30 HA 0.08 0.40 1.04 -0.75 4.56 5.32 2dlwA13 TYR 30 HB2 0.18 -0.10 -0.01 -0.04 3.06 3.09 2dlwA13 TYR 30 HB3 0.11 0.03 0.04 -0.04 2.98 3.13 2dlwA13 TYR 30 HD2 0.04 -0.09 -0.28 -0.04 7.15 6.79 2dlwA13 TYR 30 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.61 2dlwA13 THR 31 H 0.25 0.58 0.21 -0.55 8.28 8.77 2dlwA13 THR 31 HA 0.11 0.10 0.92 -0.75 4.39 4.76 2dlwA13 THR 31 HB 0.22 -0.12 0.14 -0.04 4.32 4.52 2dlwA13 THR 31 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 2dlwA13 LEU 32 H 0.12 0.59 0.37 -0.55 8.37 8.92 2dlwA13 LEU 32 HA 0.17 0.19 0.95 -0.75 4.35 4.90 2dlwA13 LEU 32 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.58 2dlwA13 LEU 32 HB3 0.11 -0.08 0.01 -0.04 1.64 1.64 2dlwA13 LEU 32 HG -0.15 -0.06 -0.10 -0.04 1.64 1.28 2dlwA13 LEU 32 HD13 0.12 0.03 -0.11 -0.04 0.93 0.94 2dlwA13 LEU 32 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.62 2dlwA13 ARG 33 H 0.22 0.66 0.40 -0.55 8.46 9.19 2dlwA13 ARG 33 HA 0.32 0.18 0.77 -0.75 4.34 4.86 2dlwA13 ARG 33 HB2 0.32 -0.11 -0.23 -0.04 1.90 1.83 2dlwA13 ARG 33 HB3 0.23 0.04 -0.06 -0.04 1.80 1.96 2dlwA13 ARG 33 HG2 0.08 0.12 0.00 -0.04 1.67 1.83 2dlwA13 ARG 33 HG3 0.16 -0.07 -0.67 -0.04 1.67 1.05 2dlwA13 ARG 33 HD2 0.46 -0.08 -0.24 -0.04 3.22 3.32 2dlwA13 ARG 33 HD3 0.12 0.03 -0.17 -0.04 3.22 3.17 2dlwA13 ALA 34 H 0.22 0.32 0.18 -0.55 8.40 8.57 2dlwA13 ALA 34 HA 0.17 0.02 1.03 -0.75 4.34 4.81 2dlwA13 ALA 34 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 2dlwA13 GLY 35 H 0.22 0.18 0.12 -0.55 8.43 8.40 2dlwA13 GLY 35 HA2 0.12 0.14 0.60 -0.51 4.01 4.36 2dlwA13 GLY 35 HA3 0.12 -0.05 0.39 -0.51 4.01 3.96 2dlwA13 GLU 36 H 0.11 -0.08 0.19 -0.55 8.60 8.27 2dlwA13 GLU 36 HA 0.10 0.29 0.92 -0.75 4.29 4.85 2dlwA13 GLU 36 HB2 0.07 -0.01 -0.03 -0.04 2.09 2.08 2dlwA13 GLU 36 HB3 0.07 -0.04 0.04 -0.04 1.99 2.01 2dlwA13 GLU 36 HG2 0.05 0.03 -0.05 -0.04 2.34 2.33 2dlwA13 GLU 36 HG3 0.05 0.06 0.09 -0.04 2.34 2.50 2dlwA13 SER 37 H 0.10 -0.15 0.20 -0.55 8.46 8.06 2dlwA13 SER 37 HA 0.17 0.30 0.90 -0.75 4.49 5.10 2dlwA13 SER 37 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 2dlwA13 SER 37 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 2dlwA13 ALA 38 H -0.04 -0.06 0.15 -0.55 8.40 7.91 2dlwA13 ALA 38 HA -1.22 0.06 0.86 -0.75 4.34 3.28 2dlwA13 ALA 38 HB3 -0.22 0.03 -0.11 -0.04 1.41 1.07 2dlwA13 LEU 39 H -0.43 0.45 0.05 -0.55 8.37 7.90 2dlwA13 LEU 39 HA 0.18 0.04 0.68 -0.75 4.35 4.50 2dlwA13 LEU 39 HB2 0.16 0.13 0.17 -0.04 1.64 2.06 2dlwA13 LEU 39 HB3 0.18 -0.26 0.08 -0.04 1.64 1.61 2dlwA13 LEU 39 HG 0.25 0.06 0.19 -0.04 1.64 2.10 2dlwA13 LEU 39 HD13 0.24 -0.00 -0.03 -0.04 0.93 1.09 2dlwA13 LEU 39 HD23 0.33 0.07 -0.03 -0.04 0.89 1.22 2dlwA13 GLU 40 H 0.16 0.71 0.30 -0.55 8.60 9.22 2dlwA13 GLU 40 HA -0.02 0.10 0.87 -0.75 4.29 4.48 2dlwA13 GLU 40 HB2 0.21 -0.06 -0.28 -0.04 2.09 1.92 2dlwA13 GLU 40 HB3 0.28 -0.01 -0.16 -0.04 1.99 2.06 2dlwA13 GLU 40 HG2 0.04 0.03 -0.14 -0.04 2.34 2.22 2dlwA13 GLU 40 HG3 0.08 -0.03 -0.48 -0.04 2.34 1.87 2dlwA13 LEU 41 H -0.06 0.09 -0.01 -0.55 8.37 7.84 2dlwA13 LEU 41 HA 0.26 0.38 0.80 -0.75 4.35 5.03 2dlwA13 LEU 41 HB2 0.13 0.03 -0.28 -0.04 1.64 1.49 2dlwA13 LEU 41 HB3 -0.11 -0.20 -0.00 -0.04 1.64 1.30 2dlwA13 LEU 41 HG 0.21 0.10 -0.22 -0.04 1.64 1.69 2dlwA13 LEU 41 HD13 0.28 -0.04 -0.17 -0.04 0.93 0.96 2dlwA13 LEU 41 HD23 0.12 -0.03 -0.11 -0.04 0.89 0.83 2dlwA13 TRP 42 H 0.59 0.23 0.04 -0.55 7.97 8.29 2dlwA13 TRP 42 HA 0.01 0.25 0.62 -0.75 4.62 4.75 2dlwA13 TRP 42 HB2 0.02 -0.00 0.02 -0.04 3.23 3.23 2dlwA13 TRP 42 HB3 0.00 0.03 -0.08 -0.04 3.23 3.14 2dlwA13 TRP 42 HD1 0.03 -0.06 -0.23 -0.04 7.22 6.93 2dlwA13 TRP 42 HE1 0.03 -0.01 -0.19 -0.04 10.20 9.99 2dlwA13 TRP 42 HE3 -0.00 -0.07 -0.16 -0.04 7.59 7.31 2dlwA13 TRP 42 HZ2 0.01 -0.02 -0.09 -0.04 7.44 7.30 2dlwA13 TRP 42 HZ3 -0.00 0.16 0.02 -0.04 7.13 7.26 2dlwA13 TRP 42 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 2dlwA13 GLY 43 H 0.09 0.19 0.27 -0.55 8.43 8.43 2dlwA13 GLY 43 HA2 0.29 0.05 0.40 -0.51 4.01 4.24 2dlwA13 GLY 43 HA3 0.05 0.00 0.41 -0.51 4.01 3.96 2dlwA13 GLY 44 H 0.05 0.09 -0.10 -0.55 8.43 7.92 2dlwA13 GLY 44 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 2dlwA13 GLY 44 HA3 -0.13 0.10 0.45 -0.51 4.01 3.91 2dlwA13 PRO 45 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2dlwA13 PRO 45 HB2 0.00 0.11 0.07 -0.04 2.28 2.43 2dlwA13 PRO 45 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2dlwA13 PRO 45 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 2dlwA13 PRO 45 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2dlwA13 PRO 45 HD2 -0.06 0.04 0.08 -0.04 3.68 3.70 2dlwA13 PRO 45 HD3 -0.07 0.15 0.13 -0.04 3.65 3.83 2dlwA13 GLU 46 H 0.02 0.06 0.11 -0.55 8.60 8.24 2dlwA13 GLU 46 HA 0.07 0.27 0.20 -0.75 4.29 4.08 2dlwA13 GLU 46 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2dlwA13 GLU 46 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 2dlwA13 GLU 46 HG2 0.01 -0.09 0.12 -0.04 2.34 2.35 2dlwA13 GLU 46 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 2dlwA13 PRO 47 HA 0.06 0.05 0.38 -0.51 4.44 4.43 2dlwA13 PRO 47 HB2 0.05 0.10 -0.05 -0.04 2.28 2.34 2dlwA13 PRO 47 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2dlwA13 PRO 47 HG2 0.01 -0.12 0.08 -0.04 2.03 1.96 2dlwA13 PRO 47 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2dlwA13 PRO 47 HD2 0.02 0.11 0.28 -0.04 3.68 4.06 2dlwA13 PRO 47 HD3 0.02 0.10 0.19 -0.04 3.65 3.91 2dlwA13 GLY 48 H 0.06 0.09 -0.01 -0.55 8.43 8.02 2dlwA13 GLY 48 HA2 0.18 -0.08 0.37 -0.51 4.01 3.97 2dlwA13 GLY 48 HA3 0.47 0.25 0.84 -0.51 4.01 5.06 2dlwA13 THR 49 H -0.12 0.12 0.22 -0.55 8.28 7.95 2dlwA13 THR 49 HA -0.89 0.24 0.79 -0.75 4.39 3.78 2dlwA13 THR 49 HB -0.29 0.00 0.06 -0.04 4.32 4.06 2dlwA13 THR 49 HG23 -0.15 0.09 -0.24 -0.04 1.22 0.89 2dlwA13 GLN 50 H -0.53 0.23 0.10 -0.55 8.47 7.72 2dlwA13 GLN 50 HA -0.38 0.25 0.89 -0.75 4.36 4.37 2dlwA13 GLN 50 HB2 -0.27 -0.03 0.06 -0.04 2.15 1.88 2dlwA13 GLN 50 HB3 -0.52 -0.02 -0.04 -0.04 2.02 1.41 2dlwA13 GLN 50 HG2 -0.39 -0.02 0.15 -0.04 2.40 2.10 2dlwA13 GLN 50 HG3 -0.24 0.06 0.18 -0.04 2.39 2.36 2dlwA13 GLN 50 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 2dlwA13 GLN 50 HE22 -0.16 0.02 0.01 -0.04 7.69 7.51 2dlwA13 LEU 51 H -0.17 0.23 0.24 -0.55 8.37 8.12 2dlwA13 LEU 51 HA -0.14 0.27 0.94 -0.75 4.35 4.67 2dlwA13 LEU 51 HB2 0.02 0.06 0.01 -0.04 1.64 1.69 2dlwA13 LEU 51 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.56 2dlwA13 LEU 51 HG -0.11 -0.05 0.01 -0.04 1.64 1.46 2dlwA13 LEU 51 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2dlwA13 LEU 51 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2dlwA13 TYR 52 H -0.14 0.04 0.18 -0.55 8.29 7.82 2dlwA13 TYR 52 HA -0.63 0.21 0.66 -0.75 4.56 4.05 2dlwA13 TYR 52 HB2 -0.42 0.04 0.08 -0.04 3.06 2.72 2dlwA13 TYR 52 HB3 -1.32 -0.01 0.04 -0.04 2.98 1.65 2dlwA13 TYR 52 HD2 -0.03 -0.08 -0.23 -0.04 7.15 6.77 2dlwA13 TYR 52 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 2dlwA13 ASP 53 H -0.37 -0.03 -0.47 -0.55 8.40 6.99 2dlwA13 ASP 53 HA -0.36 -0.06 0.09 -0.75 4.63 3.55 2dlwA13 ASP 53 HB2 -0.20 0.02 -0.04 -0.04 2.71 2.45 2dlwA13 ASP 53 HB3 -0.20 -0.11 0.11 -0.04 2.70 2.46 2dlwA13 TRP 54 H -0.09 0.07 0.16 -0.55 7.97 7.57 2dlwA13 TRP 54 HA -0.16 0.20 0.70 -0.75 4.62 4.60 2dlwA13 TRP 54 HB2 -0.30 -0.07 0.09 -0.04 3.23 2.91 2dlwA13 TRP 54 HB3 -0.20 0.01 -0.03 -0.04 3.23 2.97 2dlwA13 TRP 54 HD1 -0.18 -0.06 -0.03 -0.04 7.22 6.90 2dlwA13 TRP 54 HE1 -0.35 -0.09 -0.05 -0.04 10.20 9.67 2dlwA13 TRP 54 HE3 -0.17 -0.11 -0.02 -0.04 7.59 7.25 2dlwA13 TRP 54 HZ2 -0.25 -0.01 -0.05 -0.04 7.44 7.08 2dlwA13 TRP 54 HZ3 0.24 -0.03 -0.12 -0.04 7.13 7.18 2dlwA13 TRP 54 HH2 0.27 -0.02 -0.10 -0.04 7.19 7.30 2dlwA13 PRO 55 HA -0.20 0.02 0.51 -0.51 4.44 4.27 2dlwA13 PRO 55 HB2 0.29 -0.03 0.02 -0.04 2.28 2.52 2dlwA13 PRO 55 HB3 0.05 0.09 0.08 -0.04 2.02 2.20 2dlwA13 PRO 55 HG2 0.23 -0.05 0.13 -0.04 2.03 2.30 2dlwA13 PRO 55 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 2dlwA13 PRO 55 HD2 0.07 0.04 0.22 -0.04 3.68 3.96 2dlwA13 PRO 55 HD3 -0.08 0.34 0.24 -0.04 3.65 4.11 2dlwA13 TYR 56 H -0.60 0.23 0.32 -0.55 8.29 7.69 2dlwA13 TYR 56 HA 0.15 0.05 0.34 -0.75 4.56 4.34 2dlwA13 TYR 56 HB2 0.09 0.02 0.12 -0.04 3.06 3.25 2dlwA13 TYR 56 HB3 0.17 0.07 -0.00 -0.04 2.98 3.18 2dlwA13 TYR 56 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 2dlwA13 TYR 56 HE2 -0.02 -0.05 -0.52 -0.04 6.85 6.22 2dlwA13 ARG 57 H 0.18 0.13 -0.11 -0.55 8.46 8.11 2dlwA13 ARG 57 HA 0.05 0.08 0.26 -0.75 4.34 3.98 2dlwA13 ARG 57 HB2 -0.12 0.03 0.01 -0.04 1.90 1.78 2dlwA13 ARG 57 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 2dlwA13 ARG 57 HG2 0.08 -0.07 -0.08 -0.04 1.67 1.56 2dlwA13 ARG 57 HG3 -0.04 0.05 -0.23 -0.04 1.67 1.40 2dlwA13 ARG 57 HD2 -0.07 0.03 -0.04 -0.04 3.22 3.10 2dlwA13 ARG 57 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 2dlwA13 PHE 58 H 0.25 0.23 -0.85 -0.55 8.34 7.41 2dlwA13 PHE 58 HA 0.05 0.08 0.65 -0.75 4.62 4.65 2dlwA13 PHE 58 HB2 0.05 0.20 0.14 -0.04 3.15 3.50 2dlwA13 PHE 58 HB3 0.06 -0.17 -0.01 -0.04 3.06 2.89 2dlwA13 PHE 58 HD2 0.03 -0.04 -0.00 -0.04 7.28 7.22 2dlwA13 PHE 58 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2dlwA13 PHE 58 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2dlwA13 LEU 59 H 0.26 0.28 0.13 -0.55 8.37 8.49 2dlwA13 LEU 59 HA 0.16 -0.06 0.49 -0.75 4.35 4.18 2dlwA13 LEU 59 HB2 0.37 0.03 0.18 -0.04 1.64 2.19 2dlwA13 LEU 59 HB3 0.41 -0.03 -0.04 -0.04 1.64 1.95 2dlwA13 LEU 59 HG 0.11 -0.04 -0.13 -0.04 1.64 1.53 2dlwA13 LEU 59 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 2dlwA13 LEU 59 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.49 2dlwA13 ARG 60 H 0.12 0.04 0.29 -0.55 8.46 8.36 2dlwA13 ARG 60 HA 0.04 0.09 0.37 -0.75 4.34 4.09 2dlwA13 ARG 60 HB2 0.05 -0.13 0.17 -0.04 1.90 1.95 2dlwA13 ARG 60 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 2dlwA13 ARG 60 HG2 0.05 0.04 0.09 -0.04 1.67 1.80 2dlwA13 ARG 60 HG3 0.08 0.04 0.13 -0.04 1.67 1.89 2dlwA13 ARG 60 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.16 2dlwA13 ARG 60 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2dlwA13 ARG 61 H 0.05 0.13 0.07 -0.55 8.46 8.16 2dlwA13 ARG 61 HA -0.39 0.24 0.64 -0.75 4.34 4.07 2dlwA13 ARG 61 HB2 -0.14 -0.00 0.10 -0.04 1.90 1.82 2dlwA13 ARG 61 HB3 -0.08 0.09 -0.21 -0.04 1.80 1.55 2dlwA13 ARG 61 HG2 -0.00 -0.07 -0.05 -0.04 1.67 1.51 2dlwA13 ARG 61 HG3 -0.01 -0.04 -0.32 -0.04 1.67 1.26 2dlwA13 ARG 61 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.02 2dlwA13 ARG 61 HD3 -0.04 0.04 -0.07 -0.04 3.22 3.11 2dlwA13 PHE 62 H -0.43 0.32 0.20 -0.55 8.34 7.89 2dlwA13 PHE 62 HA 0.12 -0.01 0.67 -0.75 4.62 4.64 2dlwA13 PHE 62 HB2 0.38 0.10 0.09 -0.04 3.15 3.67 2dlwA13 PHE 62 HB3 0.25 -0.03 0.09 -0.04 3.06 3.33 2dlwA13 PHE 62 HD2 0.41 0.02 -0.26 -0.04 7.28 7.41 2dlwA13 PHE 62 HE2 0.06 0.05 -0.07 -0.04 7.38 7.38 2dlwA13 PHE 62 HZ -0.04 0.03 -0.12 -0.04 7.32 7.15 2dlwA13 GLY 63 H 0.20 0.49 0.34 -0.55 8.43 8.92 2dlwA13 GLY 63 HA2 -0.78 0.14 0.70 -0.51 4.01 3.56 2dlwA13 GLY 63 HA3 -0.20 0.03 0.32 -0.51 4.01 3.65 2dlwA13 ARG 64 H -0.49 0.19 0.20 -0.55 8.46 7.81 2dlwA13 ARG 64 HA 0.30 0.10 1.03 -0.75 4.34 5.02 2dlwA13 ARG 64 HB2 0.08 0.04 -0.10 -0.04 1.90 1.88 2dlwA13 ARG 64 HB3 0.16 0.05 -0.14 -0.04 1.80 1.84 2dlwA13 ARG 64 HG2 0.28 0.03 -0.00 -0.04 1.67 1.94 2dlwA13 ARG 64 HG3 -0.60 -0.06 0.06 -0.04 1.67 1.02 2dlwA13 ARG 64 HD2 -0.07 -0.03 -0.17 -0.04 3.22 2.91 2dlwA13 ARG 64 HD3 0.04 0.06 -0.25 -0.04 3.22 3.03 2dlwA13 ASP 65 H 0.12 0.53 0.35 -0.55 8.40 8.85 2dlwA13 ASP 65 HA 0.01 0.17 0.81 -0.75 4.63 4.87 2dlwA13 ASP 65 HB2 0.05 0.04 -0.02 -0.04 2.71 2.74 2dlwA13 ASP 65 HB3 0.02 -0.15 0.15 -0.04 2.70 2.68 2dlwA13 LYS 66 H 0.02 0.13 0.16 -0.55 8.42 8.18 2dlwA13 LYS 66 HA 0.03 0.08 0.44 -0.75 4.32 4.12 2dlwA13 LYS 66 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 2dlwA13 LYS 66 HB3 0.02 -0.13 0.22 -0.04 1.79 1.87 2dlwA13 LYS 66 HG2 0.03 0.06 -0.14 -0.04 1.46 1.36 2dlwA13 LYS 66 HG3 0.02 0.01 0.06 -0.04 1.46 1.52 2dlwA13 LYS 66 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2dlwA13 LYS 66 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2dlwA13 LYS 66 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 2dlwA13 LYS 66 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2dlwA13 VAL 67 H 0.04 0.03 0.03 -0.55 8.24 7.79 2dlwA13 VAL 67 HA 0.06 0.23 1.05 -0.75 4.13 4.71 2dlwA13 VAL 67 HB 0.05 0.06 0.16 -0.04 2.12 2.35 2dlwA13 VAL 67 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2dlwA13 VAL 67 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.89 2dlwA13 THR 68 H 0.07 -0.01 -0.35 -0.55 8.28 7.45 2dlwA13 THR 68 HA 0.13 0.51 0.99 -0.75 4.39 5.26 2dlwA13 THR 68 HB 0.03 -0.11 -0.06 -0.04 4.32 4.14 2dlwA13 THR 68 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 2dlwA13 PHE 69 H 0.18 0.38 0.31 -0.55 8.34 8.66 2dlwA13 PHE 69 HA 0.04 0.06 0.78 -0.75 4.62 4.75 2dlwA13 PHE 69 HB2 0.09 -0.02 0.01 -0.04 3.15 3.18 2dlwA13 PHE 69 HB3 0.19 -0.08 0.00 -0.04 3.06 3.13 2dlwA13 PHE 69 HD2 0.16 -0.00 0.04 -0.04 7.28 7.43 2dlwA13 PHE 69 HE2 0.21 -0.01 -0.15 -0.04 7.38 7.38 2dlwA13 PHE 69 HZ 0.23 0.00 -0.21 -0.04 7.32 7.31 2dlwA13 SER 70 H -0.19 0.36 0.26 -0.55 8.46 8.35 2dlwA13 SER 70 HA -0.82 0.30 1.04 -0.75 4.49 4.26 2dlwA13 SER 70 HB2 -0.41 0.02 0.15 -0.04 3.95 3.66 2dlwA13 SER 70 HB3 -0.33 -0.17 -0.04 -0.04 3.93 3.35 2dlwA13 PHE 71 H -0.74 0.30 0.35 -0.55 8.34 7.70 2dlwA13 PHE 71 HA 0.02 0.03 0.78 -0.75 4.62 4.70 2dlwA13 PHE 71 HB2 0.13 0.08 0.15 -0.04 3.15 3.46 2dlwA13 PHE 71 HB3 -0.01 0.08 -0.09 -0.04 3.06 3.00 2dlwA13 PHE 71 HD2 -0.16 0.02 -0.50 -0.04 7.28 6.61 2dlwA13 PHE 71 HE2 -0.47 -0.00 -0.15 -0.04 7.38 6.73 2dlwA13 PHE 71 HZ -2.26 0.02 -0.10 -0.04 7.32 4.93 2dlwA13 GLU 72 H 0.34 0.58 0.37 -0.55 8.60 9.34 2dlwA13 GLU 72 HA 0.13 0.19 1.10 -0.75 4.29 4.96 2dlwA13 GLU 72 HB2 0.06 -0.02 0.02 -0.04 2.09 2.11 2dlwA13 GLU 72 HB3 0.10 -0.05 0.28 -0.04 1.99 2.28 2dlwA13 GLU 72 HG2 0.04 -0.05 0.00 -0.04 2.34 2.30 2dlwA13 GLU 72 HG3 0.07 0.06 -0.18 -0.04 2.34 2.24 2dlwA13 ALA 73 H 0.17 0.26 0.19 -0.55 8.40 8.47 2dlwA13 ALA 73 HA 0.06 0.16 0.92 -0.75 4.34 4.72 2dlwA13 ALA 73 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 2dlwA13 GLY 74 H 0.09 0.14 0.08 -0.55 8.43 8.20 2dlwA13 GLY 74 HA2 0.07 0.17 0.76 -0.51 4.01 4.50 2dlwA13 GLY 74 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 2dlwA13 ARG 75 H 0.04 0.18 0.15 -0.55 8.46 8.28 2dlwA13 ARG 75 HA 0.02 -0.01 0.28 -0.75 4.34 3.89 2dlwA13 ARG 75 HB2 0.01 0.09 0.04 -0.04 1.90 2.00 2dlwA13 ARG 75 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 2dlwA13 ARG 75 HG2 0.03 -0.05 0.11 -0.04 1.67 1.72 2dlwA13 ARG 75 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 2dlwA13 ARG 75 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2dlwA13 ARG 75 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 2dlwA13 ARG 76 H 0.00 -0.03 -0.37 -0.55 8.46 7.51 2dlwA13 ARG 76 HA -0.08 0.04 0.27 -0.75 4.34 3.81 2dlwA13 ARG 76 HB2 -0.29 -0.07 -0.02 -0.04 1.90 1.49 2dlwA13 ARG 76 HB3 -0.54 0.03 -0.05 -0.04 1.80 1.20 2dlwA13 ARG 76 HG2 0.05 -0.07 0.03 -0.04 1.67 1.64 2dlwA13 ARG 76 HG3 0.28 0.03 0.01 -0.04 1.67 1.95 2dlwA13 ARG 76 HD2 0.13 0.01 0.00 -0.04 3.22 3.31 2dlwA13 ARG 76 HD3 0.03 0.02 0.00 -0.04 3.22 3.22 2dlwA13 CYS 77 H -0.07 0.30 -0.44 -0.55 8.50 7.74 2dlwA13 CYS 77 HA -0.12 0.02 0.41 -0.75 4.58 4.13 2dlwA13 CYS 77 HB2 0.10 0.13 -0.04 -0.04 2.97 3.12 2dlwA13 CYS 77 HB3 0.21 -0.11 0.01 -0.04 2.97 3.04 2dlwA13 VAL 78 H -0.10 0.11 0.16 -0.55 8.24 7.86 2dlwA13 VAL 78 HA -0.05 0.15 0.40 -0.75 4.13 3.89 2dlwA13 VAL 78 HB -0.09 0.02 0.13 -0.04 2.12 2.13 2dlwA13 VAL 78 HG13 -0.23 -0.05 0.04 -0.04 0.97 0.69 2dlwA13 VAL 78 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 2dlwA13 SER 79 H -0.04 -0.02 -0.19 -0.55 8.46 7.67 2dlwA13 SER 79 HA -0.05 0.06 0.29 -0.75 4.49 4.03 2dlwA13 SER 79 HB2 0.25 -0.02 -0.06 -0.04 3.95 4.09 2dlwA13 SER 79 HB3 0.13 -0.04 0.03 -0.04 3.93 4.00 2dlwA13 GLY 80 H 0.11 0.03 -0.55 -0.55 8.43 7.48 2dlwA13 GLY 80 HA2 0.05 0.11 0.21 -0.51 4.01 3.86 2dlwA13 GLY 80 HA3 0.07 0.22 0.75 -0.51 4.01 4.54 2dlwA13 GLU 81 H 0.03 0.13 0.05 -0.55 8.60 8.26 2dlwA13 GLU 81 HA 0.06 0.17 0.35 -0.75 4.29 4.11 2dlwA13 GLU 81 HB2 0.01 0.04 0.07 -0.04 2.09 2.18 2dlwA13 GLU 81 HB3 0.02 -0.15 0.10 -0.04 1.99 1.92 2dlwA13 GLU 81 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 2dlwA13 GLU 81 HG3 -0.00 0.00 0.16 -0.04 2.34 2.46 2dlwA13 GLY 82 H 0.00 0.31 0.21 -0.55 8.43 8.40 2dlwA13 GLY 82 HA2 -0.12 0.04 0.31 -0.51 4.01 3.73 2dlwA13 GLY 82 HA3 -0.23 0.04 0.50 -0.51 4.01 3.81 2dlwA13 ASN 83 H -0.46 0.14 0.15 -0.55 8.53 7.81 2dlwA13 ASN 83 HA -0.23 0.26 0.88 -0.75 4.76 4.92 2dlwA13 ASN 83 HB2 -0.21 0.07 0.06 -0.04 2.88 2.77 2dlwA13 ASN 83 HB3 -0.18 0.03 -0.18 -0.04 2.79 2.42 2dlwA13 ASN 83 HD21 -0.19 0.07 -0.13 -0.04 7.03 6.74 2dlwA13 ASN 83 HD22 -0.19 -0.04 -0.06 -0.04 7.74 7.41 2dlwA13 PHE 84 H -0.40 0.34 0.22 -0.55 8.34 7.95 2dlwA13 PHE 84 HA -0.47 0.13 1.02 -0.75 4.62 4.55 2dlwA13 PHE 84 HB2 -1.58 -0.03 0.10 -0.04 3.15 1.61 2dlwA13 PHE 84 HB3 -0.85 0.07 -0.02 -0.04 3.06 2.22 2dlwA13 PHE 84 HD2 -0.27 0.01 -0.09 -0.04 7.28 6.89 2dlwA13 PHE 84 HE2 -0.00 0.07 -0.18 -0.04 7.38 7.23 2dlwA13 PHE 84 HZ 0.02 0.14 -0.32 -0.04 7.32 7.13 2dlwA13 GLU 85 H -0.42 0.20 0.20 -0.55 8.60 8.04 2dlwA13 GLU 85 HA -0.47 0.21 0.94 -0.75 4.29 4.22 2dlwA13 GLU 85 HB2 -0.21 0.00 0.05 -0.04 2.09 1.89 2dlwA13 GLU 85 HB3 -0.15 0.03 -0.08 -0.04 1.99 1.75 2dlwA13 GLU 85 HG2 -0.21 0.02 -0.15 -0.04 2.34 1.96 2dlwA13 GLU 85 HG3 -0.26 -0.07 -0.31 -0.04 2.34 1.66 2dlwA13 PHE 86 H -0.11 0.37 0.28 -0.55 8.34 8.34 2dlwA13 PHE 86 HA 0.06 0.28 1.04 -0.75 4.62 5.25 2dlwA13 PHE 86 HB2 0.23 0.05 0.22 -0.04 3.15 3.61 2dlwA13 PHE 86 HB3 0.19 -0.14 0.07 -0.04 3.06 3.14 2dlwA13 PHE 86 HD2 -0.04 0.06 -0.15 -0.04 7.28 7.10 2dlwA13 PHE 86 HE2 0.07 0.00 -0.17 -0.04 7.38 7.25 2dlwA13 PHE 86 HZ 0.22 0.01 -0.14 -0.04 7.32 7.36 2dlwA13 GLU 87 H 0.22 0.37 0.29 -0.55 8.60 8.94 2dlwA13 GLU 87 HA 0.10 0.20 0.66 -0.75 4.29 4.50 2dlwA13 GLU 87 HB2 0.12 -0.12 0.19 -0.04 2.09 2.23 2dlwA13 GLU 87 HB3 0.08 0.04 0.24 -0.04 1.99 2.30 2dlwA13 GLU 87 HG2 0.08 0.13 0.05 -0.04 2.34 2.56 2dlwA13 GLU 87 HG3 0.06 0.01 0.01 -0.04 2.34 2.39 2dlwA13 THR 88 H 0.26 -0.11 -0.85 -0.55 8.28 7.03 2dlwA13 THR 88 HA 0.12 0.14 0.51 -0.75 4.39 4.41 2dlwA13 THR 88 HB 0.16 0.05 0.00 -0.04 4.32 4.49 2dlwA13 THR 88 HG23 0.24 -0.01 -0.21 -0.04 1.22 1.20 2dlwA13 ARG 89 H 0.09 0.08 0.23 -0.55 8.46 8.30 2dlwA13 ARG 89 HA 0.07 0.26 0.93 -0.75 4.34 4.84 2dlwA13 ARG 89 HB2 0.06 -0.08 0.18 -0.04 1.90 2.02 2dlwA13 ARG 89 HB3 0.05 0.05 0.12 -0.04 1.80 1.98 2dlwA13 ARG 89 HG2 0.06 0.06 0.03 -0.04 1.67 1.78 2dlwA13 ARG 89 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 2dlwA13 ARG 89 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 2dlwA13 ARG 89 HD3 0.05 0.08 0.05 -0.04 3.22 3.36 2dlwA13 GLN 90 H 0.09 0.06 0.13 -0.55 8.47 8.20 2dlwA13 GLN 90 HA 0.06 0.22 0.59 -0.75 4.36 4.47 2dlwA13 GLN 90 HB2 0.19 -0.00 0.13 -0.04 2.15 2.42 2dlwA13 GLN 90 HB3 0.18 -0.05 0.19 -0.04 2.02 2.31 2dlwA13 GLN 90 HG2 0.06 0.06 0.06 -0.04 2.40 2.54 2dlwA13 GLN 90 HG3 0.07 0.00 0.07 -0.04 2.39 2.49 2dlwA13 GLN 90 HE21 0.03 -0.03 0.07 -0.04 6.97 6.99 2dlwA13 GLN 90 HE22 -0.02 0.05 0.04 -0.04 7.69 7.72 2dlwA13 GLY 91 H 0.05 0.19 -1.17 -0.55 8.43 6.95 2dlwA13 GLY 91 HA2 -0.25 -0.03 0.14 -0.51 4.01 3.37 2dlwA13 GLY 91 HA3 0.03 0.20 0.04 -0.51 4.01 3.77 2dlwA13 ASN 92 H 0.00 0.22 -0.66 -0.55 8.53 7.54 2dlwA13 ASN 92 HA 0.09 0.01 0.32 -0.75 4.76 4.42 2dlwA13 ASN 92 HB2 0.06 0.06 0.05 -0.04 2.88 3.01 2dlwA13 ASN 92 HB3 0.03 -0.00 0.08 -0.04 2.79 2.86 2dlwA13 ASN 92 HD21 0.15 -0.02 -0.00 -0.04 7.03 7.12 2dlwA13 ASN 92 HD22 0.08 0.02 -0.07 -0.04 7.74 7.73 2dlwA13 GLU 93 H -0.03 0.40 -0.02 -0.55 8.60 8.40 2dlwA13 GLU 93 HA -0.04 0.03 0.37 -0.75 4.29 3.89 2dlwA13 GLU 93 HB2 0.11 0.08 0.11 -0.04 2.09 2.35 2dlwA13 GLU 93 HB3 0.21 0.02 -0.06 -0.04 1.99 2.12 2dlwA13 GLU 93 HG2 0.06 -0.04 0.07 -0.04 2.34 2.39 2dlwA13 GLU 93 HG3 0.17 0.00 0.06 -0.04 2.34 2.53 2dlwA13 ILE 94 H -0.59 0.22 -0.32 -0.55 8.25 7.00 2dlwA13 ILE 94 HA -0.77 0.02 0.25 -0.75 4.18 2.93 2dlwA13 ILE 94 HB -1.17 0.13 0.02 -0.04 1.89 0.84 2dlwA13 ILE 94 HG12 -1.30 0.02 -0.19 -0.04 1.49 -0.02 2dlwA13 ILE 94 HG13 -1.49 -0.03 -0.15 -0.04 1.21 -0.49 2dlwA13 ILE 94 HG23 -0.49 -0.01 -0.23 -0.04 0.93 0.17 2dlwA13 ILE 94 HD13 -0.33 -0.02 -0.22 -0.04 0.88 0.27 2dlwA13 PHE 95 H -0.35 0.62 -0.16 -0.55 8.34 7.89 2dlwA13 PHE 95 HA -0.13 0.01 0.29 -0.75 4.62 4.05 2dlwA13 PHE 95 HB2 0.08 -0.02 -0.14 -0.04 3.15 3.03 2dlwA13 PHE 95 HB3 -0.08 0.12 0.12 -0.04 3.06 3.18 2dlwA13 PHE 95 HD2 0.24 0.00 -0.10 -0.04 7.28 7.38 2dlwA13 PHE 95 HE2 0.23 0.08 -0.01 -0.04 7.38 7.64 2dlwA13 PHE 95 HZ 0.09 0.02 0.03 -0.04 7.32 7.42 2dlwA13 LEU 96 H -0.12 0.69 -0.06 -0.55 8.37 8.33 2dlwA13 LEU 96 HA -0.48 -0.02 0.39 -0.75 4.35 3.48 2dlwA13 LEU 96 HB2 -0.11 0.08 0.16 -0.04 1.64 1.74 2dlwA13 LEU 96 HB3 -0.12 -0.04 0.00 -0.04 1.64 1.44 2dlwA13 LEU 96 HG 0.03 0.22 0.05 -0.04 1.64 1.89 2dlwA13 LEU 96 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 2dlwA13 LEU 96 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2dlwA13 ALA 97 H -0.18 0.76 -0.06 -0.55 8.40 8.37 2dlwA13 ALA 97 HA -0.09 -0.02 0.32 -0.75 4.34 3.79 2dlwA13 ALA 97 HB3 -0.09 0.05 0.07 -0.04 1.41 1.39 2dlwA13 LEU 98 H -0.28 0.40 -0.40 -0.55 8.37 7.54 2dlwA13 LEU 98 HA -0.50 -0.01 0.32 -0.75 4.35 3.41 2dlwA13 LEU 98 HB2 -0.48 0.25 0.15 -0.04 1.64 1.52 2dlwA13 LEU 98 HB3 -0.72 -0.02 -0.06 -0.04 1.64 0.80 2dlwA13 LEU 98 HG -0.77 -0.07 -0.05 -0.04 1.64 0.72 2dlwA13 LEU 98 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.70 2dlwA13 LEU 98 HD23 -0.75 -0.01 -0.07 -0.04 0.89 0.02 2dlwA13 GLU 99 H -0.31 0.42 0.01 -0.55 8.60 8.18 2dlwA13 GLU 99 HA -0.03 -0.01 0.37 -0.75 4.29 3.88 2dlwA13 GLU 99 HB2 -0.36 0.09 0.22 -0.04 2.09 2.00 2dlwA13 GLU 99 HB3 -0.14 -0.03 -0.02 -0.04 1.99 1.77 2dlwA13 GLU 99 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 2dlwA13 GLU 99 HG3 -0.33 -0.03 0.02 -0.04 2.34 1.96 2dlwA13 GLU 100 H -0.16 0.73 -0.08 -0.55 8.60 8.55 2dlwA13 GLU 100 HA -0.06 -0.03 0.35 -0.75 4.29 3.79 2dlwA13 GLU 100 HB2 -0.09 0.11 0.05 -0.04 2.09 2.12 2dlwA13 GLU 100 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.84 2dlwA13 GLU 100 HG2 -0.05 -0.03 0.00 -0.04 2.34 2.22 2dlwA13 GLU 100 HG3 -0.09 0.00 -0.04 -0.04 2.34 2.17 2dlwA13 ALA 101 H -0.11 0.68 -0.13 -0.55 8.40 8.29 2dlwA13 ALA 101 HA -0.02 -0.05 0.44 -0.75 4.34 3.96 2dlwA13 ALA 101 HB3 -0.08 0.05 0.14 -0.04 1.41 1.48 2dlwA13 ILE 102 H -0.14 0.74 0.02 -0.55 8.25 8.33 2dlwA13 ILE 102 HA 0.01 -0.03 0.38 -0.75 4.18 3.79 2dlwA13 ILE 102 HB -0.02 0.10 0.14 -0.04 1.89 2.07 2dlwA13 ILE 102 HG12 -0.00 -0.10 -0.01 -0.04 1.49 1.34 2dlwA13 ILE 102 HG13 -0.27 0.20 0.08 -0.04 1.21 1.18 2dlwA13 ILE 102 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2dlwA13 ILE 102 HD13 0.12 -0.04 -0.15 -0.04 0.88 0.77 2dlwA13 SER 103 H -0.03 0.63 -0.21 -0.55 8.46 8.31 2dlwA13 SER 103 HA -0.00 -0.06 0.34 -0.75 4.49 4.01 2dlwA13 SER 103 HB2 -0.02 0.06 0.14 -0.04 3.95 4.08 2dlwA13 SER 103 HB3 -0.02 0.12 0.12 -0.04 3.93 4.11 2dlwA13 ALA 104 H -0.01 0.43 -0.19 -0.55 8.40 8.08 2dlwA13 ALA 104 HA 0.00 -0.04 0.44 -0.75 4.34 3.99 2dlwA13 ALA 104 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2dlwA13 GLN 105 H 0.02 0.42 0.01 -0.55 8.47 8.37 2dlwA13 GLN 105 HA 0.03 -0.04 0.32 -0.75 4.36 3.91 2dlwA13 GLN 105 HB2 0.04 0.15 0.19 -0.04 2.15 2.49 2dlwA13 GLN 105 HB3 0.05 -0.10 0.03 -0.04 2.02 1.95 2dlwA13 GLN 105 HG2 0.06 -0.09 0.05 -0.04 2.40 2.38 2dlwA13 GLN 105 HG3 0.06 0.16 0.02 -0.04 2.39 2.58 2dlwA13 GLN 105 HE21 0.06 0.02 0.04 -0.04 6.97 7.04 2dlwA13 GLN 105 HE22 0.10 -0.10 0.09 -0.04 7.69 7.74 2dlwA13 LYS 106 H 0.02 0.46 -0.36 -0.55 8.42 7.98 2dlwA13 LYS 106 HA 0.01 -0.08 0.35 -0.75 4.32 3.85 2dlwA13 LYS 106 HB2 0.01 0.31 0.16 -0.04 1.87 2.31 2dlwA13 LYS 106 HB3 0.01 -0.11 -0.02 -0.04 1.79 1.63 2dlwA13 LYS 106 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.43 2dlwA13 LYS 106 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.36 2dlwA13 LYS 106 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2dlwA13 LYS 106 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 2dlwA13 LYS 106 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dlwA13 LYS 106 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2dlwA13 ASN 107 H 0.01 0.35 -0.09 -0.55 8.53 8.26 2dlwA13 ASN 107 HA 0.00 -0.13 0.50 -0.75 4.76 4.38 2dlwA13 ASN 107 HB2 0.00 -0.07 0.15 -0.04 2.88 2.92 2dlwA13 ASN 107 HB3 0.01 0.10 0.19 -0.04 2.79 3.05 2dlwA13 ASN 107 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.89 2dlwA13 ASN 107 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 2dlwA13 SER 108 H 0.01 0.02 0.26 -0.55 8.46 8.20 2dlwA13 SER 108 HA 0.01 0.18 0.69 -0.75 4.49 4.61 2dlwA13 SER 108 HB2 0.00 -0.07 0.10 -0.04 3.95 3.94 2dlwA13 SER 108 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 2dlwA13 GLY 109 H 0.01 0.17 0.01 -0.55 8.43 8.07 2dlwA13 GLY 109 HA2 0.00 0.05 0.48 -0.51 4.01 4.03 2dlwA13 GLY 109 HA3 0.01 0.08 0.33 -0.51 4.01 3.91 2dlwA13 PRO 110 HA 0.00 -0.01 0.50 -0.51 4.44 4.43 2dlwA13 PRO 110 HB2 0.01 0.24 0.08 -0.04 2.28 2.56 2dlwA13 PRO 110 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 2dlwA13 PRO 110 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 2dlwA13 PRO 110 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dlwA13 PRO 110 HD2 0.01 0.15 0.12 -0.04 3.68 3.92 2dlwA13 PRO 110 HD3 0.01 0.11 0.15 -0.04 3.65 3.87 2dlwA13 SER 111 H 0.00 0.11 0.22 -0.55 8.46 8.24 2dlwA13 SER 111 HA 0.01 0.08 0.36 -0.75 4.49 4.18 2dlwA13 SER 111 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 2dlwA13 SER 111 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2dlwA13 SER 112 H 0.01 0.06 -0.24 -0.55 8.46 7.73 2dlwA13 SER 112 HA 0.01 0.23 0.77 -0.75 4.49 4.74 2dlwA13 SER 112 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 2dlwA13 SER 112 HB3 0.01 0.01 -0.18 -0.04 3.93 3.73 2dlwA13 GLY 113 H 0.01 0.14 0.03 -0.55 8.43 8.06 2dlwA13 GLY 113 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 2dlwA13 GLY 113 HA3 0.01 0.07 0.19 -0.51 4.01 3.76