============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 26 0.900 7.143 6.686 1.664 -99.200 -91.000 TRP 29 1.040 5.738 -4.013 1.260 -99.200 -91.000 TRP6 29 1.020 4.678 -2.267 0.080 -99.200 -91.000 HIS 37 0.900 5.864 -9.530 -10.365 -99.200 -91.000 TYR 38 0.840 8.073 -6.515 -3.812 -99.200 -91.000 TYR 74 0.840 -7.649 7.283 -1.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkmA18 GLY 1 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.61 2dkmA18 GLY 1 HA3 -0.01 -0.08 0.24 -0.51 4.01 3.65 2dkmA18 SER 2 H -0.01 0.18 0.14 -0.55 8.46 8.23 2dkmA18 SER 2 HA -0.00 0.14 0.68 -0.75 4.49 4.55 2dkmA18 SER 2 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.99 2dkmA18 SER 2 HB3 -0.01 0.07 -0.12 -0.04 3.93 3.83 2dkmA18 SER 3 H -0.00 0.10 0.15 -0.55 8.46 8.15 2dkmA18 SER 3 HA -0.00 0.12 0.61 -0.75 4.49 4.46 2dkmA18 SER 3 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dkmA18 SER 3 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 2dkmA18 GLY 4 H -0.00 0.15 0.16 -0.55 8.43 8.18 2dkmA18 GLY 4 HA2 -0.01 0.20 0.96 -0.51 4.01 4.65 2dkmA18 GLY 4 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 2dkmA18 SER 5 H -0.01 0.31 0.16 -0.55 8.46 8.37 2dkmA18 SER 5 HA -0.00 0.09 0.73 -0.75 4.49 4.56 2dkmA18 SER 5 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2dkmA18 SER 5 HB3 -0.00 -0.01 -0.25 -0.04 3.93 3.63 2dkmA18 SER 6 H -0.00 0.09 0.15 -0.55 8.46 8.16 2dkmA18 SER 6 HA -0.00 0.17 0.70 -0.75 4.49 4.60 2dkmA18 SER 6 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2dkmA18 SER 6 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dkmA18 GLY 7 H -0.00 0.21 0.04 -0.55 8.43 8.14 2dkmA18 GLY 7 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2dkmA18 GLY 7 HA3 -0.00 0.08 0.47 -0.51 4.01 4.05 2dkmA18 PRO 8 HA -0.00 0.06 0.41 -0.51 4.44 4.39 2dkmA18 PRO 8 HB2 -0.01 0.09 0.14 -0.04 2.28 2.47 2dkmA18 PRO 8 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2dkmA18 PRO 8 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 2dkmA18 PRO 8 HG3 -0.01 0.03 0.04 -0.04 2.03 2.06 2dkmA18 PRO 8 HD2 -0.00 0.06 0.05 -0.04 3.68 3.74 2dkmA18 PRO 8 HD3 -0.00 0.12 0.05 -0.04 3.65 3.78 2dkmA18 LEU 9 H -0.00 0.10 0.06 -0.55 8.37 7.98 2dkmA18 LEU 9 HA 0.01 0.13 0.42 -0.75 4.35 4.15 2dkmA18 LEU 9 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 2dkmA18 LEU 9 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2dkmA18 LEU 9 HG 0.00 -0.06 -0.19 -0.04 1.64 1.35 2dkmA18 LEU 9 HD13 0.02 0.03 -0.18 -0.04 0.93 0.76 2dkmA18 LEU 9 HD23 -0.01 0.05 -0.19 -0.04 0.89 0.70 2dkmA18 PRO 10 HA 0.01 0.11 0.48 -0.51 4.44 4.52 2dkmA18 PRO 10 HB2 0.02 0.08 0.08 -0.04 2.28 2.42 2dkmA18 PRO 10 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 2dkmA18 PRO 10 HG2 0.04 -0.11 0.21 -0.04 2.03 2.12 2dkmA18 PRO 10 HG3 0.02 0.05 0.15 -0.04 2.03 2.21 2dkmA18 PRO 10 HD2 0.02 0.00 0.21 -0.04 3.68 3.87 2dkmA18 PRO 10 HD3 0.01 0.19 0.22 -0.04 3.65 4.04 2dkmA18 PRO 11 HA -0.02 -0.02 0.41 -0.51 4.44 4.30 2dkmA18 PRO 11 HB2 -0.06 0.18 0.00 -0.04 2.28 2.36 2dkmA18 PRO 11 HB3 -0.04 -0.06 0.18 -0.04 2.02 2.05 2dkmA18 PRO 11 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.95 2dkmA18 PRO 11 HG3 -0.03 -0.04 0.09 -0.04 2.03 2.02 2dkmA18 PRO 11 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2dkmA18 PRO 11 HD3 -0.01 0.37 0.36 -0.04 3.65 4.33 2dkmA18 PRO 12 HA 0.03 0.04 0.46 -0.51 4.44 4.46 2dkmA18 PRO 12 HB2 -0.21 -0.00 -0.05 -0.04 2.28 1.98 2dkmA18 PRO 12 HB3 -0.32 0.07 0.04 -0.04 2.02 1.77 2dkmA18 PRO 12 HG2 -0.30 0.12 0.21 -0.04 2.03 2.01 2dkmA18 PRO 12 HG3 -0.67 -0.03 0.00 -0.04 2.03 1.29 2dkmA18 PRO 12 HD2 -0.14 0.21 0.24 -0.04 3.68 3.94 2dkmA18 PRO 12 HD3 -0.15 0.01 0.14 -0.04 3.65 3.60 2dkmA18 ARG 13 H 0.03 0.04 0.23 -0.55 8.46 8.21 2dkmA18 ARG 13 HA -0.01 0.26 0.91 -0.75 4.34 4.75 2dkmA18 ARG 13 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.84 2dkmA18 ARG 13 HB3 -0.00 0.07 -0.02 -0.04 1.80 1.81 2dkmA18 ARG 13 HG2 0.01 0.20 0.07 -0.04 1.67 1.91 2dkmA18 ARG 13 HG3 0.03 -0.22 0.18 -0.04 1.67 1.61 2dkmA18 ARG 13 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 2dkmA18 ARG 13 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2dkmA18 ALA 14 H 0.05 -0.01 0.14 -0.55 8.40 8.03 2dkmA18 ALA 14 HA 0.03 0.18 0.53 -0.75 4.34 4.33 2dkmA18 ALA 14 HB3 0.03 0.00 0.16 -0.04 1.41 1.57 2dkmA18 LEU 15 H 0.04 0.60 -0.32 -0.55 8.37 8.15 2dkmA18 LEU 15 HA 0.16 0.13 0.59 -0.75 4.35 4.48 2dkmA18 LEU 15 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 2dkmA18 LEU 15 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 2dkmA18 LEU 15 HG 0.12 -0.06 -0.17 -0.04 1.64 1.50 2dkmA18 LEU 15 HD13 -0.06 -0.05 -0.35 -0.04 0.93 0.43 2dkmA18 LEU 15 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 2dkmA18 THR 16 H 0.07 0.71 0.39 -0.55 8.28 8.90 2dkmA18 THR 16 HA 0.02 0.13 0.95 -0.75 4.39 4.73 2dkmA18 THR 16 HB -0.01 0.02 0.03 -0.04 4.32 4.32 2dkmA18 THR 16 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.10 2dkmA18 LEU 17 H 0.01 0.15 0.13 -0.55 8.37 8.11 2dkmA18 LEU 17 HA -0.01 0.05 0.67 -0.75 4.35 4.32 2dkmA18 LEU 17 HB2 0.02 0.01 0.14 -0.04 1.64 1.76 2dkmA18 LEU 17 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2dkmA18 LEU 17 HG 0.03 0.07 0.07 -0.04 1.64 1.77 2dkmA18 LEU 17 HD13 0.05 0.03 0.07 -0.04 0.93 1.04 2dkmA18 LEU 17 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 2dkmA18 ALA 18 H -0.12 0.21 0.07 -0.55 8.40 8.01 2dkmA18 ALA 18 HA -0.07 0.09 0.40 -0.75 4.34 4.01 2dkmA18 ALA 18 HB3 -0.25 -0.01 -0.06 -0.04 1.41 1.04 2dkmA18 ALA 19 H 0.05 0.24 0.07 -0.55 8.40 8.21 2dkmA18 ALA 19 HA 0.03 0.14 0.51 -0.75 4.34 4.27 2dkmA18 ALA 19 HB3 0.07 0.02 -0.09 -0.04 1.41 1.37 2dkmA18 VAL 20 H 0.03 0.19 0.11 -0.55 8.24 8.03 2dkmA18 VAL 20 HA 0.05 0.20 1.09 -0.75 4.13 4.71 2dkmA18 VAL 20 HB 0.03 0.02 0.05 -0.04 2.12 2.18 2dkmA18 VAL 20 HG13 0.02 -0.02 0.15 -0.04 0.97 1.08 2dkmA18 VAL 20 HG23 0.04 0.02 0.05 -0.04 0.95 1.01 2dkmA18 THR 21 H 0.04 0.42 0.29 -0.55 8.28 8.48 2dkmA18 THR 21 HA 0.02 0.22 1.01 -0.75 4.39 4.90 2dkmA18 THR 21 HB 0.02 -0.14 0.17 -0.04 4.32 4.33 2dkmA18 THR 21 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2dkmA18 PRO 22 HA 0.04 0.12 0.29 -0.51 4.44 4.38 2dkmA18 PRO 22 HB2 0.02 0.03 0.04 -0.04 2.28 2.34 2dkmA18 PRO 22 HB3 0.02 0.06 -0.04 -0.04 2.02 2.03 2dkmA18 PRO 22 HG2 0.02 0.05 -0.03 -0.04 2.03 2.02 2dkmA18 PRO 22 HG3 0.02 0.03 -0.01 -0.04 2.03 2.03 2dkmA18 PRO 22 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2dkmA18 PRO 22 HD3 0.02 0.19 0.15 -0.04 3.65 3.97 2dkmA18 ARG 23 H 0.02 -0.11 -0.72 -0.55 8.46 7.10 2dkmA18 ARG 23 HA 0.02 0.31 0.82 -0.75 4.34 4.74 2dkmA18 ARG 23 HB2 0.00 -0.04 0.00 -0.04 1.90 1.83 2dkmA18 ARG 23 HB3 0.01 0.07 -0.03 -0.04 1.80 1.80 2dkmA18 ARG 23 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 2dkmA18 ARG 23 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 2dkmA18 ARG 23 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 2dkmA18 ARG 23 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2dkmA18 THR 24 H 0.02 0.01 -0.10 -0.55 8.28 7.66 2dkmA18 THR 24 HA -0.01 0.24 0.68 -0.75 4.39 4.55 2dkmA18 THR 24 HB -0.01 0.10 -0.03 -0.04 4.32 4.34 2dkmA18 THR 24 HG23 -0.01 -0.06 -0.29 -0.04 1.22 0.82 2dkmA18 VAL 25 H 0.01 0.73 0.24 -0.55 8.24 8.67 2dkmA18 VAL 25 HA 0.06 0.14 1.04 -0.75 4.13 4.62 2dkmA18 VAL 25 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 2dkmA18 VAL 25 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 2dkmA18 VAL 25 HG23 0.05 -0.00 -0.28 -0.04 0.95 0.68 2dkmA18 HIS 26 H 0.13 0.39 0.29 -0.55 8.41 8.67 2dkmA18 HIS 26 HA 0.01 0.29 1.14 -0.75 4.63 5.32 2dkmA18 HIS 26 HB2 -0.00 -0.01 -0.05 -0.04 3.26 3.16 2dkmA18 HIS 26 HB3 0.00 -0.17 0.12 -0.04 3.20 3.11 2dkmA18 HIS 26 HD2 -0.02 0.25 -0.06 -0.04 6.97 7.09 2dkmA18 HIS 26 HE1 -0.05 -0.00 -0.08 -0.04 7.75 7.57 2dkmA18 LEU 27 H 0.08 0.56 0.36 -0.55 8.37 8.83 2dkmA18 LEU 27 HA -0.06 0.03 0.91 -0.75 4.35 4.48 2dkmA18 LEU 27 HB2 0.13 0.00 -0.23 -0.04 1.64 1.50 2dkmA18 LEU 27 HB3 0.29 -0.03 -0.00 -0.04 1.64 1.86 2dkmA18 LEU 27 HG 0.25 0.00 -0.06 -0.04 1.64 1.79 2dkmA18 LEU 27 HD13 0.07 0.02 -0.15 -0.04 0.93 0.83 2dkmA18 LEU 27 HD23 0.21 0.00 -0.12 -0.04 0.89 0.94 2dkmA18 THR 28 H -0.02 0.45 0.26 -0.55 8.28 8.42 2dkmA18 THR 28 HA -0.54 0.17 0.82 -0.75 4.39 4.09 2dkmA18 THR 28 HB -0.26 0.04 0.00 -0.04 4.32 4.05 2dkmA18 THR 28 HG23 -0.41 0.01 -0.15 -0.04 1.22 0.63 2dkmA18 TRP 29 H -0.86 0.35 0.14 -0.55 7.97 7.05 2dkmA18 TRP 29 HA -0.07 0.39 0.85 -0.75 4.62 5.04 2dkmA18 TRP 29 HB2 -0.07 -0.16 -0.02 -0.04 3.23 2.94 2dkmA18 TRP 29 HB3 -0.07 0.00 -0.18 -0.04 3.23 2.94 2dkmA18 TRP 29 HD1 -0.17 0.31 -0.34 -0.04 7.22 6.98 2dkmA18 TRP 29 HE1 -0.61 -0.06 -0.13 -0.04 10.20 9.36 2dkmA18 TRP 29 HE3 -0.07 -0.13 -0.26 -0.04 7.59 7.10 2dkmA18 TRP 29 HZ2 -0.16 0.00 -0.18 -0.04 7.44 7.06 2dkmA18 TRP 29 HZ3 -0.03 -0.09 -0.16 -0.04 7.13 6.80 2dkmA18 TRP 29 HH2 -0.01 -0.06 -0.26 -0.04 7.19 6.82 2dkmA18 GLN 30 H 0.23 -0.02 0.07 -0.55 8.47 8.20 2dkmA18 GLN 30 HA 0.00 0.16 0.62 -0.75 4.36 4.39 2dkmA18 GLN 30 HB2 0.08 -0.24 0.19 -0.04 2.15 2.14 2dkmA18 GLN 30 HB3 0.06 0.16 -0.02 -0.04 2.02 2.17 2dkmA18 GLN 30 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 2dkmA18 GLN 30 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 2dkmA18 GLN 30 HE21 -0.01 -0.02 -0.18 -0.04 6.97 6.71 2dkmA18 GLN 30 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2dkmA18 PRO 31 HA 0.02 0.01 0.43 -0.51 4.44 4.38 2dkmA18 PRO 31 HB2 0.06 0.13 -0.01 -0.04 2.28 2.42 2dkmA18 PRO 31 HB3 -0.02 0.01 0.13 -0.04 2.02 2.09 2dkmA18 PRO 31 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2dkmA18 PRO 31 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2dkmA18 PRO 31 HD2 -0.00 0.03 0.25 -0.04 3.68 3.91 2dkmA18 PRO 31 HD3 -0.08 0.22 0.27 -0.04 3.65 4.02 2dkmA18 SER 32 H 0.21 0.07 0.13 -0.55 8.46 8.33 2dkmA18 SER 32 HA 0.09 0.21 0.58 -0.75 4.49 4.60 2dkmA18 SER 32 HB2 0.14 0.11 0.05 -0.04 3.95 4.21 2dkmA18 SER 32 HB3 0.22 -0.07 -0.00 -0.04 3.93 4.04 2dkmA18 ALA 33 H 0.06 0.20 0.11 -0.55 8.40 8.22 2dkmA18 ALA 33 HA 0.05 0.20 0.82 -0.75 4.34 4.66 2dkmA18 ALA 33 HB3 0.03 0.01 0.14 -0.04 1.41 1.56 2dkmA18 GLY 34 H 0.05 0.37 -0.15 -0.55 8.43 8.15 2dkmA18 GLY 34 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2dkmA18 GLY 34 HA3 0.02 0.17 0.74 -0.51 4.01 4.43 2dkmA18 ALA 35 H 0.04 0.05 -0.27 -0.55 8.40 7.67 2dkmA18 ALA 35 HA -0.08 -0.04 0.23 -0.75 4.34 3.70 2dkmA18 ALA 35 HB3 -0.01 0.02 -0.25 -0.04 1.41 1.13 2dkmA18 THR 36 H -0.10 0.11 0.33 -0.55 8.28 8.06 2dkmA18 THR 36 HA -0.07 0.13 0.63 -0.75 4.39 4.33 2dkmA18 THR 36 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2dkmA18 THR 36 HG23 0.14 0.00 0.08 -0.04 1.22 1.41 2dkmA18 HIS 37 H -0.36 0.44 0.22 -0.55 8.41 8.17 2dkmA18 HIS 37 HA -0.43 0.24 0.81 -0.75 4.63 4.50 2dkmA18 HIS 37 HB2 -0.08 -0.01 0.00 -0.04 3.26 3.14 2dkmA18 HIS 37 HB3 -0.10 0.02 -0.15 -0.04 3.20 2.92 2dkmA18 HIS 37 HD2 -0.02 0.00 -0.25 -0.04 6.97 6.66 2dkmA18 HIS 37 HE1 -0.03 -0.06 -0.06 -0.04 7.75 7.56 2dkmA18 TYR 38 H -0.02 0.34 0.16 -0.55 8.29 8.22 2dkmA18 TYR 38 HA -0.03 0.05 1.13 -0.75 4.56 4.95 2dkmA18 TYR 38 HB2 0.25 0.04 -0.09 -0.04 3.06 3.22 2dkmA18 TYR 38 HB3 0.09 -0.03 -0.17 -0.04 2.98 2.83 2dkmA18 TYR 38 HD2 0.14 0.10 -0.17 -0.04 7.15 7.18 2dkmA18 TYR 38 HE2 0.09 0.08 -0.22 -0.04 6.85 6.76 2dkmA18 LEU 39 H 0.07 0.76 0.34 -0.55 8.37 9.00 2dkmA18 LEU 39 HA 0.11 0.12 0.85 -0.75 4.35 4.68 2dkmA18 LEU 39 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 2dkmA18 LEU 39 HB3 0.02 -0.01 0.15 -0.04 1.64 1.76 2dkmA18 LEU 39 HG 0.03 -0.01 -0.10 -0.04 1.64 1.52 2dkmA18 LEU 39 HD13 0.02 0.02 -0.44 -0.04 0.93 0.49 2dkmA18 LEU 39 HD23 0.06 -0.00 -0.18 -0.04 0.89 0.73 2dkmA18 VAL 40 H 0.08 0.70 0.35 -0.55 8.24 8.83 2dkmA18 VAL 40 HA -0.04 0.29 1.03 -0.75 4.13 4.66 2dkmA18 VAL 40 HB 0.11 0.07 0.10 -0.04 2.12 2.36 2dkmA18 VAL 40 HG13 0.07 0.00 -0.26 -0.04 0.97 0.74 2dkmA18 VAL 40 HG23 0.19 -0.01 -0.22 -0.04 0.95 0.87 2dkmA18 ARG 41 H -0.03 0.60 0.25 -0.55 8.46 8.73 2dkmA18 ARG 41 HA 0.01 0.07 0.89 -0.75 4.34 4.56 2dkmA18 ARG 41 HB2 -0.01 0.01 0.18 -0.04 1.90 2.03 2dkmA18 ARG 41 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 2dkmA18 ARG 41 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2dkmA18 ARG 41 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.49 2dkmA18 ARG 41 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2dkmA18 ARG 41 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 2dkmA18 CYS 42 H 0.01 0.68 0.21 -0.55 8.50 8.86 2dkmA18 CYS 42 HA 0.02 0.12 0.88 -0.75 4.58 4.86 2dkmA18 CYS 42 HB2 -0.01 -0.01 -0.13 -0.04 2.97 2.78 2dkmA18 CYS 42 HB3 -0.00 -0.06 0.06 -0.04 2.97 2.93 2dkmA18 SER 43 H 0.08 0.27 0.06 -0.55 8.46 8.33 2dkmA18 SER 43 HA 0.09 0.15 0.71 -0.75 4.49 4.68 2dkmA18 SER 43 HB2 0.04 0.02 -0.05 -0.04 3.95 3.91 2dkmA18 SER 43 HB3 0.04 0.13 0.02 -0.04 3.93 4.08 2dkmA18 PRO 44 HA -0.02 0.08 0.63 -0.51 4.44 4.62 2dkmA18 PRO 44 HB2 -0.04 0.11 0.06 -0.04 2.28 2.37 2dkmA18 PRO 44 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 2dkmA18 PRO 44 HG2 0.02 0.12 0.07 -0.04 2.03 2.20 2dkmA18 PRO 44 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2dkmA18 PRO 44 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 2dkmA18 PRO 44 HD3 0.11 0.11 0.15 -0.04 3.65 3.98 2dkmA18 ALA 45 H -0.13 0.68 0.33 -0.55 8.40 8.74 2dkmA18 ALA 45 HA -0.01 0.10 0.43 -0.75 4.34 4.10 2dkmA18 ALA 45 HB3 -0.05 -0.04 -0.06 -0.04 1.41 1.22 2dkmA18 SER 46 H -0.08 0.04 0.03 -0.55 8.46 7.91 2dkmA18 SER 46 HA -0.03 0.14 0.60 -0.75 4.49 4.45 2dkmA18 SER 46 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.97 2dkmA18 SER 46 HB3 -0.05 0.06 0.16 -0.04 3.93 4.05 2dkmA18 PRO 47 HA -0.01 0.17 0.33 -0.51 4.44 4.42 2dkmA18 PRO 47 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.26 2dkmA18 PRO 47 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 2dkmA18 PRO 47 HG2 -0.01 -0.02 -0.00 -0.04 2.03 1.96 2dkmA18 PRO 47 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dkmA18 PRO 47 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 2dkmA18 PRO 47 HD3 -0.02 0.27 0.26 -0.04 3.65 4.13 2dkmA18 LYS 48 H -0.02 -0.06 -0.75 -0.55 8.42 7.04 2dkmA18 LYS 48 HA -0.01 -0.03 0.45 -0.75 4.32 3.98 2dkmA18 LYS 48 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 2dkmA18 LYS 48 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2dkmA18 LYS 48 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2dkmA18 LYS 48 HG3 -0.01 0.05 -0.36 -0.04 1.46 1.10 2dkmA18 LYS 48 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2dkmA18 LYS 48 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2dkmA18 LYS 48 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dkmA18 LYS 48 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dkmA18 GLY 49 H -0.00 0.06 0.15 -0.55 8.43 8.09 2dkmA18 GLY 49 HA2 0.00 -0.09 0.39 -0.51 4.01 3.80 2dkmA18 GLY 49 HA3 0.00 0.18 0.66 -0.51 4.01 4.35 2dkmA18 GLU 50 H 0.01 0.09 0.06 -0.55 8.60 8.21 2dkmA18 GLU 50 HA 0.01 0.26 0.75 -0.75 4.29 4.55 2dkmA18 GLU 50 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2dkmA18 GLU 50 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2dkmA18 GLU 50 HG2 0.00 -0.06 0.14 -0.04 2.34 2.38 2dkmA18 GLU 50 HG3 0.01 0.01 0.18 -0.04 2.34 2.50 2dkmA18 GLU 51 H 0.01 0.42 -0.19 -0.55 8.60 8.30 2dkmA18 GLU 51 HA 0.02 0.06 0.80 -0.75 4.29 4.42 2dkmA18 GLU 51 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 2dkmA18 GLU 51 HB3 0.03 0.07 0.04 -0.04 1.99 2.08 2dkmA18 GLU 51 HG2 0.04 0.02 -0.20 -0.04 2.34 2.16 2dkmA18 GLU 51 HG3 0.03 0.06 -0.18 -0.04 2.34 2.21 2dkmA18 GLU 52 H 0.02 0.08 0.13 -0.55 8.60 8.29 2dkmA18 GLU 52 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 2dkmA18 GLU 52 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2dkmA18 GLU 52 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2dkmA18 GLU 52 HG2 0.01 -0.01 0.12 -0.04 2.34 2.42 2dkmA18 GLU 52 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2dkmA18 GLU 53 H 0.01 0.03 0.19 -0.55 8.60 8.29 2dkmA18 GLU 53 HA 0.03 0.13 0.61 -0.75 4.29 4.30 2dkmA18 GLU 53 HB2 0.01 -0.08 0.12 -0.04 2.09 2.10 2dkmA18 GLU 53 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 2dkmA18 GLU 53 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 2dkmA18 GLU 53 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 2dkmA18 ARG 54 H 0.02 0.48 0.38 -0.55 8.46 8.79 2dkmA18 ARG 54 HA 0.01 0.11 0.75 -0.75 4.34 4.46 2dkmA18 ARG 54 HB2 0.01 0.06 0.10 -0.04 1.90 2.04 2dkmA18 ARG 54 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2dkmA18 ARG 54 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 2dkmA18 ARG 54 HG3 0.01 -0.09 0.01 -0.04 1.67 1.57 2dkmA18 ARG 54 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2dkmA18 ARG 54 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 2dkmA18 GLU 55 H 0.01 0.21 0.15 -0.55 8.60 8.42 2dkmA18 GLU 55 HA 0.02 0.13 0.89 -0.75 4.29 4.57 2dkmA18 GLU 55 HB2 0.02 -0.00 -0.10 -0.04 2.09 1.97 2dkmA18 GLU 55 HB3 0.02 0.06 -0.17 -0.04 1.99 1.86 2dkmA18 GLU 55 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2dkmA18 GLU 55 HG3 0.01 -0.04 0.11 -0.04 2.34 2.37 2dkmA18 VAL 56 H 0.04 0.85 0.33 -0.55 8.24 8.90 2dkmA18 VAL 56 HA 0.04 0.16 1.00 -0.75 4.13 4.57 2dkmA18 VAL 56 HB 0.05 0.04 0.07 -0.04 2.12 2.24 2dkmA18 VAL 56 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 2dkmA18 VAL 56 HG23 0.05 0.00 -0.05 -0.04 0.95 0.91 2dkmA18 GLN 57 H 0.06 0.16 0.22 -0.55 8.47 8.36 2dkmA18 GLN 57 HA 0.13 0.24 1.12 -0.75 4.36 5.10 2dkmA18 GLN 57 HB2 0.06 -0.04 0.09 -0.04 2.15 2.21 2dkmA18 GLN 57 HB3 0.10 0.02 -0.00 -0.04 2.02 2.09 2dkmA18 GLN 57 HG2 0.12 -0.01 -0.12 -0.04 2.40 2.35 2dkmA18 GLN 57 HG3 0.12 0.05 -0.04 -0.04 2.39 2.48 2dkmA18 GLN 57 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 2dkmA18 GLN 57 HE22 0.02 0.02 -0.08 -0.04 7.69 7.61 2dkmA18 VAL 58 H 0.22 0.46 0.26 -0.55 8.24 8.63 2dkmA18 VAL 58 HA 0.11 0.10 0.88 -0.75 4.13 4.46 2dkmA18 VAL 58 HB 0.12 -0.05 0.07 -0.04 2.12 2.22 2dkmA18 VAL 58 HG13 0.13 0.03 -0.32 -0.04 0.97 0.77 2dkmA18 VAL 58 HG23 0.33 0.01 -0.12 -0.04 0.95 1.13 2dkmA18 GLY 59 H 0.10 0.15 0.18 -0.55 8.43 8.31 2dkmA18 GLY 59 HA2 0.11 0.12 0.51 -0.51 4.01 4.24 2dkmA18 GLY 59 HA3 0.08 0.01 0.37 -0.51 4.01 3.96 2dkmA18 ARG 60 H 0.11 0.00 -0.20 -0.55 8.46 7.83 2dkmA18 ARG 60 HA 0.10 0.28 0.91 -0.75 4.34 4.87 2dkmA18 ARG 60 HB2 -0.08 0.01 0.04 -0.04 1.90 1.84 2dkmA18 ARG 60 HB3 -0.07 0.05 0.12 -0.04 1.80 1.86 2dkmA18 ARG 60 HG2 0.04 -0.01 -0.23 -0.04 1.67 1.42 2dkmA18 ARG 60 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2dkmA18 ARG 60 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2dkmA18 ARG 60 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2dkmA18 PRO 61 HA -0.71 0.09 0.26 -0.51 4.44 3.56 2dkmA18 PRO 61 HB2 -1.45 0.06 -0.01 -0.04 2.28 0.84 2dkmA18 PRO 61 HB3 -0.64 -0.00 -0.07 -0.04 2.02 1.26 2dkmA18 PRO 61 HG2 -0.45 0.03 0.01 -0.04 2.03 1.58 2dkmA18 PRO 61 HG3 -0.28 0.04 0.06 -0.04 2.03 1.81 2dkmA18 PRO 61 HD2 -0.18 0.07 0.21 -0.04 3.68 3.73 2dkmA18 PRO 61 HD3 -0.11 0.20 0.18 -0.04 3.65 3.88 2dkmA18 GLU 62 H -0.44 -0.01 -0.90 -0.55 8.60 6.71 2dkmA18 GLU 62 HA -0.74 0.29 1.07 -0.75 4.29 4.16 2dkmA18 GLU 62 HB2 -0.12 0.09 0.07 -0.04 2.09 2.09 2dkmA18 GLU 62 HB3 -0.34 -0.04 -0.00 -0.04 1.99 1.57 2dkmA18 GLU 62 HG2 -0.14 -0.09 0.09 -0.04 2.34 2.17 2dkmA18 GLU 62 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 2dkmA18 VAL 63 H -0.09 0.30 0.14 -0.55 8.24 8.04 2dkmA18 VAL 63 HA 0.08 0.16 0.91 -0.75 4.13 4.53 2dkmA18 VAL 63 HB 0.31 0.05 -0.17 -0.04 2.12 2.27 2dkmA18 VAL 63 HG13 0.33 0.00 -0.12 -0.04 0.97 1.13 2dkmA18 VAL 63 HG23 0.12 -0.03 -0.14 -0.04 0.95 0.85 2dkmA18 LEU 64 H 0.06 0.19 0.08 -0.55 8.37 8.16 2dkmA18 LEU 64 HA 0.11 0.36 1.12 -0.75 4.35 5.19 2dkmA18 LEU 64 HB2 -0.18 -0.01 -0.10 -0.04 1.64 1.30 2dkmA18 LEU 64 HB3 -0.06 -0.03 0.10 -0.04 1.64 1.61 2dkmA18 LEU 64 HG -0.05 -0.01 -0.38 -0.04 1.64 1.17 2dkmA18 LEU 64 HD13 -0.04 0.03 -0.32 -0.04 0.93 0.56 2dkmA18 LEU 64 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.56 2dkmA18 LEU 65 H 0.04 0.52 0.21 -0.55 8.37 8.59 2dkmA18 LEU 65 HA -0.01 0.07 0.65 -0.75 4.35 4.30 2dkmA18 LEU 65 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 2dkmA18 LEU 65 HB3 -0.09 0.10 -0.03 -0.04 1.64 1.59 2dkmA18 LEU 65 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 2dkmA18 LEU 65 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.71 2dkmA18 LEU 65 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 2dkmA18 ASP 66 H -0.03 0.15 0.18 -0.55 8.40 8.16 2dkmA18 ASP 66 HA -0.02 0.19 0.96 -0.75 4.63 5.01 2dkmA18 ASP 66 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 2dkmA18 ASP 66 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2dkmA18 GLY 67 H -0.01 0.15 0.20 -0.55 8.43 8.22 2dkmA18 GLY 67 HA2 -0.00 0.03 0.40 -0.51 4.01 3.93 2dkmA18 GLY 67 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 2dkmA18 LEU 68 H -0.00 0.24 -0.08 -0.55 8.37 7.98 2dkmA18 LEU 68 HA -0.01 0.20 0.76 -0.75 4.35 4.55 2dkmA18 LEU 68 HB2 0.01 -0.02 -0.45 -0.04 1.64 1.14 2dkmA18 LEU 68 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.47 2dkmA18 LEU 68 HG -0.10 0.07 -0.79 -0.04 1.64 0.78 2dkmA18 LEU 68 HD13 -0.07 -0.02 -0.33 -0.04 0.93 0.47 2dkmA18 LEU 68 HD23 -0.49 -0.01 -0.18 -0.04 0.89 0.18 2dkmA18 GLU 69 H 0.20 0.13 0.02 -0.55 8.60 8.40 2dkmA18 GLU 69 HA 0.06 0.24 0.95 -0.75 4.29 4.79 2dkmA18 GLU 69 HB2 0.06 0.04 0.03 -0.04 2.09 2.17 2dkmA18 GLU 69 HB3 0.10 -0.05 -0.08 -0.04 1.99 1.92 2dkmA18 GLU 69 HG2 0.20 -0.10 0.01 -0.04 2.34 2.40 2dkmA18 GLU 69 HG3 0.05 0.18 -0.31 -0.04 2.34 2.22 2dkmA18 PRO 70 HA 0.05 0.02 0.44 -0.51 4.44 4.44 2dkmA18 PRO 70 HB2 0.02 -0.03 0.19 -0.04 2.28 2.42 2dkmA18 PRO 70 HB3 0.03 -0.05 0.21 -0.04 2.02 2.17 2dkmA18 PRO 70 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 2dkmA18 PRO 70 HG3 0.02 -0.02 0.11 -0.04 2.03 2.10 2dkmA18 PRO 70 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 2dkmA18 PRO 70 HD3 0.04 0.33 0.25 -0.04 3.65 4.23 2dkmA18 GLY 71 H 0.03 0.44 0.03 -0.55 8.43 8.38 2dkmA18 GLY 71 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 2dkmA18 GLY 71 HA3 0.00 -0.06 0.38 -0.51 4.01 3.82 2dkmA18 ARG 72 H 0.00 0.15 0.05 -0.55 8.46 8.12 2dkmA18 ARG 72 HA -0.11 0.12 0.80 -0.75 4.34 4.40 2dkmA18 ARG 72 HB2 -0.04 0.15 -0.39 -0.04 1.90 1.57 2dkmA18 ARG 72 HB3 -0.21 0.00 -0.13 -0.04 1.80 1.43 2dkmA18 ARG 72 HG2 -0.36 -0.01 -0.03 -0.04 1.67 1.22 2dkmA18 ARG 72 HG3 -0.37 -0.19 0.15 -0.04 1.67 1.23 2dkmA18 ARG 72 HD2 -0.08 0.14 0.11 -0.04 3.22 3.34 2dkmA18 ARG 72 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.09 2dkmA18 ASP 73 H -0.25 0.14 0.20 -0.55 8.40 7.94 2dkmA18 ASP 73 HA -0.08 0.40 1.12 -0.75 4.63 5.32 2dkmA18 ASP 73 HB2 -0.11 -0.07 0.16 -0.04 2.71 2.66 2dkmA18 ASP 73 HB3 -0.07 -0.01 -0.00 -0.04 2.70 2.58 2dkmA18 TYR 74 H 0.06 0.72 0.33 -0.55 8.29 8.85 2dkmA18 TYR 74 HA 0.01 0.12 1.06 -0.75 4.56 4.99 2dkmA18 TYR 74 HB2 0.02 0.01 0.07 -0.04 3.06 3.11 2dkmA18 TYR 74 HB3 0.02 0.01 -0.09 -0.04 2.98 2.87 2dkmA18 TYR 74 HD2 0.01 0.04 -0.26 -0.04 7.15 6.89 2dkmA18 TYR 74 HE2 0.01 0.06 -0.11 -0.04 6.85 6.76 2dkmA18 GLU 75 H 0.10 0.61 0.18 -0.55 8.60 8.94 2dkmA18 GLU 75 HA 0.04 0.15 0.77 -0.75 4.29 4.50 2dkmA18 GLU 75 HB2 0.03 0.12 0.03 -0.04 2.09 2.23 2dkmA18 GLU 75 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 2dkmA18 GLU 75 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.20 2dkmA18 GLU 75 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.13 2dkmA18 VAL 76 H 0.05 0.34 0.16 -0.55 8.24 8.25 2dkmA18 VAL 76 HA 0.02 0.32 0.76 -0.75 4.13 4.48 2dkmA18 VAL 76 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 2dkmA18 VAL 76 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 2dkmA18 VAL 76 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 2dkmA18 SER 77 H -0.03 0.47 0.29 -0.55 8.46 8.64 2dkmA18 SER 77 HA -0.11 0.15 0.76 -0.75 4.49 4.54 2dkmA18 SER 77 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 2dkmA18 SER 77 HB3 -0.07 -0.05 -0.16 -0.04 3.93 3.61 2dkmA18 VAL 78 H -0.26 0.52 0.18 -0.55 8.24 8.13 2dkmA18 VAL 78 HA -0.29 0.27 0.99 -0.75 4.13 4.36 2dkmA18 VAL 78 HB -0.89 0.06 0.12 -0.04 2.12 1.36 2dkmA18 VAL 78 HG13 -1.09 -0.02 -0.17 -0.04 0.97 -0.36 2dkmA18 VAL 78 HG23 -1.03 -0.02 -0.22 -0.04 0.95 -0.37 2dkmA18 GLN 79 H -0.12 0.52 0.22 -0.55 8.47 8.54 2dkmA18 GLN 79 HA -0.10 0.24 0.86 -0.75 4.36 4.60 2dkmA18 GLN 79 HB2 -0.06 0.07 -0.18 -0.04 2.15 1.93 2dkmA18 GLN 79 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 2dkmA18 GLN 79 HG2 -0.03 -0.16 -0.46 -0.04 2.40 1.71 2dkmA18 GLN 79 HG3 -0.04 0.30 -0.08 -0.04 2.39 2.53 2dkmA18 GLN 79 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2dkmA18 GLN 79 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.55 2dkmA18 SER 80 H -0.02 0.24 0.10 -0.55 8.46 8.22 2dkmA18 SER 80 HA 0.24 0.09 0.55 -0.75 4.49 4.62 2dkmA18 SER 80 HB2 0.05 0.00 0.10 -0.04 3.95 4.06 2dkmA18 SER 80 HB3 0.12 -0.03 -0.08 -0.04 3.93 3.90 2dkmA18 LEU 81 H -0.23 0.60 0.58 -0.55 8.37 8.77 2dkmA18 LEU 81 HA -0.17 0.06 0.82 -0.75 4.35 4.30 2dkmA18 LEU 81 HB2 -1.06 0.10 0.09 -0.04 1.64 0.73 2dkmA18 LEU 81 HB3 -0.44 -0.02 -0.06 -0.04 1.64 1.08 2dkmA18 LEU 81 HG -0.07 0.05 -0.12 -0.04 1.64 1.45 2dkmA18 LEU 81 HD13 0.17 -0.00 -0.11 -0.04 0.93 0.94 2dkmA18 LEU 81 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 2dkmA18 ARG 82 H -0.11 0.52 0.16 -0.55 8.46 8.47 2dkmA18 ARG 82 HA -0.10 -0.14 0.87 -0.75 4.34 4.21 2dkmA18 ARG 82 HB2 -0.04 -0.07 -0.08 -0.04 1.90 1.67 2dkmA18 ARG 82 HB3 -0.03 0.11 0.10 -0.04 1.80 1.94 2dkmA18 ARG 82 HG2 -0.01 -0.01 0.14 -0.04 1.67 1.76 2dkmA18 ARG 82 HG3 -0.02 0.23 -0.24 -0.04 1.67 1.61 2dkmA18 ARG 82 HD2 -0.00 -0.16 -0.28 -0.04 3.22 2.74 2dkmA18 ARG 82 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2dkmA18 GLY 83 H -0.01 0.10 -0.61 -0.55 8.43 7.36 2dkmA18 GLY 83 HA2 0.17 0.00 0.24 -0.51 4.01 3.92 2dkmA18 GLY 83 HA3 0.05 0.24 0.95 -0.51 4.01 4.75 2dkmA18 PRO 84 HA 0.02 0.08 0.44 -0.51 4.44 4.47 2dkmA18 PRO 84 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2dkmA18 PRO 84 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2dkmA18 PRO 84 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 2dkmA18 PRO 84 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2dkmA18 PRO 84 HD2 0.02 0.35 0.04 -0.04 3.68 4.05 2dkmA18 PRO 84 HD3 0.02 0.10 0.20 -0.04 3.65 3.93 2dkmA18 GLU 85 H 0.00 0.17 -0.06 -0.55 8.60 8.17 2dkmA18 GLU 85 HA 0.00 0.21 0.90 -0.75 4.29 4.65 2dkmA18 GLU 85 HB2 -0.01 0.08 0.05 -0.04 2.09 2.18 2dkmA18 GLU 85 HB3 -0.00 -0.00 -0.07 -0.04 1.99 1.88 2dkmA18 GLU 85 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 2dkmA18 GLU 85 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.18 2dkmA18 GLY 86 H -0.01 0.15 0.08 -0.55 8.43 8.09 2dkmA18 GLY 86 HA2 -0.05 0.06 1.09 -0.51 4.01 4.59 2dkmA18 GLY 86 HA3 -0.04 -0.00 0.26 -0.51 4.01 3.71 2dkmA18 SER 87 H -0.03 0.21 0.11 -0.55 8.46 8.19 2dkmA18 SER 87 HA -0.02 0.16 0.78 -0.75 4.49 4.66 2dkmA18 SER 87 HB2 -0.02 0.13 0.08 -0.04 3.95 4.11 2dkmA18 SER 87 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 2dkmA18 GLU 88 H -0.03 0.16 0.17 -0.55 8.60 8.36 2dkmA18 GLU 88 HA -0.03 0.04 0.43 -0.75 4.29 3.98 2dkmA18 GLU 88 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 2dkmA18 GLU 88 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2dkmA18 GLU 88 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 2dkmA18 GLU 88 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2dkmA18 ALA 89 H -0.04 0.08 0.14 -0.55 8.40 8.05 2dkmA18 ALA 89 HA -0.07 0.14 0.49 -0.75 4.34 4.14 2dkmA18 ALA 89 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 2dkmA18 ARG 90 H -0.12 0.45 0.24 -0.55 8.46 8.47 2dkmA18 ARG 90 HA -0.07 0.13 0.98 -0.75 4.34 4.63 2dkmA18 ARG 90 HB2 -0.15 0.00 0.28 -0.04 1.90 1.99 2dkmA18 ARG 90 HB3 -0.09 0.05 0.10 -0.04 1.80 1.83 2dkmA18 ARG 90 HG2 -0.07 -0.07 -0.63 -0.04 1.67 0.86 2dkmA18 ARG 90 HG3 -0.07 -0.02 -0.13 -0.04 1.67 1.41 2dkmA18 ARG 90 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.11 2dkmA18 ARG 90 HD3 -0.04 0.03 0.04 -0.04 3.22 3.21 2dkmA18 GLY 91 H -0.06 0.16 0.09 -0.55 8.43 8.08 2dkmA18 GLY 91 HA2 -0.09 0.31 1.05 -0.51 4.01 4.78 2dkmA18 GLY 91 HA3 -0.04 -0.02 0.15 -0.51 4.01 3.59 2dkmA18 ILE 92 H -0.02 0.39 0.23 -0.55 8.25 8.31 2dkmA18 ILE 92 HA -0.00 0.18 0.90 -0.75 4.18 4.50 2dkmA18 ILE 92 HB 0.00 0.06 -0.12 -0.04 1.89 1.79 2dkmA18 ILE 92 HG12 0.02 0.08 -0.21 -0.04 1.49 1.34 2dkmA18 ILE 92 HG13 0.01 -0.07 0.13 -0.04 1.21 1.24 2dkmA18 ILE 92 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 2dkmA18 ILE 92 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2dkmA18 ARG 93 H 0.01 0.16 0.12 -0.55 8.46 8.19 2dkmA18 ARG 93 HA 0.02 0.07 0.53 -0.75 4.34 4.21 2dkmA18 ARG 93 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 2dkmA18 ARG 93 HB3 0.01 -0.01 0.20 -0.04 1.80 1.97 2dkmA18 ARG 93 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 2dkmA18 ARG 93 HG3 0.01 0.02 -0.34 -0.04 1.67 1.32 2dkmA18 ARG 93 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.07 2dkmA18 ARG 93 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 2dkmA18 ALA 94 H 0.05 0.37 0.35 -0.55 8.40 8.62 2dkmA18 ALA 94 HA 0.05 0.11 0.89 -0.75 4.34 4.64 2dkmA18 ALA 94 HB3 0.10 0.03 0.16 -0.04 1.41 1.67 2dkmA18 ARG 95 H 0.05 0.21 0.23 -0.55 8.46 8.40 2dkmA18 ARG 95 HA 0.03 0.35 1.05 -0.75 4.34 5.02 2dkmA18 ARG 95 HB2 0.01 -0.00 0.04 -0.04 1.90 1.90 2dkmA18 ARG 95 HB3 0.01 -0.02 -0.16 -0.04 1.80 1.59 2dkmA18 ARG 95 HG2 0.03 0.00 -0.27 -0.04 1.67 1.39 2dkmA18 ARG 95 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.52 2dkmA18 ARG 95 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2dkmA18 ARG 95 HD3 0.03 0.00 0.08 -0.04 3.22 3.28 2dkmA18 THR 96 H 0.03 0.27 0.24 -0.55 8.28 8.26 2dkmA18 THR 96 HA 0.04 0.16 0.75 -0.75 4.39 4.58 2dkmA18 THR 96 HB 0.05 -0.01 -0.12 -0.04 4.32 4.20 2dkmA18 THR 96 HG23 0.10 0.07 -0.25 -0.04 1.22 1.10 2dkmA18 PRO 97 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2dkmA18 PRO 97 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 2dkmA18 PRO 97 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2dkmA18 PRO 97 HG2 0.02 -0.00 -0.07 -0.04 2.03 1.93 2dkmA18 PRO 97 HG3 0.02 0.11 0.03 -0.04 2.03 2.15 2dkmA18 PRO 97 HD2 0.03 0.09 -0.03 -0.04 3.68 3.73 2dkmA18 PRO 97 HD3 0.03 0.17 0.08 -0.04 3.65 3.88 2dkmA18 THR 98 H 0.01 0.21 0.16 -0.55 8.28 8.11 2dkmA18 THR 98 HA 0.01 0.17 0.95 -0.75 4.39 4.76 2dkmA18 THR 98 HB 0.01 -0.00 -0.00 -0.04 4.32 4.29 2dkmA18 THR 98 HG23 0.01 0.05 -0.19 -0.04 1.22 1.05 2dkmA18 SER 99 H 0.01 0.21 0.06 -0.55 8.46 8.20 2dkmA18 SER 99 HA 0.01 0.17 0.62 -0.75 4.49 4.53 2dkmA18 SER 99 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2dkmA18 SER 99 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2dkmA18 GLY 100 H 0.01 0.18 -0.78 -0.55 8.43 7.29 2dkmA18 GLY 100 HA2 0.01 0.06 0.37 -0.51 4.01 3.93 2dkmA18 GLY 100 HA3 0.01 0.01 0.23 -0.51 4.01 3.74 2dkmA18 PRO 101 HA 0.00 0.06 0.47 -0.51 4.44 4.47 2dkmA18 PRO 101 HB2 0.00 0.00 -0.02 -0.04 2.28 2.22 2dkmA18 PRO 101 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2dkmA18 PRO 101 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2dkmA18 PRO 101 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2dkmA18 PRO 101 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2dkmA18 PRO 101 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 2dkmA18 SER 102 H 0.00 0.23 0.18 -0.55 8.46 8.33 2dkmA18 SER 102 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2dkmA18 SER 102 HB2 0.00 0.18 -0.41 -0.04 3.95 3.69 2dkmA18 SER 102 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.77 2dkmA18 SER 103 H 0.00 0.23 0.10 -0.55 8.46 8.25 2dkmA18 SER 103 HA 0.00 0.09 0.74 -0.75 4.49 4.57 2dkmA18 SER 103 HB2 0.00 0.02 -0.19 -0.04 3.95 3.74 2dkmA18 SER 103 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2dkmA18 GLY 104 H 0.00 0.12 0.04 -0.55 8.43 8.04 2dkmA18 GLY 104 HA2 0.00 0.14 0.31 -0.51 4.01 3.95 2dkmA18 GLY 104 HA3 0.00 0.06 0.20 -0.51 4.01 3.76