============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 -2.958 -9.621 -8.899 -99.200 -91.000 TYR 18 0.840 1.087 -9.335 1.238 -99.200 -91.000 PHE 28 1.000 -2.600 -5.910 0.608 -99.200 -91.000 TYR 37 0.840 0.215 7.034 5.953 -99.200 -91.000 TRP 44 1.040 9.122 -5.495 1.511 -99.200 -91.000 TRP6 44 1.020 7.184 -6.714 2.080 -99.200 -91.000 TRP 45 1.040 4.996 0.931 -2.040 -99.200 -91.000 TRP6 45 1.020 4.926 3.249 -2.472 -99.200 -91.000 HIS 49 0.900 -6.049 -3.417 5.266 -99.200 -91.000 HIS 58 0.900 5.312 -1.087 -6.720 -99.200 -91.000 TYR 60 0.840 0.974 -10.459 -3.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl8A20 GLY 1 HA2 0.00 -0.04 0.11 -0.51 4.01 3.58 2dl8A20 GLY 1 HA3 0.00 -0.07 0.19 -0.51 4.01 3.62 2dl8A20 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.04 2dl8A20 SER 2 HA 0.00 0.02 0.48 -0.75 4.49 4.24 2dl8A20 SER 2 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2dl8A20 SER 2 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 2dl8A20 SER 3 H 0.00 0.11 0.22 -0.55 8.46 8.24 2dl8A20 SER 3 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2dl8A20 SER 3 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2dl8A20 SER 3 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 2dl8A20 GLY 4 H 0.00 0.27 0.17 -0.55 8.43 8.33 2dl8A20 GLY 4 HA2 0.01 0.03 0.55 -0.51 4.01 4.09 2dl8A20 GLY 4 HA3 0.00 0.07 0.23 -0.51 4.01 3.80 2dl8A20 SER 5 H 0.01 0.12 0.12 -0.55 8.46 8.17 2dl8A20 SER 5 HA 0.01 0.12 0.70 -0.75 4.49 4.56 2dl8A20 SER 5 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2dl8A20 SER 5 HB3 0.02 0.09 -0.03 -0.04 3.93 3.97 2dl8A20 SER 6 H 0.01 0.13 0.17 -0.55 8.46 8.24 2dl8A20 SER 6 HA 0.01 0.12 0.69 -0.75 4.49 4.56 2dl8A20 SER 6 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dl8A20 SER 6 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 2dl8A20 GLY 7 H 0.02 0.17 0.10 -0.55 8.43 8.18 2dl8A20 GLY 7 HA2 0.04 0.17 0.81 -0.51 4.01 4.52 2dl8A20 GLY 7 HA3 0.03 0.01 0.35 -0.51 4.01 3.90 2dl8A20 GLU 8 H 0.04 0.24 0.05 -0.55 8.60 8.39 2dl8A20 GLU 8 HA 0.06 0.14 0.78 -0.75 4.29 4.52 2dl8A20 GLU 8 HB2 0.04 0.03 0.09 -0.04 2.09 2.20 2dl8A20 GLU 8 HB3 0.03 -0.08 -0.02 -0.04 1.99 1.89 2dl8A20 GLU 8 HG2 0.04 -0.03 0.06 -0.04 2.34 2.36 2dl8A20 GLU 8 HG3 0.04 0.17 -0.23 -0.04 2.34 2.29 2dl8A20 PRO 9 HA 0.15 0.20 0.56 -0.51 4.44 4.85 2dl8A20 PRO 9 HB2 0.03 -0.07 -0.03 -0.04 2.28 2.17 2dl8A20 PRO 9 HB3 0.32 0.01 0.08 -0.04 2.02 2.40 2dl8A20 PRO 9 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 2dl8A20 PRO 9 HG3 0.16 0.01 0.05 -0.04 2.03 2.21 2dl8A20 PRO 9 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 2dl8A20 PRO 9 HD3 0.11 0.17 0.22 -0.04 3.65 4.11 2dl8A20 ILE 10 H -0.00 0.57 0.29 -0.55 8.25 8.57 2dl8A20 ILE 10 HA -0.03 0.19 0.90 -0.75 4.18 4.48 2dl8A20 ILE 10 HB -0.13 -0.11 0.06 -0.04 1.89 1.66 2dl8A20 ILE 10 HG12 0.04 0.05 -0.13 -0.04 1.49 1.41 2dl8A20 ILE 10 HG13 0.08 0.06 -0.16 -0.04 1.21 1.16 2dl8A20 ILE 10 HG23 -0.13 0.01 -0.34 -0.04 0.93 0.42 2dl8A20 ILE 10 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.89 2dl8A20 GLU 11 H -0.07 0.23 0.14 -0.55 8.60 8.36 2dl8A20 GLU 11 HA -0.13 0.03 0.66 -0.75 4.29 4.09 2dl8A20 GLU 11 HB2 -0.07 0.06 0.23 -0.04 2.09 2.27 2dl8A20 GLU 11 HB3 -0.08 0.02 0.05 -0.04 1.99 1.94 2dl8A20 GLU 11 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.21 2dl8A20 GLU 11 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.16 2dl8A20 ALA 12 H -0.21 0.65 0.49 -0.55 8.40 8.78 2dl8A20 ALA 12 HA -0.22 0.14 1.01 -0.75 4.34 4.51 2dl8A20 ALA 12 HB3 -0.39 -0.02 -0.18 -0.04 1.41 0.77 2dl8A20 ILE 13 H -0.23 0.28 0.18 -0.55 8.25 7.93 2dl8A20 ILE 13 HA -0.18 0.23 0.97 -0.75 4.18 4.44 2dl8A20 ILE 13 HB -0.15 -0.03 0.07 -0.04 1.89 1.74 2dl8A20 ILE 13 HG12 -0.13 -0.04 -0.31 -0.04 1.49 0.97 2dl8A20 ILE 13 HG13 -0.10 0.00 -0.06 -0.04 1.21 1.02 2dl8A20 ILE 13 HG23 -0.11 0.07 -0.12 -0.04 0.93 0.73 2dl8A20 ILE 13 HD13 -0.09 0.07 -0.06 -0.04 0.88 0.76 2dl8A20 ALA 14 H -0.19 0.53 0.06 -0.55 8.40 8.25 2dl8A20 ALA 14 HA -0.25 0.14 0.46 -0.75 4.34 3.94 2dl8A20 ALA 14 HB3 0.03 -0.07 0.01 -0.04 1.41 1.34 2dl8A20 LYS 15 H -0.10 0.58 -0.33 -0.55 8.42 8.00 2dl8A20 LYS 15 HA -0.47 0.13 0.47 -0.75 4.32 3.69 2dl8A20 LYS 15 HB2 -0.27 -0.10 -0.39 -0.04 1.87 1.06 2dl8A20 LYS 15 HB3 -0.40 0.04 -0.17 -0.04 1.79 1.23 2dl8A20 LYS 15 HG2 -1.13 -0.01 -0.07 -0.04 1.46 0.21 2dl8A20 LYS 15 HG3 -0.48 -0.01 -0.06 -0.04 1.46 0.87 2dl8A20 LYS 15 HD2 -0.15 -0.04 -0.09 -0.04 1.69 1.37 2dl8A20 LYS 15 HD3 -0.20 0.09 -0.29 -0.04 1.68 1.24 2dl8A20 LYS 15 HE2 0.12 0.21 0.02 -0.04 2.99 3.31 2dl8A20 LYS 15 HE3 0.16 -0.08 -0.01 -0.04 2.99 3.02 2dl8A20 PHE 16 H 0.15 0.27 -0.06 -0.55 8.34 8.14 2dl8A20 PHE 16 HA 0.09 0.06 0.51 -0.75 4.62 4.53 2dl8A20 PHE 16 HB2 0.04 -0.01 -0.09 -0.04 3.15 3.05 2dl8A20 PHE 16 HB3 0.07 0.00 0.04 -0.04 3.06 3.13 2dl8A20 PHE 16 HD2 -0.16 -0.04 0.02 -0.04 7.28 7.06 2dl8A20 PHE 16 HE2 -0.09 -0.01 0.00 -0.04 7.38 7.25 2dl8A20 PHE 16 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 2dl8A20 ASP 17 H 0.26 0.12 0.12 -0.55 8.40 8.35 2dl8A20 ASP 17 HA 0.14 -0.07 0.48 -0.75 4.63 4.42 2dl8A20 ASP 17 HB2 0.05 0.09 0.10 -0.04 2.71 2.90 2dl8A20 ASP 17 HB3 0.11 -0.06 0.22 -0.04 2.70 2.92 2dl8A20 TYR 18 H -0.15 0.51 0.36 -0.55 8.29 8.45 2dl8A20 TYR 18 HA -0.37 0.13 0.98 -0.75 4.56 4.55 2dl8A20 TYR 18 HB2 -0.45 0.10 0.01 -0.04 3.06 2.68 2dl8A20 TYR 18 HB3 -2.17 -0.04 0.14 -0.04 2.98 0.86 2dl8A20 TYR 18 HD2 -1.25 0.10 -0.01 -0.04 7.15 5.95 2dl8A20 TYR 18 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.58 2dl8A20 VAL 19 H -1.06 0.20 0.11 -0.55 8.24 6.94 2dl8A20 VAL 19 HA -0.33 0.08 0.98 -0.75 4.13 4.10 2dl8A20 VAL 19 HB -0.21 0.03 -0.12 -0.04 2.12 1.78 2dl8A20 VAL 19 HG13 -0.30 -0.01 0.04 -0.04 0.97 0.66 2dl8A20 VAL 19 HG23 -0.14 0.04 -0.22 -0.04 0.95 0.58 2dl8A20 GLY 20 H -0.16 0.10 -0.34 -0.55 8.43 7.48 2dl8A20 GLY 20 HA2 0.05 -0.11 0.14 -0.51 4.01 3.57 2dl8A20 GLY 20 HA3 0.04 0.26 -0.23 -0.51 4.01 3.57 2dl8A20 ARG 21 H -0.09 0.08 0.28 -0.55 8.46 8.18 2dl8A20 ARG 21 HA -0.08 0.07 0.35 -0.75 4.34 3.93 2dl8A20 ARG 21 HB2 0.04 -0.10 0.17 -0.04 1.90 1.98 2dl8A20 ARG 21 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 2dl8A20 ARG 21 HG2 -0.12 0.11 0.13 -0.04 1.67 1.74 2dl8A20 ARG 21 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 2dl8A20 ARG 21 HD2 -0.05 0.04 0.07 -0.04 3.22 3.24 2dl8A20 ARG 21 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.17 2dl8A20 THR 22 H 0.01 -0.06 -0.27 -0.55 8.28 7.42 2dl8A20 THR 22 HA -0.01 0.28 0.88 -0.75 4.39 4.78 2dl8A20 THR 22 HB -0.02 -0.09 0.16 -0.04 4.32 4.32 2dl8A20 THR 22 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 2dl8A20 ALA 23 H -0.01 0.11 0.13 -0.55 8.40 8.08 2dl8A20 ALA 23 HA 0.01 0.16 0.38 -0.75 4.34 4.14 2dl8A20 ALA 23 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2dl8A20 ARG 24 H -0.03 -0.03 -0.11 -0.55 8.46 7.73 2dl8A20 ARG 24 HA -0.02 0.10 0.38 -0.75 4.34 4.05 2dl8A20 ARG 24 HB2 -0.12 -0.09 0.07 -0.04 1.90 1.73 2dl8A20 ARG 24 HB3 -0.17 -0.01 -0.07 -0.04 1.80 1.51 2dl8A20 ARG 24 HG2 -0.12 0.01 -0.01 -0.04 1.67 1.52 2dl8A20 ARG 24 HG3 -0.05 0.06 0.03 -0.04 1.67 1.67 2dl8A20 ARG 24 HD2 -0.05 -0.09 0.06 -0.04 3.22 3.10 2dl8A20 ARG 24 HD3 -0.08 -0.00 0.02 -0.04 3.22 3.12 2dl8A20 GLU 25 H -0.03 -0.09 -0.29 -0.55 8.60 7.64 2dl8A20 GLU 25 HA 0.13 0.06 0.50 -0.75 4.29 4.22 2dl8A20 GLU 25 HB2 0.11 -0.08 0.01 -0.04 2.09 2.09 2dl8A20 GLU 25 HB3 0.43 0.07 0.05 -0.04 1.99 2.49 2dl8A20 GLU 25 HG2 0.00 0.05 -0.01 -0.04 2.34 2.33 2dl8A20 GLU 25 HG3 -0.13 -0.07 0.01 -0.04 2.34 2.11 2dl8A20 LEU 26 H 0.32 0.39 0.31 -0.55 8.37 8.84 2dl8A20 LEU 26 HA 0.17 0.25 0.91 -0.75 4.35 4.93 2dl8A20 LEU 26 HB2 0.32 -0.03 0.02 -0.04 1.64 1.90 2dl8A20 LEU 26 HB3 0.30 0.03 -0.05 -0.04 1.64 1.88 2dl8A20 LEU 26 HG 0.17 -0.06 -0.08 -0.04 1.64 1.63 2dl8A20 LEU 26 HD13 0.17 -0.06 -0.22 -0.04 0.93 0.79 2dl8A20 LEU 26 HD23 0.15 0.07 -0.27 -0.04 0.89 0.80 2dl8A20 SER 27 H 0.15 0.26 0.17 -0.55 8.46 8.49 2dl8A20 SER 27 HA -0.17 0.07 0.84 -0.75 4.49 4.47 2dl8A20 SER 27 HB2 -0.06 0.11 0.12 -0.04 3.95 4.08 2dl8A20 SER 27 HB3 -0.06 -0.06 0.13 -0.04 3.93 3.89 2dl8A20 PHE 28 H -0.60 0.58 0.35 -0.55 8.34 8.12 2dl8A20 PHE 28 HA -0.11 0.15 0.79 -0.75 4.62 4.69 2dl8A20 PHE 28 HB2 -0.22 -0.01 0.09 -0.04 3.15 2.97 2dl8A20 PHE 28 HB3 -0.84 0.04 -0.17 -0.04 3.06 2.05 2dl8A20 PHE 28 HD2 -0.07 -0.01 -0.37 -0.04 7.28 6.79 2dl8A20 PHE 28 HE2 -0.01 0.07 0.04 -0.04 7.38 7.43 2dl8A20 PHE 28 HZ -0.29 -0.07 -0.02 -0.04 7.32 6.90 2dl8A20 LYS 29 H 0.21 0.17 0.17 -0.55 8.42 8.41 2dl8A20 LYS 29 HA 0.12 0.11 0.99 -0.75 4.32 4.78 2dl8A20 LYS 29 HB2 0.10 0.01 0.04 -0.04 1.87 1.97 2dl8A20 LYS 29 HB3 0.08 0.02 0.10 -0.04 1.79 1.95 2dl8A20 LYS 29 HG2 0.07 -0.04 -0.33 -0.04 1.46 1.12 2dl8A20 LYS 29 HG3 0.07 0.04 -0.04 -0.04 1.46 1.48 2dl8A20 LYS 29 HD2 0.05 -0.00 0.03 -0.04 1.69 1.72 2dl8A20 LYS 29 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 2dl8A20 LYS 29 HE2 0.02 0.03 -0.11 -0.04 2.99 2.88 2dl8A20 LYS 29 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2dl8A20 LYS 30 H 0.12 0.09 0.08 -0.55 8.42 8.16 2dl8A20 LYS 30 HA 0.07 0.07 0.09 -0.75 4.32 3.80 2dl8A20 LYS 30 HB2 0.12 -0.18 0.01 -0.04 1.87 1.77 2dl8A20 LYS 30 HB3 0.07 -0.01 0.10 -0.04 1.79 1.91 2dl8A20 LYS 30 HG2 -0.01 0.00 -0.31 -0.04 1.46 1.11 2dl8A20 LYS 30 HG3 -0.08 0.20 -0.23 -0.04 1.46 1.31 2dl8A20 LYS 30 HD2 0.09 0.13 0.03 -0.04 1.69 1.91 2dl8A20 LYS 30 HD3 0.09 -0.09 0.00 -0.04 1.68 1.65 2dl8A20 LYS 30 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2dl8A20 LYS 30 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 2dl8A20 GLY 31 H -0.04 0.45 0.14 -0.55 8.43 8.44 2dl8A20 GLY 31 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 2dl8A20 GLY 31 HA3 -0.01 0.15 0.69 -0.51 4.01 4.33 2dl8A20 ALA 32 H 0.03 0.30 -0.61 -0.55 8.40 7.58 2dl8A20 ALA 32 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 2dl8A20 ALA 32 HB3 0.09 0.01 0.09 -0.04 1.41 1.55 2dl8A20 SER 33 H -0.00 0.06 0.25 -0.55 8.46 8.22 2dl8A20 SER 33 HA -0.09 0.16 0.66 -0.75 4.49 4.46 2dl8A20 SER 33 HB2 -0.04 0.05 0.16 -0.04 3.95 4.08 2dl8A20 SER 33 HB3 -0.02 -0.07 0.20 -0.04 3.93 4.00 2dl8A20 LEU 34 H -0.16 0.68 0.38 -0.55 8.37 8.73 2dl8A20 LEU 34 HA -0.07 0.13 1.00 -0.75 4.35 4.64 2dl8A20 LEU 34 HB2 -0.34 -0.06 -0.09 -0.04 1.64 1.11 2dl8A20 LEU 34 HB3 -0.25 0.02 -0.06 -0.04 1.64 1.31 2dl8A20 LEU 34 HG -0.26 0.10 -0.60 -0.04 1.64 0.83 2dl8A20 LEU 34 HD13 -0.99 -0.03 -0.16 -0.04 0.93 -0.30 2dl8A20 LEU 34 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.45 2dl8A20 LEU 35 H -0.12 0.36 0.28 -0.55 8.37 8.34 2dl8A20 LEU 35 HA -0.18 0.20 0.88 -0.75 4.35 4.49 2dl8A20 LEU 35 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.56 2dl8A20 LEU 35 HB3 -0.31 -0.08 0.04 -0.04 1.64 1.26 2dl8A20 LEU 35 HG -0.14 0.01 -0.06 -0.04 1.64 1.40 2dl8A20 LEU 35 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2dl8A20 LEU 35 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 2dl8A20 LEU 36 H -0.22 0.46 0.25 -0.55 8.37 8.30 2dl8A20 LEU 36 HA -0.20 0.06 0.92 -0.75 4.35 4.37 2dl8A20 LEU 36 HB2 -0.20 0.02 0.10 -0.04 1.64 1.53 2dl8A20 LEU 36 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.59 2dl8A20 LEU 36 HG -0.41 0.13 -0.20 -0.04 1.64 1.12 2dl8A20 LEU 36 HD13 -1.52 -0.01 -0.18 -0.04 0.93 -0.82 2dl8A20 LEU 36 HD23 -0.24 0.01 -0.34 -0.04 0.89 0.27 2dl8A20 TYR 37 H 0.08 0.43 0.30 -0.55 8.29 8.54 2dl8A20 TYR 37 HA 0.09 0.15 0.97 -0.75 4.56 5.02 2dl8A20 TYR 37 HB2 0.10 0.21 0.25 -0.04 3.06 3.57 2dl8A20 TYR 37 HB3 0.07 -0.01 0.03 -0.04 2.98 3.03 2dl8A20 TYR 37 HD2 0.06 0.08 -0.09 -0.04 7.15 7.15 2dl8A20 TYR 37 HE2 0.03 0.02 -0.19 -0.04 6.85 6.67 2dl8A20 GLN 38 H 0.30 0.49 0.42 -0.55 8.47 9.13 2dl8A20 GLN 38 HA 0.15 0.23 0.74 -0.75 4.36 4.72 2dl8A20 GLN 38 HB2 0.12 0.04 -0.19 -0.04 2.15 2.09 2dl8A20 GLN 38 HB3 0.08 -0.04 -0.08 -0.04 2.02 1.93 2dl8A20 GLN 38 HG2 0.03 0.06 0.12 -0.04 2.40 2.58 2dl8A20 GLN 38 HG3 0.03 0.03 -0.02 -0.04 2.39 2.39 2dl8A20 GLN 38 HE21 -0.04 0.02 0.04 -0.04 6.97 6.95 2dl8A20 GLN 38 HE22 -0.08 0.17 0.01 -0.04 7.69 7.76 2dl8A20 ARG 39 H -0.13 0.24 0.07 -0.55 8.46 8.08 2dl8A20 ARG 39 HA -0.83 0.08 0.99 -0.75 4.34 3.83 2dl8A20 ARG 39 HB2 -1.07 0.01 0.02 -0.04 1.90 0.82 2dl8A20 ARG 39 HB3 -0.40 0.01 0.15 -0.04 1.80 1.51 2dl8A20 ARG 39 HG2 -0.49 -0.06 -0.09 -0.04 1.67 0.99 2dl8A20 ARG 39 HG3 -0.61 0.03 -0.18 -0.04 1.67 0.86 2dl8A20 ARG 39 HD2 -2.71 0.11 0.14 -0.04 3.22 0.72 2dl8A20 ARG 39 HD3 -2.06 -0.07 -0.01 -0.04 3.22 1.05 2dl8A20 ALA 40 H -0.09 0.05 -0.09 -0.55 8.40 7.72 2dl8A20 ALA 40 HA -0.03 0.07 0.24 -0.75 4.34 3.87 2dl8A20 ALA 40 HB3 0.07 -0.02 -0.17 -0.04 1.41 1.26 2dl8A20 SER 41 H -0.09 0.36 -0.23 -0.55 8.46 7.95 2dl8A20 SER 41 HA -0.05 0.22 0.44 -0.75 4.49 4.35 2dl8A20 SER 41 HB2 0.30 -0.06 -0.23 -0.04 3.95 3.92 2dl8A20 SER 41 HB3 0.12 -0.16 0.09 -0.04 3.93 3.93 2dl8A20 ASP 42 H -0.03 0.20 0.13 -0.55 8.40 8.15 2dl8A20 ASP 42 HA -0.16 0.15 0.45 -0.75 4.63 4.31 2dl8A20 ASP 42 HB2 -0.06 0.01 0.14 -0.04 2.71 2.77 2dl8A20 ASP 42 HB3 -0.05 0.01 0.01 -0.04 2.70 2.62 2dl8A20 ASP 43 H -0.02 -0.01 -0.45 -0.55 8.40 7.38 2dl8A20 ASP 43 HA -0.12 0.22 0.84 -0.75 4.63 4.82 2dl8A20 ASP 43 HB2 -0.13 -0.02 -0.00 -0.04 2.71 2.51 2dl8A20 ASP 43 HB3 -0.47 -0.02 0.18 -0.04 2.70 2.35 2dl8A20 TRP 44 H 0.00 0.54 -0.22 -0.55 7.97 7.75 2dl8A20 TRP 44 HA 0.16 0.16 0.55 -0.75 4.62 4.73 2dl8A20 TRP 44 HB2 -0.02 -0.10 -0.18 -0.04 3.23 2.90 2dl8A20 TRP 44 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 2dl8A20 TRP 44 HD1 0.01 -0.09 -0.25 -0.04 7.22 6.85 2dl8A20 TRP 44 HE1 0.04 -0.00 -0.07 -0.04 10.20 10.13 2dl8A20 TRP 44 HE3 0.10 -0.08 -0.29 -0.04 7.59 7.27 2dl8A20 TRP 44 HZ2 0.08 0.00 -0.01 -0.04 7.44 7.47 2dl8A20 TRP 44 HZ3 0.07 0.02 -0.14 -0.04 7.13 7.03 2dl8A20 TRP 44 HH2 0.17 -0.02 -0.01 -0.04 7.19 7.29 2dl8A20 TRP 45 H 0.60 0.10 0.31 -0.55 7.97 8.43 2dl8A20 TRP 45 HA 0.13 -0.01 0.97 -0.75 4.62 4.96 2dl8A20 TRP 45 HB2 0.10 0.12 -0.00 -0.04 3.23 3.40 2dl8A20 TRP 45 HB3 0.05 -0.03 0.06 -0.04 3.23 3.27 2dl8A20 TRP 45 HD1 0.13 -0.08 -0.50 -0.04 7.22 6.72 2dl8A20 TRP 45 HE1 0.61 0.00 -0.09 -0.04 10.20 10.69 2dl8A20 TRP 45 HE3 0.03 0.03 -0.08 -0.04 7.59 7.53 2dl8A20 TRP 45 HZ2 0.14 0.02 -0.05 -0.04 7.44 7.50 2dl8A20 TRP 45 HZ3 0.03 0.02 -0.28 -0.04 7.13 6.87 2dl8A20 TRP 45 HH2 0.04 0.03 -0.10 -0.04 7.19 7.11 2dl8A20 GLU 46 H 0.42 0.74 0.36 -0.55 8.60 9.58 2dl8A20 GLU 46 HA 0.19 0.41 1.13 -0.75 4.29 5.26 2dl8A20 GLU 46 HB2 0.17 -0.12 0.18 -0.04 2.09 2.27 2dl8A20 GLU 46 HB3 0.16 0.09 0.10 -0.04 1.99 2.30 2dl8A20 GLU 46 HG2 0.10 0.16 -0.18 -0.04 2.34 2.37 2dl8A20 GLU 46 HG3 0.06 -0.16 -0.30 -0.04 2.34 1.90 2dl8A20 GLY 47 H 0.13 0.27 0.05 -0.55 8.43 8.33 2dl8A20 GLY 47 HA2 -0.33 0.08 0.84 -0.51 4.01 4.10 2dl8A20 GLY 47 HA3 -0.20 0.33 0.55 -0.51 4.01 4.19 2dl8A20 ARG 48 H -0.24 0.52 0.24 -0.55 8.46 8.43 2dl8A20 ARG 48 HA 0.10 0.35 0.80 -0.75 4.34 4.83 2dl8A20 ARG 48 HB2 0.28 0.08 -0.24 -0.04 1.90 1.98 2dl8A20 ARG 48 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.77 2dl8A20 ARG 48 HG2 0.06 -0.17 -0.34 -0.04 1.67 1.18 2dl8A20 ARG 48 HG3 0.10 0.02 -0.37 -0.04 1.67 1.38 2dl8A20 ARG 48 HD2 0.15 0.03 -0.11 -0.04 3.22 3.25 2dl8A20 ARG 48 HD3 0.07 -0.06 -0.10 -0.04 3.22 3.08 2dl8A20 HIS 49 H 0.13 0.75 0.24 -0.55 8.41 8.99 2dl8A20 HIS 49 HA -0.01 0.14 1.00 -0.75 4.63 5.01 2dl8A20 HIS 49 HB2 0.03 0.01 -0.10 -0.04 3.26 3.16 2dl8A20 HIS 49 HB3 0.09 0.06 0.07 -0.04 3.20 3.38 2dl8A20 HIS 49 HD2 0.13 -0.06 -0.05 -0.04 6.97 6.95 2dl8A20 HIS 49 HE1 0.10 -0.08 0.03 -0.04 7.75 7.76 2dl8A20 ASN 50 H -0.10 0.23 0.15 -0.55 8.53 8.26 2dl8A20 ASN 50 HA -0.12 0.04 0.34 -0.75 4.76 4.26 2dl8A20 ASN 50 HB2 -0.58 -0.02 -0.03 -0.04 2.88 2.21 2dl8A20 ASN 50 HB3 -0.42 0.17 0.04 -0.04 2.79 2.54 2dl8A20 ASN 50 HD21 -0.10 0.05 0.13 -0.04 7.03 7.07 2dl8A20 ASN 50 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 2dl8A20 GLY 51 H -0.02 -0.02 -0.39 -0.55 8.43 7.45 2dl8A20 GLY 51 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 2dl8A20 GLY 51 HA3 -0.01 0.14 0.53 -0.51 4.01 4.16 2dl8A20 ILE 52 H 0.02 -0.02 -0.32 -0.55 8.25 7.39 2dl8A20 ILE 52 HA 0.05 0.17 0.95 -0.75 4.18 4.59 2dl8A20 ILE 52 HB 0.11 -0.03 0.16 -0.04 1.89 2.10 2dl8A20 ILE 52 HG12 -0.03 0.10 -0.43 -0.04 1.49 1.08 2dl8A20 ILE 52 HG13 0.03 -0.06 -0.03 -0.04 1.21 1.11 2dl8A20 ILE 52 HG23 0.08 0.02 -0.08 -0.04 0.93 0.91 2dl8A20 ILE 52 HD13 0.02 0.04 -0.05 -0.04 0.88 0.85 2dl8A20 ASP 53 H 0.07 0.19 0.12 -0.55 8.40 8.24 2dl8A20 ASP 53 HA 0.13 0.22 0.91 -0.75 4.63 5.14 2dl8A20 ASP 53 HB2 0.12 0.06 0.07 -0.04 2.71 2.93 2dl8A20 ASP 53 HB3 0.11 -0.06 0.06 -0.04 2.70 2.76 2dl8A20 GLY 54 H 0.12 0.29 0.19 -0.55 8.43 8.48 2dl8A20 GLY 54 HA2 0.06 0.02 0.50 -0.51 4.01 4.08 2dl8A20 GLY 54 HA3 0.09 0.24 0.42 -0.51 4.01 4.24 2dl8A20 LEU 55 H 0.09 0.73 0.30 -0.55 8.37 8.93 2dl8A20 LEU 55 HA 0.17 0.45 1.15 -0.75 4.35 5.36 2dl8A20 LEU 55 HB2 -0.14 -0.07 -0.15 -0.04 1.64 1.24 2dl8A20 LEU 55 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.52 2dl8A20 LEU 55 HG -0.10 0.01 -0.22 -0.04 1.64 1.29 2dl8A20 LEU 55 HD13 -0.60 -0.02 -0.09 -0.04 0.93 0.18 2dl8A20 LEU 55 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 2dl8A20 ILE 56 H 0.42 0.31 0.24 -0.55 8.25 8.67 2dl8A20 ILE 56 HA 0.31 0.25 0.92 -0.75 4.18 4.91 2dl8A20 ILE 56 HB 0.19 -0.11 -0.09 -0.04 1.89 1.84 2dl8A20 ILE 56 HG12 0.02 0.07 -0.19 -0.04 1.49 1.35 2dl8A20 ILE 56 HG13 0.16 -0.04 -0.74 -0.04 1.21 0.55 2dl8A20 ILE 56 HG23 -0.18 0.04 -0.25 -0.04 0.93 0.49 2dl8A20 ILE 56 HD13 -0.04 -0.03 -0.26 -0.04 0.88 0.52 2dl8A20 PRO 57 HA -0.34 0.18 0.41 -0.51 4.44 4.18 2dl8A20 PRO 57 HB2 -0.12 -0.19 0.01 -0.04 2.28 1.94 2dl8A20 PRO 57 HB3 -0.62 0.11 0.10 -0.04 2.02 1.57 2dl8A20 PRO 57 HG2 -0.21 0.00 0.05 -0.04 2.03 1.83 2dl8A20 PRO 57 HG3 -2.28 0.09 0.05 -0.04 2.03 -0.14 2dl8A20 PRO 57 HD2 0.16 0.16 0.18 -0.04 3.68 4.14 2dl8A20 PRO 57 HD3 -0.09 0.16 0.12 -0.04 3.65 3.80 2dl8A20 HIS 58 H 0.04 0.24 -0.05 -0.55 8.41 8.09 2dl8A20 HIS 58 HA 0.06 0.16 0.46 -0.75 4.63 4.55 2dl8A20 HIS 58 HB2 0.46 0.03 -0.07 -0.04 3.26 3.64 2dl8A20 HIS 58 HB3 0.08 0.03 0.04 -0.04 3.20 3.30 2dl8A20 HIS 58 HD2 0.05 -0.01 0.01 -0.04 6.97 6.97 2dl8A20 HIS 58 HE1 0.22 -0.01 0.03 -0.04 7.75 7.94 2dl8A20 GLN 59 H 0.06 -0.05 -0.35 -0.55 8.47 7.59 2dl8A20 GLN 59 HA 0.03 0.25 0.76 -0.75 4.36 4.64 2dl8A20 GLN 59 HB2 0.15 -0.06 0.04 -0.04 2.15 2.23 2dl8A20 GLN 59 HB3 -0.08 0.05 0.00 -0.04 2.02 1.95 2dl8A20 GLN 59 HG2 0.04 -0.04 -0.08 -0.04 2.40 2.27 2dl8A20 GLN 59 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 2dl8A20 GLN 59 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2dl8A20 GLN 59 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2dl8A20 TYR 60 H 0.22 0.06 -0.31 -0.55 8.29 7.70 2dl8A20 TYR 60 HA 0.19 0.23 0.80 -0.75 4.56 5.03 2dl8A20 TYR 60 HB2 0.07 -0.01 0.06 -0.04 3.06 3.14 2dl8A20 TYR 60 HB3 0.32 0.16 0.19 -0.04 2.98 3.60 2dl8A20 TYR 60 HD2 0.13 -0.00 -0.22 -0.04 7.15 7.02 2dl8A20 TYR 60 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 2dl8A20 ILE 61 H -0.11 0.34 -0.51 -0.55 8.25 7.43 2dl8A20 ILE 61 HA -0.23 0.07 0.59 -0.75 4.18 3.86 2dl8A20 ILE 61 HB -0.38 -0.05 -0.21 -0.04 1.89 1.21 2dl8A20 ILE 61 HG12 -0.30 0.09 -0.28 -0.04 1.49 0.96 2dl8A20 ILE 61 HG13 -0.25 -0.13 -0.07 -0.04 1.21 0.71 2dl8A20 ILE 61 HG23 -0.36 -0.04 -0.37 -0.04 0.93 0.11 2dl8A20 ILE 61 HD13 -0.64 -0.01 -0.40 -0.04 0.88 -0.22 2dl8A20 VAL 62 H -0.27 0.51 0.11 -0.55 8.24 8.03 2dl8A20 VAL 62 HA -0.26 0.21 0.94 -0.75 4.13 4.26 2dl8A20 VAL 62 HB -0.18 -0.02 0.16 -0.04 2.12 2.04 2dl8A20 VAL 62 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.65 2dl8A20 VAL 62 HG23 -0.20 -0.02 -0.21 -0.04 0.95 0.49 2dl8A20 VAL 63 H -0.32 0.23 -0.01 -0.55 8.24 7.59 2dl8A20 VAL 63 HA -0.35 0.01 0.27 -0.75 4.13 3.30 2dl8A20 VAL 63 HB -0.04 0.01 0.15 -0.04 2.12 2.19 2dl8A20 VAL 63 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 2dl8A20 VAL 63 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.46 2dl8A20 GLN 64 H -0.19 0.23 0.34 -0.55 8.47 8.30 2dl8A20 GLN 64 HA -0.08 0.07 0.81 -0.75 4.36 4.41 2dl8A20 GLN 64 HB2 -0.11 0.27 0.36 -0.04 2.15 2.63 2dl8A20 GLN 64 HB3 -0.08 -0.07 0.11 -0.04 2.02 1.95 2dl8A20 GLN 64 HG2 -0.11 -0.05 -0.13 -0.04 2.40 2.07 2dl8A20 GLN 64 HG3 -0.15 0.05 0.23 -0.04 2.39 2.49 2dl8A20 GLN 64 HE21 -0.12 -0.00 0.02 -0.04 6.97 6.83 2dl8A20 GLN 64 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.53 2dl8A20 ASP 65 H -0.04 0.24 0.06 -0.55 8.40 8.11 2dl8A20 ASP 65 HA -0.03 0.16 0.66 -0.75 4.63 4.67 2dl8A20 ASP 65 HB2 -0.00 0.01 0.01 -0.04 2.71 2.69 2dl8A20 ASP 65 HB3 0.00 -0.00 0.17 -0.04 2.70 2.83 2dl8A20 THR 66 H -0.04 0.29 -0.63 -0.55 8.28 7.35 2dl8A20 THR 66 HA -0.02 0.14 0.95 -0.75 4.39 4.70 2dl8A20 THR 66 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 2dl8A20 THR 66 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.11 2dl8A20 SER 67 H -0.01 0.13 0.12 -0.55 8.46 8.15 2dl8A20 SER 67 HA -0.01 0.13 0.66 -0.75 4.49 4.51 2dl8A20 SER 67 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2dl8A20 SER 67 HB3 -0.00 0.10 0.03 -0.04 3.93 4.02 2dl8A20 GLY 68 H -0.01 0.05 0.12 -0.55 8.43 8.04 2dl8A20 GLY 68 HA2 -0.01 0.10 0.37 -0.51 4.01 3.95 2dl8A20 GLY 68 HA3 -0.01 0.01 0.29 -0.51 4.01 3.80 2dl8A20 PRO 69 HA -0.01 0.07 0.43 -0.51 4.44 4.43 2dl8A20 PRO 69 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 2dl8A20 PRO 69 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2dl8A20 PRO 69 HG2 -0.01 0.01 0.16 -0.04 2.03 2.15 2dl8A20 PRO 69 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2dl8A20 PRO 69 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2dl8A20 PRO 69 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2dl8A20 SER 70 H -0.00 0.25 0.20 -0.55 8.46 8.36 2dl8A20 SER 70 HA -0.00 0.13 0.90 -0.75 4.49 4.77 2dl8A20 SER 70 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2dl8A20 SER 70 HB3 -0.00 0.04 -0.11 -0.04 3.93 3.82 2dl8A20 SER 71 H -0.00 0.17 0.08 -0.55 8.46 8.16 2dl8A20 SER 71 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 2dl8A20 SER 71 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2dl8A20 SER 71 HB3 -0.00 0.03 0.11 -0.04 3.93 4.02 2dl8A20 GLY 72 H -0.00 0.14 0.19 -0.55 8.43 8.22 2dl8A20 GLY 72 HA2 0.00 0.14 0.29 -0.51 4.01 3.94 2dl8A20 GLY 72 HA3 0.00 0.03 0.23 -0.51 4.01 3.76